Resonant two-photon ionization and mass-analyzed threshold ionization spectroscopy of 3,5-difluorophenol

NASA Astrophysics Data System (ADS)

Peng, Wei Chih; Wu, Pei Ying; Tzeng, Shen Yuan; Tzeng, Wen Bih

2018-05-01

The first electronic transition and adiabatic ionization energies of 3,5-difluorophenol (35DFP) have been identified as 37614 cm-1 and 72468 cm-1, respectively. These energy values of 35DFP are marginally higher than those of other positional isomers of difluorophenols (25DFP, 34DFP, and 24DFP). The observed active vibrations are primarily due to the in-plane and out-of-plane ring deformation and substituent-sensitive bending motions in the electronically excited (S1) and cationic ground (D0) states.

A discharge flow-photoionization mass spectrometric study of the FO(X 2 Pi i) radical. Photoionization efficiency spectrum and ionization energy

NASA Technical Reports Server (NTRS)

Zhang, Zhengyu; Kuo, Szu-Cherng; Klemm, R. Bruce; Monks, Paul S.; Stief, Louis J.

1994-01-01

Photoionization efficiency spectra of FO were measured over the wavelength range 80.0-100.0 nm and in the ionization threshold region, 94.0-100.0 nm, using a discharge flow-photoionization mass spectrometer apparatus coupled to a synchrotron radiation source. FO was generated by the reaction of F2P atoms with NO3 and via a F2O2 discharge. A value of 12.78 +/- 0.03 eV was obtained for the adiabatic ionization energy of FO from photoion thresholds which corresponds to FO(+)(X 3 Sigma -) from FO(X 2 Pi i). These results, which are the first to be obtained by direct Photo-ionization mass spectrometry (PIMS) measurements, corroborate those of a photoelectron spectroscopy (PES) study; however, the ionization energy determined here is free from interferences due to other species which complicated the PES measurement. A value of 109.5 +/- 8.0 kJ/mol for Delta f H 0 298(FO) is computed from the present value of IE(FO) and a previous appearance energy measurement, and a value for the proton affinity of FO is calculated to be 511.5 +/- 10.0 kJ/mol.

Electron ionization and dissociation of aliphatic amino acids

NASA Astrophysics Data System (ADS)

Papp, P.; Shchukin, P.; Kočíšek, J.; Matejčík, Š.

2012-09-01

We present experimental and theoretical study of electron ionization and dissociative ionization to the gas phase amino acids valine, leucine, and isoleucine. A crossed electron/molecular beams technique equipped with quadrupole mass analyzer has been applied to measure mass spectra and ion efficiency curves for formation of particular ions. From experimental data the ionization energies of the molecules and the appearance energies of the fragment ions were determined. Ab initio calculations (Density Functional Theory and G3MP2 methods) were performed in order to calculate the fragmentation paths and interpret the experimental data. The experimental ionization energies of parent molecules [P]+ 8.91 ± 0.05, 8.85 ± 0.05, and 8.79 ± 0.05 eV and G3MP2 ionization energies (adiabatic) of 8.89, 8.88, and 8.81 eV were determined for valine, leucine, and isoleucine, respectively, as well as the experimental and theoretical threshold energies for dissociative ionization channels. The comparison of experimental data with calculations resulted in identification of the ions as well as the neutral fragments formed in the dissociative reactions. Around 15 mass/charge ratio fragments were identified from the mass spectra by comparison of experimental appearance energies with calculated reaction enthalpies for particular dissociative reactions.

Quantum adiabatic computation and adiabatic conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wei Zhaohui; Ying Mingsheng

2007-08-15

Recently, quantum adiabatic computation has attracted more and more attention in the literature. It is a novel quantum computation model based on adiabatic approximation, and the analysis of a quantum adiabatic algorithm depends highly on the adiabatic conditions. However, it has been pointed out that the traditional adiabatic conditions are problematic. Thus, results obtained previously should be checked and sufficient adiabatic conditions applicable to adiabatic computation should be proposed. Based on a result of Tong et al. [Phys. Rev. Lett. 98, 150402 (2007)], we propose a modified adiabatic criterion which is more applicable to the analysis of adiabatic algorithms. Asmore » an example, we prove the validity of the local adiabatic search algorithm by employing our criterion.« less

Identification of four rotamers of m-methoxystyrene by resonant two-photon ionization and mass analyzed threshold ionization spectroscopy

NASA Astrophysics Data System (ADS)

Xu, Yanqi; Tzeng, Sheng Yuan; Shivatare, Vidya; Takahashi, Kaito; Zhang, Bing; Tzeng, Wen Bih

2015-03-01

We report the vibronic and cation spectra of four rotamers of m-methoxystyrene, recorded by using the two-color resonant two-photon ionization and mass-analyzed threshold ionization techniques. The excitation energies of the S1← S0 electronic transition are found to be 32 767, 32 907, 33 222, and 33 281 cm-1, and the corresponding adiabatic ionization energies are 65 391, 64 977, 65 114, and 64 525 cm-1 for these isomeric species. Most of the observed active vibrations in the electronically excited S1 and cationic ground D0 states involve in-plane ring deformation and substituent-sensitive bending motions. It is found that the relative orientation of the methoxyl with respect to the vinyl group does not influence the vibrational frequencies of the ring-substituent bending modes. The two dimensional potential energy surface calculations support our experimental finding that the isomerization is restricted in the S1 and D0 states.

Decoherence in adiabatic quantum computation

NASA Astrophysics Data System (ADS)

Albash, Tameem; Lidar, Daniel A.

2015-06-01

Recent experiments with increasingly larger numbers of qubits have sparked renewed interest in adiabatic quantum computation, and in particular quantum annealing. A central question that is repeatedly asked is whether quantum features of the evolution can survive over the long time scales used for quantum annealing relative to standard measures of the decoherence time. We reconsider the role of decoherence in adiabatic quantum computation and quantum annealing using the adiabatic quantum master-equation formalism. We restrict ourselves to the weak-coupling and singular-coupling limits, which correspond to decoherence in the energy eigenbasis and in the computational basis, respectively. We demonstrate that decoherence in the instantaneous energy eigenbasis does not necessarily detrimentally affect adiabatic quantum computation, and in particular that a short single-qubit T2 time need not imply adverse consequences for the success of the quantum adiabatic algorithm. We further demonstrate that boundary cancellation methods, designed to improve the fidelity of adiabatic quantum computing in the closed-system setting, remain beneficial in the open-system setting. To address the high computational cost of master-equation simulations, we also demonstrate that a quantum Monte Carlo algorithm that explicitly accounts for a thermal bosonic bath can be used to interpolate between classical and quantum annealing. Our study highlights and clarifies the significantly different role played by decoherence in the adiabatic and circuit models of quantum computing.

Ionization energies and electron affinities from a random-phase-approximation many-body Green's-function method including exchange interactions

NASA Astrophysics Data System (ADS)

Heßelmann, Andreas

2017-06-01

A many-body Green's-function method employing an infinite order summation of ring and exchange-ring contributions to the self-energy is presented. The individual correlation and relaxation contributions to the quasiparticle energies are calculated using an iterative scheme which utilizes density fitting of the particle-hole, particle-particle and hole-hole densities. It is shown that the ionization energies and electron affinities of this approach agree better with highly accurate coupled-cluster singles and doubles with perturbative triples energy difference results than those obtained with second-order Green's-function approaches. An analysis of the correlation and relaxation terms of the self-energy for the direct- and exchange-random-phase-approximation (RPA) Green's-function methods shows that the inclusion of exchange interactions leads to a reduction of the two contributions in magnitude. These differences, however, strongly cancel each other when summing the individual terms to the quasiparticle energies. Due to this, the direct- and exchange-RPA methods perform similarly for the description of ionization energies (IPs) and electron affinities (EAs). The coupled-cluster reference IPs and EAs, if corrected to the adiabatic energy differences between the neutral and charged molecules, were shown to be in very good agreement with experimental measurements.

Free Energy Reconstruction from Metadynamics or Adiabatic Free Energy Dynamics Simulations.

PubMed

Cuendet, Michel A; Tuckerman, Mark E

2014-08-12

In molecular dynamics simulations, most enhanced sampling methods are traditionally associated with one particular estimator to calculate the free energy surface (FES), such as the histogram, the mean force, or the bias potential. Here, we start from the realization that four enhanced sampling methods, metadynamics and well-tempered metadynamics (in their extended Lagrangian form), as well as driven adiabatic free energy dynamics (dAFED) and unified free energy dynamics (UFED), can be used in combination with any of the three above-mentioned FES estimators. We compare the convergence properties of these estimators on the alanine dipeptide and a sodium ion solvation shell. We find that the mean force estimator is superior in all cases. We also show that it can be marginally beneficial to combine information from the histogram and the force, provided that both are of comparable accuracy.

Acceptor Ionization Energies in GaN*

NASA Astrophysics Data System (ADS)

Wang, Hao; Ban Chen, An

2001-03-01

The k.p Hamiltonian and a model potential are used to deduce the acceptor ionization energies in GaN from a systematic study of the chemical trend in GaAs, GaP, and InP. The acceptors studied include Be, Mg, Ca, Zn, and Cd on the cation sites and C, Si, and Ge on the anion sites. Our calculated acceptor ionization energies are estimated to be accurate to better than ten percent across the board. The ionization energies of C and Be (152 and 187 meV respectively) in wurtzite GaN are found to be lower than that of Mg (224 meV). The C was found to behave like the hydrogenic acceptor in all systems and it has the smallest ionization energy among all the acceptors studied.

Theoretical prediction of the ionization energies of the C4H7 radicals: 1-methylallyl, 2-methylallyl, cyclopropylmethyl, and cyclobutyl radicals.

PubMed

Lau, Kai-Chung; Zheng, Wenxu; Wong, Ning-Bew; Li, Wai-Kee

2007-10-21

The ionization energies (IEs) for the 1-methylallyl, 2-methylallyl, cyclopropylmethyl, and cyclobutyl radicals have been calculated by the wave function based ab initio CCSD(T)/CBS approach, which involves the approximation to the complete basis set (CBS) limit at the coupled cluster level with single and double excitations plus quasiperturbative triple excitation [CCSD(T)]. The zero-point vibrational energy correction, the core-valence electronic correction, and the scalar relativistic effect correction are included in these calculations. The present CCSD(T)/CBS results are then compared with the IEs determined in the photoelectron experiment by Schultz et al. [J. Am. Chem. Soc. 106, 7336 (1984)] The predicted IE value (7.881 eV) of 2-methylallyl radical is found to compare very favorably with the experimental value of 7.90+/-0.02 eV. Two ionization transitions for cis-1-methylallyl and trans-1-methylallyl radicals have been considered here. The comparison between the predicted IE values and the previous measurements shows that the photoelectron peak observed by Schultz et al. likely corresponds to the adiabatic ionization transition for the trans-1-methylallyl radical to form trans-1-methylallyl cation. Although a precise IE value for the cyclopropylmethyl radical has not been directly determined, the experimental value deduced indirectly using other known energetic data is found to be in good accord with the present CCSD(T)/CBS prediction. We expect that the Franck-Condon factor for ionization transition of c-C4H7-->bicyclobutonium is much less favorable than that for ionization transition of c-C4H7-->planar-C4H7+, and the observed IE in the previous photoelectron experiment is likely due to the ionization transition for c-C4H7-->planar-C4H7+. Based on our CCSD(T)/CBS prediction, the ionization transition of c-C4H7-->bicyclobutonium with an IE value around 6.92 eV should be taken as the adiabatic ionization transition for the cyclobutyl radical. The present

Electronic energy transfer through non-adiabatic vibrational-electronic resonance. I. Theory for a dimer

NASA Astrophysics Data System (ADS)

Tiwari, Vivek; Peters, William K.; Jonas, David M.

2017-10-01

Non-adiabatic vibrational-electronic resonance in the excited electronic states of natural photosynthetic antennas drastically alters the adiabatic framework, in which electronic energy transfer has been conventionally studied, and suggests the possibility of exploiting non-adiabatic dynamics for directed energy transfer. Here, a generalized dimer model incorporates asymmetries between pigments, coupling to the environment, and the doubly excited state relevant for nonlinear spectroscopy. For this generalized dimer model, the vibrational tuning vector that drives energy transfer is derived and connected to decoherence between singly excited states. A correlation vector is connected to decoherence between the ground state and the doubly excited state. Optical decoherence between the ground and singly excited states involves linear combinations of the correlation and tuning vectors. Excitonic coupling modifies the tuning vector. The correlation and tuning vectors are not always orthogonal, and both can be asymmetric under pigment exchange, which affects energy transfer. For equal pigment vibrational frequencies, the nonadiabatic tuning vector becomes an anti-correlated delocalized linear combination of intramolecular vibrations of the two pigments, and the nonadiabatic energy transfer dynamics become separable. With exchange symmetry, the correlation and tuning vectors become delocalized intramolecular vibrations that are symmetric and antisymmetric under pigment exchange. Diabatic criteria for vibrational-excitonic resonance demonstrate that anti-correlated vibrations increase the range and speed of vibronically resonant energy transfer (the Golden Rule rate is a factor of 2 faster). A partial trace analysis shows that vibronic decoherence for a vibrational-excitonic resonance between two excitons is slower than their purely excitonic decoherence.

Electronic energy transfer through non-adiabatic vibrational-electronic resonance. I. Theory for a dimer.

PubMed

Tiwari, Vivek; Peters, William K; Jonas, David M

2017-10-21

Non-adiabatic vibrational-electronic resonance in the excited electronic states of natural photosynthetic antennas drastically alters the adiabatic framework, in which electronic energy transfer has been conventionally studied, and suggests the possibility of exploiting non-adiabatic dynamics for directed energy transfer. Here, a generalized dimer model incorporates asymmetries between pigments, coupling to the environment, and the doubly excited state relevant for nonlinear spectroscopy. For this generalized dimer model, the vibrational tuning vector that drives energy transfer is derived and connected to decoherence between singly excited states. A correlation vector is connected to decoherence between the ground state and the doubly excited state. Optical decoherence between the ground and singly excited states involves linear combinations of the correlation and tuning vectors. Excitonic coupling modifies the tuning vector. The correlation and tuning vectors are not always orthogonal, and both can be asymmetric under pigment exchange, which affects energy transfer. For equal pigment vibrational frequencies, the nonadiabatic tuning vector becomes an anti-correlated delocalized linear combination of intramolecular vibrations of the two pigments, and the nonadiabatic energy transfer dynamics become separable. With exchange symmetry, the correlation and tuning vectors become delocalized intramolecular vibrations that are symmetric and antisymmetric under pigment exchange. Diabatic criteria for vibrational-excitonic resonance demonstrate that anti-correlated vibrations increase the range and speed of vibronically resonant energy transfer (the Golden Rule rate is a factor of 2 faster). A partial trace analysis shows that vibronic decoherence for a vibrational-excitonic resonance between two excitons is slower than their purely excitonic decoherence.

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.

Adiabatic Soliton Laser

NASA Astrophysics Data System (ADS)

Bednyakova, Anastasia; Turitsyn, Sergei K.

2015-03-01

The key to generating stable optical pulses is mastery of nonlinear light dynamics in laser resonators. Modern techniques to control the buildup of laser pulses are based on nonlinear science and include classical solitons, dissipative solitons, parabolic pulses (similaritons) and various modifications and blending of these methods. Fiber lasers offer remarkable opportunities to apply one-dimensional nonlinear science models for the design and optimization of very practical laser systems. Here, we propose a new concept of a laser based on the adiabatic amplification of a soliton pulse in the cavity—the adiabatic soliton laser. The adiabatic change of the soliton parameters during evolution in the resonator relaxes the restriction on the pulse energy inherent in traditional soliton lasers. Theoretical analysis is confirmed by extensive numerical modeling.

Electron ionization of SiCl4

NASA Astrophysics Data System (ADS)

King, Simon J.; Price, Stephen D.

2011-02-01

Relative partial ionization cross sections (PICS) for the formation of fragment ions following electron ionization of SiCl4, in the electron energy range 30-200 eV, have been determined using time-of-flight mass spectrometry coupled with an ion coincidence technique. By this method, the contributions to the yield of each fragment ion from dissociative single, double, and triple ionization, are distinguished. These yields are quantified in the form of relative precursor-specific PICS, which are reported here for the first time for SiCl4. For the formation of singly charged ionic fragments, the low-energy maxima appearing in the PICS curves are due to contributions from single ionization involving predominantly indirect ionization processes, while contributions to the yields of these ions at higher electron energies are often dominated by dissociative double ionization. Our data, in the reduced form of relative PICS, are shown to be in good agreement with a previous determination of the PICS of SiCl4. Only for the formation of doubly charged fragment ions are the current relative PICS values lower than those measured in a previous study, although both datasets agree within combined error limits. The relative PICS data presented here include the first quantitative measurements of the formation of Cl2+ fragment ions and of the formation of ion pairs via dissociative double ionization. The peaks appearing in the 2D ion coincidence data are analyzed to provide further information concerning the mechanism and energetics of the charge-separating dissociations of SiCl42+. The lowest energy dicationic precursor state, leading to SiCl3+ + Cl+ formation, lies 27.4 ± 0.3 eV above the ground state of SiCl4 and is in close agreement with a calculated value of the adiabatic double ionization energy (27.3 eV).

Electron ionization of SiCl4.

PubMed

King, Simon J; Price, Stephen D

2011-02-21

Relative partial ionization cross sections (PICS) for the formation of fragment ions following electron ionization of SiCl(4), in the electron energy range 30-200 eV, have been determined using time-of-flight mass spectrometry coupled with an ion coincidence technique. By this method, the contributions to the yield of each fragment ion from dissociative single, double, and triple ionization, are distinguished. These yields are quantified in the form of relative precursor-specific PICS, which are reported here for the first time for SiCl(4). For the formation of singly charged ionic fragments, the low-energy maxima appearing in the PICS curves are due to contributions from single ionization involving predominantly indirect ionization processes, while contributions to the yields of these ions at higher electron energies are often dominated by dissociative double ionization. Our data, in the reduced form of relative PICS, are shown to be in good agreement with a previous determination of the PICS of SiCl(4). Only for the formation of doubly charged fragment ions are the current relative PICS values lower than those measured in a previous study, although both datasets agree within combined error limits. The relative PICS data presented here include the first quantitative measurements of the formation of Cl(2) (+) fragment ions and of the formation of ion pairs via dissociative double ionization. The peaks appearing in the 2D ion coincidence data are analyzed to provide further information concerning the mechanism and energetics of the charge-separating dissociations of SiCl(4) (2+). The lowest energy dicationic precursor state, leading to SiCl(3) (+) + Cl(+) formation, lies 27.4 ± 0.3 eV above the ground state of SiCl(4) and is in close agreement with a calculated value of the adiabatic double ionization energy (27.3 eV).

Calibration-quality adiabatic potential energy surfaces for H3(+) and its isotopologues.

PubMed

Pavanello, Michele; Adamowicz, Ludwik; Alijah, Alexander; Zobov, Nikolai F; Mizus, Irina I; Polyansky, Oleg L; Tennyson, Jonathan; Szidarovszky, Tamás; Császár, Attila G

2012-05-14

Calibration-quality ab initio adiabatic potential energy surfaces (PES) have been determined for all isotopologues of the molecular ion H(3)(+). The underlying Born-Oppenheimer electronic structure computations used optimized explicitly correlated shifted Gaussian functions. The surfaces include diagonal Born-Oppenheimer corrections computed from the accurate electronic wave functions. A fit to the 41,655 ab initio points is presented which gives a standard deviation better than 0.1 cm(-1) when restricted to the points up to 6000 cm(-1) above the first dissociation asymptote. Nuclear motion calculations utilizing this PES, called GLH3P, and an exact kinetic energy operator given in orthogonal internal coordinates are presented. The ro-vibrational transition frequencies for H(3)(+), H(2)D(+), and HD(2)(+) are compared with high resolution measurements. The most sophisticated and complete procedure employed to compute ro-vibrational energy levels, which makes explicit allowance for the inclusion of non-adiabatic effects, reproduces all the known ro-vibrational levels of the H(3)(+) isotopologues considered to better than 0.2 cm(-1). This represents a significant (order-of-magnitude) improvement compared to previous studies of transitions in the visible. Careful treatment of linear geometries is important for high frequency transitions and leads to new assignments for some of the previously observed lines. Prospects for further investigations of non-adiabatic effects in the H(3)(+) isotopologues are discussed. In short, the paper presents (a) an extremely accurate global potential energy surface of H(3)(+) resulting from high accuracy ab initio computations and global fit, (b) very accurate nuclear motion calculations of all available experimental line data up to 16,000 cm(-1), and (c) results suggest that we can predict accurately the lines of H(3)(+) towards dissociation and thus facilitate their experimental observation.

Calibration-quality adiabatic potential energy surfaces for H3+ and its isotopologues

NASA Astrophysics Data System (ADS)

Pavanello, Michele; Adamowicz, Ludwik; Alijah, Alexander; Zobov, Nikolai F.; Mizus, Irina I.; Polyansky, Oleg L.; Tennyson, Jonathan; Szidarovszky, Tamás; Császár, Attila G.

2012-05-01

Calibration-quality ab initio adiabatic potential energy surfaces (PES) have been determined for all isotopologues of the molecular ion H_3^+. The underlying Born-Oppenheimer electronic structure computations used optimized explicitly correlated shifted Gaussian functions. The surfaces include diagonal Born-Oppenheimer corrections computed from the accurate electronic wave functions. A fit to the 41 655 ab initio points is presented which gives a standard deviation better than 0.1 cm-1 when restricted to the points up to 6000 cm-1 above the first dissociation asymptote. Nuclear motion calculations utilizing this PES, called GLH3P, and an exact kinetic energy operator given in orthogonal internal coordinates are presented. The ro-vibrational transition frequencies for H_3^+, H2D+, and HD_2^+ are compared with high resolution measurements. The most sophisticated and complete procedure employed to compute ro-vibrational energy levels, which makes explicit allowance for the inclusion of non-adiabatic effects, reproduces all the known ro-vibrational levels of the H_3^+ isotopologues considered to better than 0.2 cm-1. This represents a significant (order-of-magnitude) improvement compared to previous studies of transitions in the visible. Careful treatment of linear geometries is important for high frequency transitions and leads to new assignments for some of the previously observed lines. Prospects for further investigations of non-adiabatic effects in the H_3^+ isotopologues are discussed. In short, the paper presents (a) an extremely accurate global potential energy surface of H_3^+ resulting from high accuracy ab initio computations and global fit, (b) very accurate nuclear motion calculations of all available experimental line data up to 16 000 cm-1, and (c) results suggest that we can predict accurately the lines of H_3^+ towards dissociation and thus facilitate their experimental observation.

Generalized shortcuts to adiabaticity and enhanced robustness against decoherence

NASA Astrophysics Data System (ADS)

Santos, Alan C.; Sarandy, Marcelo S.

2018-01-01

Shortcuts to adiabaticity provide a general approach to mimic adiabatic quantum processes via arbitrarily fast evolutions in Hilbert space. For these counter-diabatic evolutions, higher speed comes at higher energy cost. Here, the counter-diabatic theory is employed as a minimal energy demanding scheme for speeding up adiabatic tasks. As a by-product, we show that this approach can be used to obtain infinite classes of transitionless models, including time-independent Hamiltonians under certain conditions over the eigenstates of the original Hamiltonian. We apply these results to investigate shortcuts to adiabaticity in decohering environments by introducing the requirement of a fixed energy resource. In this scenario, we show that generalized transitionless evolutions can be more robust against decoherence than their adiabatic counterparts. We illustrate this enhanced robustness both for the Landau-Zener model and for quantum gate Hamiltonians.

Charge transfer and ionization in collisions of Si3+ with H from low to high energy

NASA Astrophysics Data System (ADS)

Wang, J. G.; He, B.; Ning, Y.; Liu, C. L.; Yan, J.; Stancil, P. C.; Schultz, D. R.

2006-11-01

Charge transfer processes due to collisions of ground state Si3+(3sS1) ions with atomic hydrogen are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) and classical-trajectory Monte Carlo (CTMC) methods. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained from Herrero [J. Phys. B 29, 5583 (1996)] which were calculated with a full configuration-interaction method. Total and state-selective single-electron capture cross sections are obtained for collision energies from 0.01eV/u to 1MeV/u . Total and state-selective rate coefficients are also presented for temperatures from 2×103K to 107K . Comparison with existing data reveals that the total CTMC cross sections are in good agreement with the experimental measurements at the higher considered energies and that previous Landau-Zener calculations underestimate the total rate coefficients by a factor of up to two. The CTMC calculations of target ionization are presented for high energies.

Orbital-resolved nonadiabatic tunneling ionization

NASA Astrophysics Data System (ADS)

Zhang, Qingbin; Basnayake, Gihan; Winney, Alexander; Lin, Yun Fei; Debrah, Duke; Lee, Suk Kyoung; Li, Wen

2017-08-01

In this theoretical work, we show that both the orbital helicity (p+ vs p-) and the adiabaticity of tunneling have a significant effect on the initial conditions of tunneling ionization. We developed a hybrid quantum (numerical solution of the time-dependent Schrödinger equation) and classical (back propagation of trajectories) approach to extract orbital-specific initial conditions of electrons at the tunneling exit. Clear physical insight connecting these initial conditions with the final momentum and deflection angles of electrons are presented. Moreover, the adiabaticity of tunneling ionization is characterized by comparing the initial conditions with those with a static field. Significant nonadiabatic tunneling is found to persist beyond a Keldysh parameter of less than 0.5.

Ionizing Energy Depositions After Fast Neutron Interactions in Silicon

DOE PAGES

Bergmann, Benedikt; Pospisil, Stanislav; Caicedo, Ivan; ...

2016-06-01

In our study we present the ionizing energy depositions in a 300 μm thick silicon layer after fast neutron impact. With the Time-of-Flight (ToF) technique, the ionizing energy deposition spectra of recoil silicons and secondary charged particles were assigned to (quasi-)monoenergetic neutron energies in the range from 180 keV to hundreds of MeV. We also show and interpret representative measured energy spectra. By separating the ionizing energy losses of the recoil silicon from energy depositions by products of nuclear reactions, the competition of ionizing (IEL) and non-ionizing energy losses (NIEL) of a recoil silicon within the silicon lattice was investigated.more » Furthermore, the data give supplementary information to the results of a previous measurement and are compared with different theoretical predictions.« less

Ionizing Energy Depositions After Fast Neutron Interactions in Silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bergmann, Benedikt; Pospisil, Stanislav; Caicedo, Ivan

In our study we present the ionizing energy depositions in a 300 μm thick silicon layer after fast neutron impact. With the Time-of-Flight (ToF) technique, the ionizing energy deposition spectra of recoil silicons and secondary charged particles were assigned to (quasi-)monoenergetic neutron energies in the range from 180 keV to hundreds of MeV. We also show and interpret representative measured energy spectra. By separating the ionizing energy losses of the recoil silicon from energy depositions by products of nuclear reactions, the competition of ionizing (IEL) and non-ionizing energy losses (NIEL) of a recoil silicon within the silicon lattice was investigated.more » Furthermore, the data give supplementary information to the results of a previous measurement and are compared with different theoretical predictions.« less

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.

Low-loss and energy efficient modulation in silicon photonic waveguides by adiabatic elimination scheme

NASA Astrophysics Data System (ADS)

Mrejen, Michael; Suchowski, Haim; Bachelard, Nicolas; Wang, Yuan; Zhang, Xiang

2017-07-01

High-speed Silicon Photonics calls for solutions providing a small footprint, high density, and minimum crosstalk, as exemplified by the recent development of integrated optical modulators. Yet, the performances of such modulators are hindered by intrinsic material losses, which results in low energy efficiency. Using the concept of Adiabatic Elimination, here, we introduce a scheme allowing for the low-loss modulation in densely packed waveguides. Our system is composed of two waveguides, whose coupling is mediated by an intermediate third waveguide. The signal is carried by the two outer modes, while the active control of their coupling is achieved via the intermediate dark mode. The modulation is performed by the manipulation of the central-waveguide mode index, leaving the signal-carrying waveguides unaffected by the loss. We discuss how Adiabatic Elimination provides a solution for mitigating signal losses and designing relatively compact, broadband, and energy-efficient integrated optical modulators.

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.

Calculations of acceptor ionization energies in GaN

NASA Astrophysics Data System (ADS)

Wang, H.; Chen, A.-B.

2001-03-01

The k.p Hamiltonian and a model potential are used to deduce the acceptor ionization energies in GaN from a systematic study of the chemical trend in GaAs, GaP, and InP. The acceptors studied include Be, Mg, Ca, Zn, and Cd on the cation sites and C, Si, and Ge on the anion sites. Our calculated acceptor ionization energies are estimated to be accurate to better than 10% across the board. The ionization energies of C and Be (152 and 187 meV, respectively) in wurtzite GaN are found to be lower than that of Mg (224 meV). The C was found to behave like the hydrogenic acceptor in all systems and it has the smallest ionization energy among all the acceptors studied.

Renormalization group method based on the ionization energy theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arulsamy, Andrew Das, E-mail: sadwerdna@gmail.com; School of Physics, University of Sydney, Sydney, New South Wales 2006

2011-03-15

Proofs are developed to explicitly show that the ionization energy theory is a renormalized theory, which mathematically exactly satisfies the renormalization group formalisms developed by Gell-Mann-Low, Shankar and Zinn-Justin. However, the cutoff parameter for the ionization energy theory relies on the energy-level spacing, instead of lattice point spacing in k-space. Subsequently, we apply the earlier proofs to prove that the mathematical structure of the ionization-energy dressed electron-electron screened Coulomb potential is exactly the same as the ionization-energy dressed electron-phonon interaction potential. The latter proof is proven by means of the second-order time-independent perturbation theory with the heavier effective mass condition,more » as required by the electron-electron screened Coulomb potential. The outcome of this proof is that we can derive the heat capacity and the Debye frequency as a function of ionization energy, which can be applied in strongly correlated matter and nanostructures.« less

Thermally assisted adiabatic quantum computation.

PubMed

Amin, M H S; Love, Peter J; Truncik, C J S

2008-02-15

We study the effect of a thermal environment on adiabatic quantum computation using the Bloch-Redfield formalism. We show that in certain cases the environment can enhance the performance in two different ways: (i) by introducing a time scale for thermal mixing near the anticrossing that is smaller than the adiabatic time scale, and (ii) by relaxation after the anticrossing. The former can enhance the scaling of computation when the environment is super-Ohmic, while the latter can only provide a prefactor enhancement. We apply our method to the case of adiabatic Grover search and show that performance better than classical is possible with a super-Ohmic environment, with no a priori knowledge of the energy spectrum.

Effect of local minima on adiabatic quantum optimization.

PubMed

Amin, M H S

2008-04-04

We present a perturbative method to estimate the spectral gap for adiabatic quantum optimization, based on the structure of the energy levels in the problem Hamiltonian. We show that, for problems that have an exponentially large number of local minima close to the global minimum, the gap becomes exponentially small making the computation time exponentially long. The quantum advantage of adiabatic quantum computation may then be accessed only via the local adiabatic evolution, which requires phase coherence throughout the evolution and knowledge of the spectrum. Such problems, therefore, are not suitable for adiabatic quantum computation.

Ionized cluster beam deposition

NASA Technical Reports Server (NTRS)

Kirkpatrick, A. R.

1983-01-01

Ionized Cluster Beam (ICB) deposition, a new technique originated by Takagi of Kyoto University in Japan, offers a number of unique capabilities for thin film metallization as well as for deposition of active semiconductor materials. ICB allows average energy per deposited atom to be controlled and involves impact kinetics which result in high diffusion energies of atoms on the growth surface. To a greater degree than in other techniques, ICB involves quantitative process parameters which can be utilized to strongly control the characteristics of films being deposited. In the ICB deposition process, material to be deposited is vaporized into a vacuum chamber from a confinement crucible at high temperature. Crucible nozzle configuration and operating temperature are such that emerging vapor undergoes supercondensation following adiabatic expansion through the nozzle.

Adiabatic transfer of energy fluctuations between membranes inside an optical cavity

NASA Astrophysics Data System (ADS)

Garg, Devender; Chauhan, Anil K.; Biswas, Asoka

2017-08-01

A scheme is presented for the adiabatic transfer of average fluctuations in the phonon number between two membranes in an optical cavity. We show that by driving the cavity modes with external time-delayed pulses, one can obtain an effect analogous to stimulated Raman adiabatic passage in the atomic systems. The adiabatic transfer of fluctuations from one membrane to the other is attained through a "dark" mode, which is robust against decay of the mediating cavity mode. The results are supported with analytical and numerical calculations with experimentally feasible parameters.

Polycyclic Aromatic Hydrocarbon Ionization Energy Lowering in Water Ices

NASA Technical Reports Server (NTRS)

Gudipati, Murthy S.; Allamandola, Louis J.

2004-01-01

In studying various interstellar and solar system ice analogs, we have recently found that upon vacuum ultraviolet photolysis, polycyclic aromatic hydrocarbons (PAHs) frozen in water ice at low temperatures are easily ionized and indefinitely stabilized as trapped ions (Gudipati; Gudipati & Allamandola). Here we report the first experimental study that shows that PAH ionization energy is significantly lowered in PAH/H2O ices, in agreement with recent theoretical work (Woon & Park). The ionization energy (IE) of the PAH studied here, quaterrylene (C40H20, IE = 6.11 eV), is lowered by up to 2.11 eV in water ice. PAH ionization energy reduction in low-temperature water ice substantially expands the astronomical regions in which trapped ions and electrons may be important. This reduction in ionization energy should also hold for other types of trapped species in waterrich interstellar, circumstellar, and solar system ices. Subject headings: ISM: clouds - methods: laboratory - molecular processes - radiation mechanisms: nonthermal -ultraviolet: ISM - ultraviolet: solar system

Non-adiabatic quantum reactive scattering in hyperspherical coordinates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kendrick, Brian K.

A new electronically non-adiabatic quantum reactive scattering methodology is presented based on a time-independent coupled channel formalism and the adiabatically adjusting principal axis hyperspherical coordinates of Pack and Parker [J. Chem. Phys. 87, 3888 (1987)]. The methodology computes the full state-to-state scattering matrix for A + B 2(v, j) ↔ AB(v', j') + B and A + AB(v, j) → A + AB(v', j') reactions that involve two coupled electronic states which exhibit a conical intersection. The methodology accurately treats all six degrees of freedom relative to the center-of-mass which includes non-zero total angular momentum J and identical particle exchangemore » symmetry. The new methodology is applied to the ultracold hydrogen exchange reaction for which large geometric phase effects have been recently reported [B. K. Kendrick et al., Phys. Rev. Lett. 115, 153201 (2015)]. Rate coefficients for the H/D + HD(v = 4, j = 0) → H/D + HD(v', j') reactions are reported for collision energies between 1 μK and 100 K (total energy ≈1.9 eV). A new diabatic potential energy matrix is developed based on the Boothroyd, Keogh, Martin, and Peterson (BKMP2) and double many body expansion plus single-polynomial (DSP) adiabatic potential energy surfaces for the ground and first excited electronic states of H 3, respectively. The rate coefficients computed using the new non-adiabatic methodology and diabatic potential matrix reproduce the recently reported rates that include the geometric phase and are computed using a single adiabatic ground electronic state potential energy surface (BKMP2). The dramatic enhancement and suppression of the ultracold rates due to the geometric phase are confirmed as well as its effects on several shape resonances near 1 K. In conclusion, the results reported here represent the first fully non-adiabatic quantum reactive scattering calculation for an ultracold reaction and validate the importance of the geometric phase on the Wigner

Non-adiabatic quantum reactive scattering in hyperspherical coordinates

NASA Astrophysics Data System (ADS)

Kendrick, Brian K.

2018-01-01

A new electronically non-adiabatic quantum reactive scattering methodology is presented based on a time-independent coupled channel formalism and the adiabatically adjusting principal axis hyperspherical coordinates of Pack and Parker [J. Chem. Phys. 87, 3888 (1987)]. The methodology computes the full state-to-state scattering matrix for A + B2(v , j) ↔ AB(v ', j') + B and A + AB(v , j) → A + AB(v ', j') reactions that involve two coupled electronic states which exhibit a conical intersection. The methodology accurately treats all six degrees of freedom relative to the center-of-mass which includes non-zero total angular momentum J and identical particle exchange symmetry. The new methodology is applied to the ultracold hydrogen exchange reaction for which large geometric phase effects have been recently reported [B. K. Kendrick et al., Phys. Rev. Lett. 115, 153201 (2015)]. Rate coefficients for the H/D + HD(v = 4, j = 0) → H/D + HD(v ', j') reactions are reported for collision energies between 1 μK and 100 K (total energy ≈1.9 eV). A new diabatic potential energy matrix is developed based on the Boothroyd, Keogh, Martin, and Peterson (BKMP2) and double many body expansion plus single-polynomial (DSP) adiabatic potential energy surfaces for the ground and first excited electronic states of H3, respectively. The rate coefficients computed using the new non-adiabatic methodology and diabatic potential matrix reproduce the recently reported rates that include the geometric phase and are computed using a single adiabatic ground electronic state potential energy surface (BKMP2). The dramatic enhancement and suppression of the ultracold rates due to the geometric phase are confirmed as well as its effects on several shape resonances near 1 K. The results reported here represent the first fully non-adiabatic quantum reactive scattering calculation for an ultracold reaction and validate the importance of the geometric phase on the Wigner threshold behavior.

Non-adiabatic quantum reactive scattering in hyperspherical coordinates

DOE PAGES

Kendrick, Brian K.

2018-01-28

A new electronically non-adiabatic quantum reactive scattering methodology is presented based on a time-independent coupled channel formalism and the adiabatically adjusting principal axis hyperspherical coordinates of Pack and Parker [J. Chem. Phys. 87, 3888 (1987)]. The methodology computes the full state-to-state scattering matrix for A + B 2(v, j) ↔ AB(v', j') + B and A + AB(v, j) → A + AB(v', j') reactions that involve two coupled electronic states which exhibit a conical intersection. The methodology accurately treats all six degrees of freedom relative to the center-of-mass which includes non-zero total angular momentum J and identical particle exchangemore » symmetry. The new methodology is applied to the ultracold hydrogen exchange reaction for which large geometric phase effects have been recently reported [B. K. Kendrick et al., Phys. Rev. Lett. 115, 153201 (2015)]. Rate coefficients for the H/D + HD(v = 4, j = 0) → H/D + HD(v', j') reactions are reported for collision energies between 1 μK and 100 K (total energy ≈1.9 eV). A new diabatic potential energy matrix is developed based on the Boothroyd, Keogh, Martin, and Peterson (BKMP2) and double many body expansion plus single-polynomial (DSP) adiabatic potential energy surfaces for the ground and first excited electronic states of H 3, respectively. The rate coefficients computed using the new non-adiabatic methodology and diabatic potential matrix reproduce the recently reported rates that include the geometric phase and are computed using a single adiabatic ground electronic state potential energy surface (BKMP2). The dramatic enhancement and suppression of the ultracold rates due to the geometric phase are confirmed as well as its effects on several shape resonances near 1 K. In conclusion, the results reported here represent the first fully non-adiabatic quantum reactive scattering calculation for an ultracold reaction and validate the importance of the geometric phase on the Wigner

Ground Levels and Ionization Energies for the Neutral Atoms

National Institute of Standards and Technology Data Gateway

SRD 111 Ground Levels and Ionization Energies for the Neutral Atoms (Web, free access)   Data for ground state electron configurations and ionization energies for the neutral atoms (Z = 1-104) including references.

Ultrafast multiphoton ionization dynamics and control of NaK molecules

NASA Astrophysics Data System (ADS)

Davidsson, Jan; Hansson, Tony; Mukhtar, Emad

1998-12-01

The multiphoton ionization dynamics of NaK molecules is investigated experimentally using one-color pump-probe femtosecond spectroscopy at 795 nm and intermediate laser field strengths (about 10 GW/cm2). Both NaK+ and Na+ ions are detected as a function of pulse separation time, pulse intensities, and strong pulse-weak pulse order. To aid in the analysis, the potential energy curves of the two lowest electronic states of NaK+ and the electronic transition dipole moment between them are calculated by the GAUSSIAN94 UCIS method. Different ionization pathways are identified by Franck-Condon analysis, and vibrational dynamics in the A 1Σ+ and 3 1Π states, as well as in the ground state, is observed. Further, the existence of a highly excited (above the adiabatic ionization limit) neutral state of NaK is proposed. By changing the strong pulse-weak pulse order of the pulses, the ionization pathways for production of both ions can be varied and thus controlled.

Adiabatic regularization for gauge fields and the conformal anomaly

NASA Astrophysics Data System (ADS)

Chu, Chong-Sun; Koyama, Yoji

2017-03-01

Adiabatic regularization for quantum field theory in conformally flat spacetime is known for scalar and Dirac fermion fields. In this paper, we complete the construction by establishing the adiabatic regularization scheme for the gauge field. We show that the adiabatic expansion for the mode functions and the adiabatic vacuum can be defined in a similar way using Wentzel-Kramers-Brillouin-type (WKB-type) solutions as the scalar fields. As an application of the adiabatic method, we compute the trace of the energy momentum tensor and reproduce the known result for the conformal anomaly obtained by the other regularization methods. The availability of the adiabatic expansion scheme for the gauge field allows one to study various renormalized physical quantities of theories coupled to (non-Abelian) gauge fields in conformally flat spacetime, such as conformal supersymmetric Yang Mills, inflation, and cosmology.

Excitation energies from Görling-Levy perturbation theory along the range-separated adiabatic connection

NASA Astrophysics Data System (ADS)

Rebolini, Elisa; Teale, Andrew M.; Helgaker, Trygve; Savin, Andreas; Toulouse, Julien

2018-06-01

A Görling-Levy (GL)-based perturbation theory along the range-separated adiabatic connection is assessed for the calculation of electronic excitation energies. In comparison with the Rayleigh-Schrödinger (RS)-based perturbation theory this GL-based perturbation theory keeps the ground-state density constant at each order and thus gives the correct ionisation energy at each order. Excitation energies up to first order in the perturbation have been calculated numerically for the helium and beryllium atoms and the hydrogen molecule without introducing any density-functional approximations. In comparison with the RS-based perturbation theory, the present GL-based perturbation theory gives much more accurate excitation energies for Rydberg states but similar excitation energies for valence states.

Hydrodynamic Models of Line-Driven Accretion Disk Winds III: Local Ionization Equilibrium

NASA Technical Reports Server (NTRS)

Pereyra, Nicolas Antonio; Kallman, Timothy R.; White, Nicholas E. (Technical Monitor)

2002-01-01

We present time-dependent numerical hydrodynamic models of line-driven accretion disk winds in cataclysmic variable systems and calculate wind mass-loss rates and terminal velocities. The models are 2.5-dimensional, include an energy balance condition with radiative heating and cooling processes, and includes local ionization equilibrium introducing time dependence and spatial dependence on the line radiation force parameters. The radiation field is assumed to originate in an optically thick accretion disk. Wind ion populations are calculated under the assumption that local ionization equilibrium is determined by photoionization and radiative recombination, similar to a photoionized nebula. We find a steady wind flowing from the accretion disk. Radiative heating tends to maintain the temperature in the higher density wind regions near the disk surface, rather than cooling adiabatically. For a disk luminosity L (sub disk) = solar luminosity, white dwarf mass M(sub wd) = 0.6 solar mass, and white dwarf radii R(sub wd) = 0.01 solar radius, we obtain a wind mass-loss rate of M(sub wind) = 4 x 10(exp -12) solar mass yr(exp -1) and a terminal velocity of approximately 3000 km per second. These results confirm the general velocity and density structures found in our earlier constant ionization equilibrium adiabatic CV wind models. Further we establish here 2.5D numerical models that can be extended to QSO/AGN winds where the local ionization equilibrium will play a crucial role in the overall dynamics.

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.

The effect of pi-stacking, h-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine-adenine, thymine-thymine and adenine-thymine dimers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bravaya, Ksenia B.; Kostko, Oleg; Ahmed, Musahid

A combined theoretical and experimental study of the ionized dimers of thymine and adenine, TT, AA, and AT, is presented. Adiabatic and vertical ionization energies(IEs) for monomers and dimers as well as thresholds for the appearance of the protonated species are reported and analyzed. Non-covalent interactions stronglyaffect the observed IEs. The magnitude and the nature of the effect is different for different isomers of the dimers. The computations reveal that for TT, the largestchanges in vertical IEs (0.4 eV) occur in asymmetric h-bonded and symmetric pi- stacked isomers, whereas in the lowest-energy symmetric h-bonded dimer the shiftin IEs is muchmore » smaller (0.1 eV). The origin of the shift and the character of the ionized states is different in asymmetric h-bonded and symmetric stacked isomers. Inthe former, the initial hole is localized on one of the fragments, and the shift is due to the electrostatic stabilization of the positive charge of the ionized fragment by thedipole moment of the neutral fragment. In the latter, the hole is delocalized, and the change in IE is proportional to the overlap of the fragments' MOs. The shifts in AAare much smaller due to a less effcient overlap and a smaller dipole moment. The ionization of the h-bonded dimers results in barrierless (or nearly barrierless) protontransfer, whereas the pi-stacked dimers relax to structures with the hole stabilized by the delocalization or electrostatic interactions.« less

An adiabatic quantum flux parametron as an ultra-low-power logic device

NASA Astrophysics Data System (ADS)

Takeuchi, Naoki; Ozawa, Dan; Yamanashi, Yuki; Yoshikawa, Nobuyuki

2013-03-01

Ultra-low-power adiabatic quantum flux parametron (QFP) logic is investigated since it has the potential to reduce the bit energy per operation to the order of the thermal energy. In this approach, nonhysteretic QFPs are operated slowly to prevent nonadiabatic energy dissipation occurring during switching events. The designed adiabatic QFP gate is estimated to have a dynamic energy dissipation of 12% of IcΦ0 for a rise/fall time of 1000 ps. It can be further reduced by reducing circuit inductances. Three stages of adiabatic QFP NOT gates were fabricated using a Nb Josephson integrated circuit process and their correct operation was confirmed.

Threshold Ionization and Spin-Orbit Coupling of Cerium Monoxide

NASA Astrophysics Data System (ADS)

Cao, Wenjin; Zhang, Yuchen; Wu, Lu; Yang, Dong-Sheng

2017-06-01

Cerium oxides are widely used in heterogeneous catalysis due to their ability to switch between different oxidation states. We report here the mass-analyzed threshold ionization (MATI) spectroscopy of cerium monoxide (CeO) produced by laser ablating a Ce rod in a molecular beam source. The MATI spectrum in the range of 40000-45000 \\wn exhibits several band systems with similar vibrational progressions. The strongest band is at 43015 (5) \\wn, which can be assigned as the adiabatic ionization energy of the neutral species. The spectrum also shows Ce-O stretching frequencies of 817 and 890 \\wn in the neutral and ion states, respectively. By comparing with spin-orbit coupled multireference quasi-degenerate perturbation theory (SO-MCQDPT) calculations, the observed band systems are assigned to transitions from various low-energy spin-orbit levels of the neutral oxide to the two lowest spin-orbit levels of the corresponding ion. The current work will also be compared with previous experimental and computational studies on the neutral species.

High-Energy, Multi-Octave-Spanning Mid-IR Sources via Adiabatic Difference Frequency Generation

DTIC Science & Technology

2016-10-17

plan. We have evaluated a brand -new concept in nonlinear optics, adiabatic difference frequency generation (ADFG) for the efficient transfer of...achieved the main goals of our research plan. We have evaluated a brand -new concept in nonlinear optics, adiabatic difference frequency generation (ADFG...research plan. We have evaluated a brand -new concept in nonlinear optics, adiabatic difference frequency generation (ADFG) for the efficient transfer of

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.

Analytic saddlepoint approximation for ionization energy loss distributions

DOE PAGES

Sjue, Sky K. L.; George, Jr., Richard Neal; Mathews, David Gregory

2017-07-27

Here, we present a saddlepoint approximation for ionization energy loss distributions, valid for arbitrary relativistic velocities of the incident particle 0 < v/c < 1, provided that ionizing collisions are still the dominant energy loss mechanism. We derive a closed form solution closely related to Moyal’s distribution. This distribution is intended for use in simulations with relatively low computational overhead. The approximation generally reproduces the Vavilov most probable energy loss and full width at half maximum to better than 1% and 10%, respectively, with significantly better agreement as Vavilov’s κ approaches 1.

Analytic saddlepoint approximation for ionization energy loss distributions

NASA Astrophysics Data System (ADS)

Sjue, S. K. L.; George, R. N.; Mathews, D. G.

2017-09-01

We present a saddlepoint approximation for ionization energy loss distributions, valid for arbitrary relativistic velocities of the incident particle 0 < v / c < 1 , provided that ionizing collisions are still the dominant energy loss mechanism. We derive a closed form solution closely related to Moyal's distribution. This distribution is intended for use in simulations with relatively low computational overhead. The approximation generally reproduces the Vavilov most probable energy loss and full width at half maximum to better than 1% and 10%, respectively, with significantly better agreement as Vavilov's κ approaches 1.

Analytic saddlepoint approximation for ionization energy loss distributions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sjue, Sky K. L.; George, Jr., Richard Neal; Mathews, David Gregory

Here, we present a saddlepoint approximation for ionization energy loss distributions, valid for arbitrary relativistic velocities of the incident particle 0 < v/c < 1, provided that ionizing collisions are still the dominant energy loss mechanism. We derive a closed form solution closely related to Moyal’s distribution. This distribution is intended for use in simulations with relatively low computational overhead. The approximation generally reproduces the Vavilov most probable energy loss and full width at half maximum to better than 1% and 10%, respectively, with significantly better agreement as Vavilov’s κ approaches 1.

Decomposition reaction of the veterinary antibiotic ciprofloxacin using electron ionizing energy.

PubMed

Cho, Jae Young; Chung, Byung Yeoup; Lee, Kyeong-Bo; Lee, Geon-Hwi; Hwang, Seon Ah

2014-12-01

The application of electron ionizing energy for degrading veterinary antibiotic ciprofloxacin (CFX) in aqueous solution was elucidated. The degradation efficiency of CFX after irradiation with electron ionizing energy was 38% at 1 kGy, 80% at 5kGy, and 97% at 10 kGy. Total organic carbon of CFX in aqueous solution after irradiation with electron ionizing energy decreased 2% at 1 kGy, 18% at 5 kGy, and 53% at 10 kGy. The CFX degradation products after irradiation with electron ionizing energy were CFX1 ([M+H] m/z 330), CFX2 ([M+H] m/z 314), and CFX3 ([M+H] m/z 263). CFX1 had an F atom substituted with OH and CFX2 was expected to originate from CFX via loss of F or H2O. CFX3 was expected to originate from CFX via loss of the piperazynilic ring. Among the several radicals, hydrate electron (eaq(-)) is expected to play an important role in degradation of veterinary antibiotic during irradiation with electron ionizing energy. The toxicity of the degraded products formed during irradiation with electron ionizing energy was evaluated using microbes such as Escherichia coli, Pseudomonas putida, and Bacillus subtilis, and the results revealed that the toxicity decreased with irradiation. These results demonstrate that irradiation technology using electron ionizing energy is an effective was to remove veterinary antibiotics from an aquatic ecosystem. Copyright © 2014 Elsevier Ltd. All rights reserved.

Selected cis- and trans-3-fluorostyrene rotamers studied by two-color resonant two-photon mass-analyzed threshold ionization spectroscopy

NASA Astrophysics Data System (ADS)

Wu, Pei Ying; Tzeng, Wen Bih

2015-10-01

We applied two-color resonant two-photon ionization and mass-analyzed threshold ionization techniques to record the vibronic, photoionization efficiency, and cation spectra of the selected rotamers of 3-fluorostyrene. The adiabatic ionization energies of cis- and trans-3-fluorostyrene were determined to be 69 960 ± 5 and 69 856 ± 5 cm-1, respectively. Cation vibrations 10a, 15, 6b, and 12 of both rotamers have been found to have frequencies of 218, 404, 452, and 971 cm-1, respectively. This finding shows that the relative orientation of the vinyl group with respect to the F atom does not affect these vibrations of the 3-fluorostyrene cation. Our one-dimensional potential energy surface calculations support that the cis-trans isomerization of 3-fluorostyrene does not occur under the present experimental conditions.

Level crossings in the ionization of H(2) Rydberg molecules at a metal surface.

PubMed

McCormack, E A; Ford, M S; Softley, T P

2010-10-28

The ionization of H(2) Rydberg states at a metal surface is investigated using a molecular beam incident at grazing incidence on a gold surface. The H(2) molecules, excited by stepwise two-color laser excitation, are selected in each of the accessible Stark eigenstates of the N(+) = 2, n = 17 Rydberg manifold in turn and the ionization at the surface is characterized by applying a field to extract the ions formed. Profiles of extracted ion signal versus applied field show resonances that can be simulated by assuming an enhancement of surface ionization at fields corresponding to energy-level crossings between the populated N(+) = 2 manifold and the near-degenerate N(+) = 0 Stark manifolds. It is concluded that the slow (microsecond time scale) rotation-electronic energy transfer to N(+) = 0 states occurring at these crossings takes place in the time interval following application of the field ramp when the molecule is still distant from, and unperturbed by, the surface. However, the energy levels are strongly perturbed by image-dipole interactions as the molecule approaches close to the surface, leading to additional energy-level crossings. Adiabatic behavior at such crossings affects the intensity of the observed resonances in the surface ionization signal but not their field positions. Resonances are also observed in the surface ionization profiles at fields above the field-ionization threshold; some of these show asymmetric "Fano-type" line shapes due to quantum interference in the nonradiative coupling to degenerate bound and continuum states.

Attosecond control of dissociative ionization of O{sub 2} molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Siu, W.; Kelkensberg, F.; Gademann, G.

We demonstrate that dissociative ionization of O{sub 2} can be controlled by the relative delay between an attosecond pulse train (APT) and a copropagating infrared (IR) field. Our experiments reveal a dependence of both the branching ratios between a range of electronic states and the fragment angular distributions on the extreme ultraviolet (XUV) to IR time delay. The observations go beyond adiabatic propagation of dissociative wave packets on IR-induced quasistatic potential energy curves and are understood in terms of an IR-induced coupling between electronic states in the molecular ion.

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.

Adiabat-shaping in indirect drive inertial confinement fusion

DOE PAGES

Baker, K. L.; Robey, H. F.; Milovich, J. L.; ...

2015-05-05

Adiabat-shaping techniques were investigated in this paper 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 formore » 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. Finally, this approach takes advantage of initial high ablation velocity, which favors stability, and high-compression, which favors high stagnation pressures.« less

Adiabatic Quantum Anomaly Detection and Machine Learning

NASA Astrophysics Data System (ADS)

Pudenz, Kristen; Lidar, Daniel

2012-02-01

We present methods of anomaly detection and machine learning using adiabatic quantum computing. The machine learning algorithm is a boosting approach which seeks to optimally combine somewhat accurate classification functions to create a unified classifier which is much more accurate than its components. This algorithm then becomes the first part of the larger anomaly detection algorithm. In the anomaly detection routine, we first use adiabatic quantum computing to train two classifiers which detect two sets, the overlap of which forms the anomaly class. We call this the learning phase. Then, in the testing phase, the two learned classification functions are combined to form the final Hamiltonian for an adiabatic quantum computation, the low energy states of which represent the anomalies in a binary vector space.

Low-energy electron-impact single ionization of helium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Colgan, J.; Pindzola, M. S.; Childers, G.

2006-04-15

A study is made of low-energy electron-impact single ionization of ground-state helium. The time-dependent close-coupling method is used to calculate total integral, single differential, double differential, and triple differential ionization cross sections for impact electron energies ranging from 32 to 45 eV. For all quantities, the calculated cross sections are found to be in very good agreement with experiment, and for the triple differential cross sections, good agreement is also found with calculations made using the convergent close-coupling technique.

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

NASA Astrophysics Data System (ADS)

Adame, J.; Warzel, S.

2015-11-01

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.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adame, J.; Warzel, S., E-mail: warzel@ma.tum.de

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.

Modeling ionization and recombination from low energy nuclear recoils in liquid argon

DOE PAGES

Foxe, M.; Hagmann, C.; Jovanovic, I.; ...

2015-03-27

Coherent elastic neutrino-nucleus scattering (CENNS) is an as-yet undetected, flavor-independent neutrino interaction predicted by the Standard Model. Detection of CENNS could offer benefits for detection of supernova and solar neutrinos in astrophysics, or for detection of antineutrinos for nuclear reactor monitoring and nuclear nonproliferation. One challenge with detecting CENNS is the low energy deposition associated with a typical CENNS nuclear recoil. In addition, nuclear recoils result in lower ionization yields than those produced by electron recoils of the same energy. While a measurement of the nuclear recoil ionization yield in liquid argon in the keV energy range has been recentlymore » reported, a corresponding model for low-energy ionization yield in liquid argon does not exist. For this reason, a Monte Carlo simulation has been developed to predict the ionization yield at sub-10 keV energies. The model consists of two distinct components: (1) simulation of the atomic collision cascade with production of ionization, and (2) the thermalization and drift of ionization electrons in an applied electric field including local recombination. As an application of our results we report updated estimates of detectable ionization in liquid argon from CENNS at a nuclear reactor.« less

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.

Adiabatic quantum computation along quasienergies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tanaka, Atushi; Nemoto, Kae; National Institute of Informatics, 2-1-2 Hitotsubashi, Chiyoda ku, Tokyo 101-8430

2010-02-15

The parametric deformations of quasienergies and eigenvectors of unitary operators are applied to the design of quantum adiabatic algorithms. The conventional, standard adiabatic quantum computation proceeds along eigenenergies of parameter-dependent Hamiltonians. By contrast, discrete adiabatic computation utilizes adiabatic passage along the quasienergies of parameter-dependent unitary operators. For example, such computation can be realized by a concatenation of parameterized quantum circuits, with an adiabatic though inevitably discrete change of the parameter. A design principle of adiabatic passage along quasienergy was recently proposed: Cheon's quasienergy and eigenspace anholonomies on unitary operators is available to realize anholonomic adiabatic algorithms [A. Tanaka and M.more » Miyamoto, Phys. Rev. Lett. 98, 160407 (2007)], which compose a nontrivial family of discrete adiabatic algorithms. It is straightforward to port a standard adiabatic algorithm to an anholonomic adiabatic one, except an introduction of a parameter |v>, which is available to adjust the gaps of the quasienergies to control the running time steps. In Grover's database search problem, the costs to prepare |v> for the qualitatively different (i.e., power or exponential) running time steps are shown to be qualitatively different.« less

Low-energy electron-impact ionization of helium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schow, E.; Hazlett, K.; Childers, J. G.

2005-12-15

Normalized doubly differential cross sections for the electron-impact ionization of helium at low energies are presented. The data are taken at the incident electron energies of 26.3, 28.3, 30.3, 32.5, 34.3, 36.5, and 40.7 eV and for scattering angles of 10 deg. -130 deg. The measurements involve the use of the moveable target method developed at California State University Fullerton to accurately determine the continuum background in the energy-loss spectra. Normalization of experimental data is made on a relative scale to well-established experimental differential cross sections for excitation of the n=2 manifold of helium and then on an absolute scalemore » to the well-established total ionization cross sections of Shah et al. [J. Phys. B 21, 2751 (1988)]. Comparisons are made with available experimental data and the results of the convergent close-coupling theory.« less

Adiabatic topological quantum computing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cesare, Chris; Landahl, Andrew J.; Bacon, Dave

Topological quantum computing promises error-resistant quantum computation without active error correction. However, there is a worry that during the process of executing quantum gates by braiding anyons around each other, extra anyonic excitations will be created that will disorder the encoded quantum information. Here, we explore this question in detail by studying adiabatic code deformations on Hamiltonians based on topological codes, notably Kitaev’s surface codes and the more recently discovered color codes. We develop protocols that enable universal quantum computing by adiabatic evolution in a way that keeps the energy gap of the system constant with respect to the computationmore » size and introduces only simple local Hamiltonian interactions. This allows one to perform holonomic quantum computing with these topological quantum computing systems. The tools we develop allow one to go beyond numerical simulations and understand these processes analytically.« less

Adiabatic topological quantum computing

DOE PAGES

Cesare, Chris; Landahl, Andrew J.; Bacon, Dave; ...

2015-07-31

Topological quantum computing promises error-resistant quantum computation without active error correction. However, there is a worry that during the process of executing quantum gates by braiding anyons around each other, extra anyonic excitations will be created that will disorder the encoded quantum information. Here, we explore this question in detail by studying adiabatic code deformations on Hamiltonians based on topological codes, notably Kitaev’s surface codes and the more recently discovered color codes. We develop protocols that enable universal quantum computing by adiabatic evolution in a way that keeps the energy gap of the system constant with respect to the computationmore » size and introduces only simple local Hamiltonian interactions. This allows one to perform holonomic quantum computing with these topological quantum computing systems. The tools we develop allow one to go beyond numerical simulations and understand these processes analytically.« less

Ignition and pusher adiabat

DOE PAGES

Cheng, B. L.; Kwan, T. J. T.; Wang, Y. M.; ...

2018-05-18

In the last five years, large amounts of high quality experimental data in inertial confinement fusion (ICF) were produced at the National Ignition Facility (NIF). From the NIF data, we have significantly advanced our scientific understanding of the physics of thermonuclear (TN) ignition in ICF and identified the critical physical issues important to achieve ignition, such as implosion energetics, pusher adiabat, tamping effects in fuel confinement, and confinement time. In this article, we will present recently developed TN ignition theory and implosion scaling laws [1, 2] characterizing the thermodynamic properties of the hot spot and the TN ignition metrics atmore » NIF. We compare our theoretical predictions with NIF data with good agreement between theory and experiments. We will also demonstrate the fundamental effects of the pusher adiabat on the energy partition between the cold shell and the hot deuterium-tritium and on the neutron yields of ICF capsules. Applications [3–5] to NIF experiments and physical explanations of the discrepancies among theory, data and simulations will be presented. In our theory, the actual adiabat of the cold DT fuel can be inferred from neutron image data of a burning capsule. With the experimentally inferred hot spot mix, the CH mix in the cold fuel could be estimated, as well as the preheat. Finally, possible path forwards to reach high yields are discussed.« less

Adiabatic markovian dynamics.

PubMed

Oreshkov, Ognyan; Calsamiglia, John

2010-07-30

We propose a theory of adiabaticity in quantum markovian dynamics based on a decomposition of the Hilbert space induced by the asymptotic behavior of the Lindblad semigroup. A central idea of our approach is that the natural generalization of the concept of eigenspace of the Hamiltonian in the case of markovian dynamics is a noiseless subsystem with a minimal noisy cofactor. Unlike previous attempts to define adiabaticity for open systems, our approach deals exclusively with physical entities and provides a simple, intuitive picture at the Hilbert-space level, linking the notion of adiabaticity to the theory of noiseless subsystems. As two applications of our theory, we propose a general framework for decoherence-assisted computation in noiseless codes and a dissipation-driven approach to holonomic computation based on adiabatic dragging of subsystems that is generally not achievable by nondissipative means.

Adiabatic Mass Loss Model in Binary Stars

NASA Astrophysics Data System (ADS)

Ge, H. W.

2012-07-01

Rapid mass transfer process in the interacting binary systems is very complicated. It relates to two basic problems in the binary star evolution, i.e., the dynamically unstable Roche-lobe overflow and the common envelope evolution. Both of the problems are very important and difficult to be modeled. In this PhD thesis, we focus on the rapid mass loss process of the donor in interacting binary systems. The application to the criterion of dynamically unstable mass transfer and the common envelope evolution are also included. Our results based on the adiabatic mass loss model could be used to improve the binary evolution theory, the binary population synthetic method, and other related aspects. We build up the adiabatic mass loss model. In this model, two approximations are included. The first one is that the energy generation and heat flow through the stellar interior can be neglected, hence the restructuring is adiabatic. The second one is that he stellar interior remains in hydrostatic equilibrium. We model this response by constructing model sequences, beginning with a donor star filling its Roche lobe at an arbitrary point in its evolution, holding its specific entropy and composition profiles fixed. These approximations are validated by the comparison with the time-dependent binary mass transfer calculations and the polytropic model for low mass zero-age main-sequence stars. In the dynamical time scale mass transfer, the adiabatic response of the donor star drives it to expand beyond its Roche lobe, leading to runaway mass transfer and the formation of a common envelope with its companion star. For donor stars with surface convection zones of any significant depth, this runaway condition is encountered early in mass transfer, if at all; but for main sequence stars with radiative envelopes, it may be encountered after a prolonged phase of thermal time scale mass transfer, so-called delayed dynamical instability. We identify the critical binary mass ratio for the

Communication: Adiabatic and non-adiabatic electron-nuclear motion: Quantum and classical dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Albert, Julian; Kaiser, Dustin; Engel, Volker

2016-05-07

Using a model for coupled electronic-nuclear motion we investigate the range from negligible to strong non-adiabatic coupling. In the adiabatic case, the quantum dynamics proceeds in a single electronic state, whereas for strong coupling a complete transition between two adiabatic electronic states takes place. It is shown that in all coupling regimes the short-time wave-packet dynamics can be described using ensembles of classical trajectories in the phase space spanned by electronic and nuclear degrees of freedom. We thus provide an example which documents that the quantum concept of non-adiabatic transitions is not necessarily needed if electronic and nuclear motion ismore » treated on the same footing.« less

Coverage dependent non-adiabaticity of CO on a copper surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Omiya, Takuma; Surface and Interface Science Laboratory, RIKEN, Wako 351-0198; Arnolds, Heike

2014-12-07

We have studied the coverage-dependent energy transfer dynamics between hot electrons and CO on Cu(110) with femtosecond visible pump, sum frequency probe spectroscopy. We find that transients of the C–O stretch frequency display a red shift, which increases from 3 cm{sup −1} at 0.1 ML to 9 cm{sup −1} at 0.77 ML. Analysis of the transients reveals that the non-adiabatic coupling between the adsorbate vibrational motion and the electrons becomes stronger with increasing coverage. This trend requires the frustrated rotational mode to be the cause of the non-adiabatic behavior, even for relatively weak laser excitation of the adsorbate. We attributemore » the coverage dependence to both an increase in the adsorbate electronic density of states and an increasingly anharmonic potential energy surface caused by repulsive interactions between neighboring CO adsorbates. This work thus reveals adsorbate-adsorbate interactions as a new way to control adsorbate non-adiabaticity.« less

Treatment of Electronic Energy Level Transition and Ionization Following the Particle-Based Chemistry Model

NASA Technical Reports Server (NTRS)

Liechty, Derek S.; Lewis, Mark

2010-01-01

A new method of treating electronic energy level transitions as well as linking ionization to electronic energy levels is proposed following the particle-based chemistry model of Bird. Although the use of electronic energy levels and ionization reactions in DSMC are not new ideas, the current method of selecting what level to transition to, how to reproduce transition rates, and the linking of the electronic energy levels to ionization are, to the author s knowledge, novel concepts. The resulting equilibrium temperatures are shown to remain constant, and the electronic energy level distributions are shown to reproduce the Boltzmann distribution. The electronic energy level transition rates and ionization rates due to electron impacts are shown to reproduce theoretical and measured rates. The rates due to heavy particle impacts, while not as favorable as the electron impact rates, compare favorably to values from the literature. Thus, these new extensions to the particle-based chemistry model of Bird provide an accurate method for predicting electronic energy level transition and ionization rates in gases.

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.

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.

Ion energies in high power impulse magnetron sputtering with and without localized ionization zones

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Yuchen; Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720; Tanaka, Koichi

2015-03-23

High speed imaging of high power impulse magnetron sputtering discharges has revealed that ionization is localized in moving ionization zones but localization disappears at high currents for high yield targets. This offers an opportunity to study the effect ionization zones have on ion energies. We measure that ions have generally higher energies when ionization zones are present, supporting the concept that these zones are associated with moving potential humps. We propose that the disappearance of ionization zones is caused by an increased supply of atoms from the target which cools electrons and reduces depletion of atoms to be ionized.

Transitionless driving on adiabatic search algorithm

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oh, Sangchul, E-mail: soh@qf.org.qa; Kais, Sabre, E-mail: kais@purdue.edu; Department of Chemistry, Department of Physics and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907

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,more » 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.« less

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

On the adiabatic representation of Meyer-Miller electronic-nuclear dynamics

NASA Astrophysics Data System (ADS)

Cotton, Stephen J.; Liang, Ruibin; Miller, William H.

2017-08-01

The Meyer-Miller (MM) classical vibronic (electronic + nuclear) Hamiltonian for electronically non-adiabatic dynamics—as used, for example, with the recently developed symmetrical quasiclassical (SQC) windowing model—can be written in either a diabatic or an adiabatic representation of the electronic degrees of freedom, the two being a canonical transformation of each other, thus giving the same dynamics. Although most recent applications of this SQC/MM approach have been carried out in the diabatic representation—because most of the benchmark model problems that have exact quantum results available for comparison are typically defined in a diabatic representation—it will typically be much more convenient to work in the adiabatic representation, e.g., when using Born-Oppenheimer potential energy surfaces (PESs) and derivative couplings that come from electronic structure calculations. The canonical equations of motion (EOMs) (i.e., Hamilton's equations) that come from the adiabatic MM Hamiltonian, however, in addition to the common first-derivative couplings, also involve second-derivative non-adiabatic coupling terms (as does the quantum Schrödinger equation), and the latter are considerably more difficult to calculate. This paper thus revisits the adiabatic version of the MM Hamiltonian and describes a modification of the classical adiabatic EOMs that are entirely equivalent to Hamilton's equations but that do not involve the second-derivative couplings. The second-derivative coupling terms have not been neglected; they simply do not appear in these modified adiabatic EOMs. This means that SQC/MM calculations can be carried out in the adiabatic representation, without approximation, needing only the PESs and the first-derivative coupling elements. The results of example SQC/MM calculations are presented, which illustrate this point, and also the fact that simply neglecting the second-derivative couplings in Hamilton's equations (and presumably also in

Towards fault tolerant adiabatic quantum computation.

PubMed

Lidar, Daniel A

2008-04-25

I show how to protect adiabatic quantum computation (AQC) against decoherence and certain control errors, using a hybrid methodology involving dynamical decoupling, subsystem and stabilizer codes, and energy gaps. Corresponding error bounds are derived. As an example, I show how to perform decoherence-protected AQC against local noise using at most two-body interactions.

Perpendicular Diffusion Coefficient of Comic Rays: The Presence of Weak Adiabatic Focusing

NASA Astrophysics Data System (ADS)

Wang, J. F.; Qin, G.; Ma, Q. M.; Song, T.; Yuan, S. B.

2017-08-01

The influence of adiabatic focusing on particle diffusion is an important topic in astrophysics and plasma physics. In the past, several authors have explored the influence of along-field adiabatic focusing on the parallel diffusion of charged energetic particles. In this paper, using the unified nonlinear transport theory developed by Shalchi and the method of He and Schlickeiser, we derive a new nonlinear perpendicular diffusion coefficient for a non-uniform background magnetic field. This formula demonstrates that the particle perpendicular diffusion coefficient is modified by along-field adiabatic focusing. For isotropic pitch-angle scattering and the weak adiabatic focusing limit, the derived perpendicular diffusion coefficient is independent of the sign of adiabatic focusing characteristic length. For the two-component model, we simplify the perpendicular diffusion coefficient up to the second order of the power series of the adiabatic focusing characteristic quantity. We find that the first-order modifying factor is equal to zero and that the sign of the second order is determined by the energy of the particles.

Perpendicular Diffusion Coefficient of Comic Rays: The Presence of Weak Adiabatic Focusing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, J. F.; Ma, Q. M.; Song, T.

The influence of adiabatic focusing on particle diffusion is an important topic in astrophysics and plasma physics. In the past, several authors have explored the influence of along-field adiabatic focusing on the parallel diffusion of charged energetic particles. In this paper, using the unified nonlinear transport theory developed by Shalchi and the method of He and Schlickeiser, we derive a new nonlinear perpendicular diffusion coefficient for a non-uniform background magnetic field. This formula demonstrates that the particle perpendicular diffusion coefficient is modified by along-field adiabatic focusing. For isotropic pitch-angle scattering and the weak adiabatic focusing limit, the derived perpendicular diffusionmore » coefficient is independent of the sign of adiabatic focusing characteristic length. For the two-component model, we simplify the perpendicular diffusion coefficient up to the second order of the power series of the adiabatic focusing characteristic quantity. We find that the first-order modifying factor is equal to zero and that the sign of the second order is determined by the energy of the particles.« less

Improvements in Ionized Cluster-Beam Deposition

NASA Technical Reports Server (NTRS)

Fitzgerald, D. J.; Compton, L. E.; Pawlik, E. V.

1986-01-01

Lower temperatures result in higher purity and fewer equipment problems. In cluster-beam deposition, clusters of atoms formed by adiabatic expansion nozzle and with proper nozzle design, expanding vapor cools sufficiently to become supersaturated and form clusters of material deposited. Clusters are ionized and accelerated in electric field and then impacted on substrate where films form. Improved cluster-beam technique useful for deposition of refractory metals.

The collisional drift mode in a partially ionized plasma. [in the F region

NASA Technical Reports Server (NTRS)

Hudson, M. K.; Kennel, C. F.

1974-01-01

The structure of the drift instability was examined in several density regimes. Let sub e be the total electron mean free path, k sub z the wave-vector component along the magnetic field, and the ratio of perpendicular ion diffusion to parallel electron streaming rates. At low densities (k sub z lambda 1) the drift mode is isothermal and should be treated kineticly. In the finite heat conduction regime square root of m/M k sub z Lambda sub 1) the drift instability threshold is reduced at low densities and increased at high densities as compared to the isothermal threshold. Finally, in the energy transfer limit (k sub z kambda sub e square root of m/M) the drift instability behaves adiabatically in a fully ionized plasma and isothermally in a partially ionized plasma for an ion-neutral to Coulomb collision frequency ratio.

Experimental demonstration of efficient and robust second harmonic generation using the adiabatic temperature gradient method

NASA Astrophysics Data System (ADS)

Dimova, E.; Steflekova, V.; Karatodorov, S.; Kyoseva, E.

2018-03-01

We propose a way of achieving efficient and robust second-harmonic generation. The technique proposed is similar to the adiabatic population transfer in a two-state quantum system with crossing energies. If the phase mismatching changes slowly, e.g., due to a temperature gradient along the crystal, and makes the phase match for second-harmonic generation to occur, then the energy would be converted adiabatically to the second harmonic. As an adiabatic technique, the second-harmonic generation scheme presented is stable to variations in the crystal parameters, as well as in the input light, crystal length, input intensity, wavelength and angle of incidence.

Trade-off between speed and cost in shortcuts to adiabaticity

NASA Astrophysics Data System (ADS)

Campbell, Steve

Recent years have witnessed a surge of interest in the study of thermal nano-machines that are capable of converting disordered forms of energy into useful work. It has been shown for both classical and quantum systems that external drivings can allow a system to evolve adiabatically even when driven in finite time, a technique commonly known as shortcuts to adiabaticity. It was suggested to use such external drivings to render the unitary processes of a thermodynamic cycle quantum adiabatic, while being performed in finite time. However, implementing an additional external driving requires resources that should be accounted for. Furthermore, and in line with natural intuition, these transformations should not be achievable in arbitrarily short times. First, we will present a computable measure of the cost of a shortcut to adiabaticity. Using this, we then examine the speed with which a quantum system can be driven. As a main result, we will establish a rigorous link between this speed, the quantum speed limit, and the (energetic) cost of implementing such a shortcut to adiabaticity. Interestingly, this link elucidates a trade-off between speed and cost, namely that instantaneous manipulation is impossible as it requires an infinite cost.

Adiabatic quantum optimization for associative memory recall

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seddiqi, Hadayat; Humble, Travis S.

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

Adiabatic Quantum Optimization for Associative Memory Recall

NASA Astrophysics Data System (ADS)

Seddiqi, Hadayat; Humble, Travis

2014-12-01

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.

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

Non-Adiabatic Molecular Dynamics Methods for Materials Discovery

DOE Office of Scientific and Technical Information (OSTI.GOV)

Furche, Filipp; Parker, Shane M.; Muuronen, Mikko J.

2017-04-04

The flow of radiative energy in light-driven materials such as photosensitizer dyes or photocatalysts is governed by non-adiabatic transitions between electronic states and cannot be described within the Born-Oppenheimer approximation commonly used in electronic structure theory. The non-adiabatic molecular dynamics (NAMD) methods based on Tully surface hopping and time-dependent density functional theory developed in this project have greatly extended the range of molecular materials that can be tackled by NAMD simulations. New algorithms to compute molecular excited state and response properties efficiently were developed. Fundamental limitations of common non-linear response methods were discovered and characterized. Methods for accurate computations ofmore » vibronic spectra of materials such as black absorbers were developed and applied. It was shown that open-shell TDDFT methods capture bond breaking in NAMD simulations, a longstanding challenge for single-reference molecular dynamics simulations. The methods developed in this project were applied to study the photodissociation of acetaldehyde and revealed that non-adiabatic effects are experimentally observable in fragment kinetic energy distributions. Finally, the project enabled the first detailed NAMD simulations of photocatalytic water oxidation by titania nanoclusters, uncovering the mechanism of this fundamentally important reaction for fuel generation and storage.« less

Non-adiabatic dynamics of molecules in optical cavities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kowalewski, Markus, E-mail: mkowalew@uci.edu; Bennett, Kochise; Mukamel, Shaul, E-mail: smukamel@uci.edu

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 likemore » 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.« less

Effect of the corrected ionization potential and spatial distribution on the angular and energy distribution in tunnel ionization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petrović, V. M.; Miladinović, T. B., E-mail: tanja.miladinovic@gmail.com

2016-05-15

Within the framework of the Ammosov–Delone–Krainov theory, we consider the angular and energy distribution of outgoing electrons due to ionization by a circularly polarized electromagnetic field. A correction of the ground ionization potential by the ponderomotive and Stark shift is incorporated in both distributions. Spatial dependence is analyzed.

Comparison of Internal Energy Distributions of Ions Created by Electrospray Ionization and Laser Ablation-Liquid Vortex Capture-Electrospray Ionization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cahill, John F.; Kertesz, Vilmos; Ovchinnikova, Olga S.

2015-06-27

Recently a number of techniques have combined laser ablation with liquid capture for mass spectrometry spot sampling and imaging applications. The newly developed non-contact liquid-vortex capture probe has been used to efficiently collect 355 nm UV laser ablated material in a continuous flow solvent stream in which the captured material dissolves and then undergoes electrospray ionization. This sampling and ionization approach has produced what appear to be classic electrospray ionization spectra; however, the softness of this sampling/ionization process versus simple electrospray ionization has not been definitely determined. A series of benzlypyridinium salts, known as thermometer ions, were used to comparemore » internal energy distributions between electrospray ionization and the UV laser ablation liquid-vortex capture probe electrospray combination. Measured internal energy distributions were identical between the two techniques, even with differences in laser fluence (0.7-3.1 J cm-2) and when using UV-absorbing or non-UV-absorbing sample substrates. This data indicates ions formed directly by UV laser ablation, if any, are likely an extremely small constituent of the total ion signal observed. Instead, neutral molecules, clusters or particulates ejected from the surface during laser ablation, subsequently captured and dissolved in the flowing solvent stream then electrosprayed are the predominant source of ion signal observed. The electrospray ionization process used controls the softness of the technique.« less

Complexity of the Quantum Adiabatic Algorithm

NASA Astrophysics Data System (ADS)

Hen, Itay

2013-03-01

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 algorihms. Here, we discuss several aspects of the quantum adiabatic algorithm: We analyze the efficiency of the algorithm on several ``hard'' (NP) computational problems. Studying the size dependence of the typical minimum energy gap of the Hamiltonians of these problems using quantum Monte Carlo methods, we find that while for most problems the minimum gap decreases exponentially with the size of the problem, indicating that the QAA is not more efficient than existing classical search algorithms, for other problems there is evidence to suggest that the gap may be polynomial near the phase transition. We also discuss applications of the QAA to ``real life'' problems and how they can be implemented on currently available (albeit prototypical) quantum hardware such as ``D-Wave One'', that impose serious restrictions as to which type of problems may be tested. Finally, we discuss different approaches to find improved implementations of the algorithm such as local adiabatic evolution, adaptive methods, local search in Hamiltonian space and others.

Measurement of energies using a glass-scintillator ionization spectrometer.

NASA Technical Reports Server (NTRS)

Gillespie, C. R.; Huggett, R. W.

1971-01-01

A method is proposed for obtaining the energies of high-energy hadrons incident upon a glass-scintillator ionization spectrometer. The description of the apparatus and of its calibration with cosmic ray muons is followed by a demonstration of the processing of the data obtained.

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

An Adiabatic Phase-Matching Accelerator

DOE PAGES

Lemery, Francois; Floettmann, Klaus; Piot, Philippe; ...

2018-05-25

We present a general concept to accelerate non-relativistic charged particles. Our concept employs an adiabatically-tapered dielectric-lined waveguide which supports accelerating phase velocities for synchronous acceleration. We propose an ansatz for the transient field equations, show it satisfies Maxwell's equations under an adiabatic approximation and find excellent agreement with a finite-difference time-domain computer simulation. The fields were implemented into the particle-tracking program {\\sc astra} and we present beam dynamics results for an accelerating field with a 1-mm-wavelength and peak electric field of 100~MV/m. The numerical simulations indicate that amore » $$\\sim 200$$-keV electron beam can be accelerated to an energy of $$\\sim10$$~MeV over $$\\sim 10$$~cm. The novel scheme is also found to form electron beams with parameters of interest to a wide range of applications including, e.g., future advanced accelerators, and ultra-fast electron diffraction.« less

An Adiabatic Phase-Matching Accelerator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lemery, Francois; Floettmann, Klaus; Piot, Philippe

2017-12-22

We present a general concept to accelerate non-relativistic charged particles. Our concept employs an adiabatically-tapered dielectric-lined waveguide which supports accelerating phase velocities for synchronous acceleration. We propose an ansatz for the transient field equations, show it satisfies Maxwell's equations under an adiabatic approximation and find excellent agreement with a finite-difference time-domain computer simulation. The fields were implemented into the particle-tracking program {\\sc astra} and we present beam dynamics results for an accelerating field with a 1-mm-wavelength and peak electric field of 100~MV/m. The numerical simulations indicate that amore » $$\\sim 200$$-keV electron beam can be accelerated to an energy of $$\\sim10$$~MeV over $$\\sim 10$$~cm. The novel scheme is also found to form electron beams with parameters of interest to a wide range of applications including, e.g., future advanced accelerators, and ultra-fast electron diffraction.« less

Reduction of the ionization energy for 1s-electrons in dense aluminum plasmas

NASA Astrophysics Data System (ADS)

Lin, C.; Reinholz, H.; Röpke, G.

2017-02-01

The properties of a bound multi-electron system immersed in a plasma environment are strongly modified by the surrounding plasma. In particular, the modification of the ionization energy is described by the electronic self-energy within the framework of the quantum statistical theory. We present the energy shift of the eigenstates and the lowering of the continuum edge of free electrons in a plasma. The reduction of the ionization potential is determined by their difference. This ionization potential depression for the 1s-levels in dense aluminum plasmas is calculated. Comparisons with other theories and the experimental data are shown for aluminum plasma at solid density 2.7 g/cm3.

Adiabatic Expansion of Electron Gas in a Magnetic Nozzle.

PubMed

Takahashi, Kazunori; Charles, Christine; Boswell, Rod; Ando, Akira

2018-01-26

A specially constructed experiment shows the near perfect adiabatic expansion of an ideal electron gas resulting in a polytropic index greater than 1.4, approaching the adiabatic value of 5/3, when removing electric fields from the system, while the polytropic index close to unity is observed when the electrons are trapped by the electric fields. The measurements were made on collisionless electrons in an argon plasma expanding in a magnetic nozzle. The collision lengths of all electron collision processes are greater than the scale length of the expansion, meaning the system cannot be in thermodynamic equilibrium, yet thermodynamic concepts can be used, with caution, in explaining the results. In particular, a Lorentz force, created by inhomogeneities in the radial plasma density, does work on the expanding magnetic field, reducing the internal energy of the electron gas that behaves as an adiabatically expanding ideal gas.

Adiabatic Expansion of Electron Gas in a Magnetic Nozzle

NASA Astrophysics Data System (ADS)

Takahashi, Kazunori; Charles, Christine; Boswell, Rod; Ando, Akira

2018-01-01

A specially constructed experiment shows the near perfect adiabatic expansion of an ideal electron gas resulting in a polytropic index greater than 1.4, approaching the adiabatic value of 5 /3 , when removing electric fields from the system, while the polytropic index close to unity is observed when the electrons are trapped by the electric fields. The measurements were made on collisionless electrons in an argon plasma expanding in a magnetic nozzle. The collision lengths of all electron collision processes are greater than the scale length of the expansion, meaning the system cannot be in thermodynamic equilibrium, yet thermodynamic concepts can be used, with caution, in explaining the results. In particular, a Lorentz force, created by inhomogeneities in the radial plasma density, does work on the expanding magnetic field, reducing the internal energy of the electron gas that behaves as an adiabatically expanding ideal gas.

Implementation of adiabatic geometric gates with superconducting phase qubits.

PubMed

Peng, Z H; Chu, H F; Wang, Z D; Zheng, D N

2009-01-28

We present an adiabatic geometric quantum computation strategy based on the non-degenerate energy eigenstates in (but not limited to) superconducting phase qubit systems. The fidelity of the designed quantum gate was evaluated in the presence of simulated thermal fluctuations in a superconducting phase qubits circuit and was found to be quite robust against random errors. In addition, it was elucidated that the Berry phase in the designed adiabatic evolution may be detected directly via the quantum state tomography developed for superconducting qubits. We also analyze the effects of control parameter fluctuations on the experimental detection of the Berry phase.

Ignition and pusher adiabat

NASA Astrophysics Data System (ADS)

Cheng, B.; Kwan, T. J. T.; Wang, Y. M.; Yi, S. A.; Batha, S. H.; Wysocki, F.

2018-07-01

In the last five years, large amounts of high quality data on inertial confinement fusion (ICF) experiments were produced at the National Ignition Facility (NIF). From this data we have significantly advanced our scientific understanding of the physics of thermonuclear (TN) ignition and identified critical issues that must be addressed to achieve a burning hotspot, such as implosion energetics, pusher adiabat, tamping effects, and confinement time. In this paper we present a review of recently developed TN ignition and implosion scaling theory (Cheng et al 2013 Phys. Rev. E 88 041101; Cheng et al 2014 Phys. Plasmas 21 10270) that characterizes the thermodynamic properties of the hotspot and the ignition criteria for ICF. We compare our theoretical predictions with NIF data and find good agreement between theory and experiments. We demonstrate the fundamental effects of the pusher adiabat on the energy partition between the cold shell and the hot deuterium–tritium (DT) gas, and thus on the integrated performance of ICF capsules. Theoretical analysis of NIF experiments (Cheng et al 2015 Phys. Plasmas 22 082704; Melvin et al 2015 Phys. Plasmas 22 022708; Cheng et al 2016 Phys. Plasmas 23 120702) and physical explanations of the discrepancies between theory, data, and simulations are presented. It is shown that the true experimental adiabat of the cold DT fuel can be inferred from neutron image data of a capsule implosion. We show that the ablator mix and preheat in the cold fuel can be estimated from the experimentally inferred hotspot mix. Finally, possible paths forward to reach higher yields at NIF implied by the theory are discussed.

Ionization Energy: Implications of Preservice Teachers' Conceptions

ERIC Educational Resources Information Center

Tan, Kim Chwee Daniel; Taber, Keith S.

2009-01-01

The results from a study to explore pre-service teachers' understanding of ionization energy, a topic that features in A-level (grade 11 and 12) chemistry courses. in Singapore , is described. A previous study using a two-tier multiple choice diagnostic test has shown that Singapore A-level students have considerable difficulty understanding the…

Adiabatic quantum computation in open systems.

PubMed

Sarandy, M S; Lidar, D A

2005-12-16

We analyze the performance of adiabatic quantum computation (AQC) subject to decoherence. To this end, we introduce an inherently open-systems approach, based on a recent generalization of the adiabatic approximation. In contrast to closed systems, we show that a system may initially be in an adiabatic regime, but then undergo a transition to a regime where adiabaticity breaks down. As a consequence, the success of AQC depends sensitively on the competition between various pertinent rates, giving rise to optimality criteria.

Astrophysical fluid simulations of thermally ideal gases with non-constant adiabatic index: numerical implementation

NASA Astrophysics Data System (ADS)

Vaidya, B.; Mignone, A.; Bodo, G.; Massaglia, S.

2015-08-01

Context. An equation of state (EoS) is a relation between thermodynamic state variables and it is essential for closing the set of equations describing a fluid system. Although an ideal EoS with a constant adiabatic index Γ is the preferred choice owing to its simplistic implementation, many astrophysical fluid simulations may benefit from a more sophisticated treatment that can account for diverse chemical processes. Aims: In the present work we first review the basic thermodynamic principles of a gas mixture in terms of its thermal and caloric EoS by including effects like ionization, dissociation, and temperature dependent degrees of freedom such as molecular vibrations and rotations. The formulation is revisited in the context of plasmas that are either in equilibrium conditions (local thermodynamic- or collisional excitation-equilibria) or described by non-equilibrium chemistry coupled to optically thin radiative cooling. We then present a numerical implementation of thermally ideal gases obeying a more general caloric EoS with non-constant adiabatic index in Godunov-type numerical schemes. Methods: We discuss the necessary modifications to the Riemann solver and to the conversion between total energy and pressure (or vice versa) routinely invoked in Godunov-type schemes. We then present two different approaches for computing the EoS. The first employs root-finder methods and it is best suited for EoS in analytical form. The second is based on lookup tables and interpolation and results in a more computationally efficient approach, although care must be taken to ensure thermodynamic consistency. Results: A number of selected benchmarks demonstrate that the employment of a non-ideal EoS can lead to important differences in the solution when the temperature range is 500-104 K where dissociation and ionization occur. The implementation of selected EoS introduces additional computational costs although the employment of lookup table methods (when possible) can

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.

Monte Carlo calculation of energy deposition in ionization chambers for tritium measurements

NASA Astrophysics Data System (ADS)

Zhilin, Chen; Shuming, Peng; Dan, Meng; Yuehong, He; Heyi, Wang

2014-10-01

Energy deposition in ionization chambers for tritium measurements has been theoretically studied using Monte Carlo code MCNP 5. The influence of many factors, including carrier gas, chamber size, wall materials and gas pressure, has been evaluated in the simulations. It is found that β rays emitted by tritium deposit much more energy into chambers flowing through with argon than with deuterium in them, as much as 2.7 times higher at pressure 100 Pa. As chamber size gets smaller, energy deposition decreases sharply. For an ionization chamber of 1 mL, β rays deposit less than 1% of their energy at pressure 100 Pa and only 84% even if gas pressure is as high as 100 kPa. It also indicates that gold plated ionization chamber results in the highest deposition ratio while aluminum one leads to the lowest. In addition, simulations were validated by comparison with experimental data. Results show that simulations agree well with experimental data.

Electron affinities and ionization energies of Cu and Ag delafossite compounds: A hybrid functional study

NASA Astrophysics Data System (ADS)

Miao, Mao-Sheng; Yarbro, Sam; Barton, Phillip T.; Seshadri, Ram

2014-01-01

Using density functional theory with a hybrid functional, we calculate the ionization energies and electron affinities of a series of delafossite compounds (AMO2: A =Cu, Ag; M =B, Al, Ga, In, Sc). The alignments of the valence band maximum and the conduction band minimum, which directly relate to the ionization energies and electron affinities, were obtained by calculations of supercell slab models constructed in a nonpolar orientation. Our calculations reveal that the ionization energy decreases with an increasing atomic number of group-III elements, and thus suggest an improved p-type doping propensity for heavier compounds. For keeping both a low ionization energy and a band gap of sufficient size, CuScO2 is superior to the Cu-based group-III delafossites. By analyzing the electronic structures, we demonstrate that the compositional trend of the ionization energies and electron affinities is the result of a combined effect of d-band broadening due to Cu(Ag)-Cu(Ag) coupling and a repositioning of the d-band center.

Relaxation versus adiabatic quantum steady-state preparation

NASA Astrophysics Data System (ADS)

Venuti, Lorenzo Campos; Albash, Tameem; Marvian, Milad; Lidar, Daniel; Zanardi, Paolo

2017-04-01

Adiabatic preparation of the ground states of many-body Hamiltonians in the closed-system limit is at the heart of adiabatic quantum computation, but in reality systems are always open. This motivates a natural comparison between, on the one hand, adiabatic preparation of steady states of Lindbladian generators and, on the other hand, relaxation towards the same steady states subject to the final Lindbladian of the adiabatic process. In this work we thus adopt the perspective that the goal is the most efficient possible preparation of such steady states, rather than ground states. Using known rigorous bounds for the open-system adiabatic theorem and for mixing times, we are then led to a disturbing conclusion that at first appears to doom efforts to build physical quantum annealers: relaxation seems to always converge faster than adiabatic preparation. However, by carefully estimating the adiabatic preparation time for Lindbladians describing thermalization in the low-temperature limit, we show that there is, after all, room for an adiabatic speedup over relaxation. To test the analytically derived bounds for the adiabatic preparation time and the relaxation time, we numerically study three models: a dissipative quasifree fermionic chain, a single qubit coupled to a thermal bath, and the "spike" problem of n qubits coupled to a thermal bath. Via these models we find that the answer to the "which wins" question depends for each model on the temperature and the system-bath coupling strength. In the case of the "spike" problem we find that relaxation during the adiabatic evolution plays an important role in ensuring a speedup over the final-time relaxation procedure. Thus, relaxation-assisted adiabatic preparation can be more efficient than both pure adiabatic evolution and pure relaxation.

Nonlinear optical detection of electron transfer adiabaticity in metal polypyridyl complexes.

PubMed

Miller, Stephen A; Moran, Andrew M

2010-02-11

Nonlinear optical signatures of electron transfer (ET) adiabaticity are investigated in a prototypical metal polypyridyl system, Os(II)(bpy)(3), known to possess large interligand couplings. Together with a theoretical model, transient absorption anisotropy (TAA) experiments show that field-matter interactions occur with diabatic basis states despite these large couplings. In addition, activated and activationless interligand ET mechanisms are distinguished with a series of TAA experiments in which the pump pulse frequency is tuned over a wide range. At lower pump frequencies, activated interligand ET, which occurs with a time constant of approximately 600 fs, is the dominant mechanism. However, an activationless mechanism becomes most prominent when the pump pulse is tuned by only 800 cm(-1) to higher frequency. This sensitivity of the ET mechanism to the pump frequency agrees with earlier experimental work that estimated an activation energy barrier of 875 cm(-1). The premise of signal interpretation in this paper is that the basis states appropriate for modeling nonradiative relaxation also govern the optical response. Model calculations suggest that optical nonlinearities corresponding to diabatic and adiabatic bases are readily distinguished with TAA experiments. In the diabatic basis, field-matter interaction sequences are restricted to terms in which the pump and probe pulses interact with the same transition dipoles, whereas the adiabatic basis imposes no such restriction and supports a class of coherent cross terms in the nonlinear response function. It is suggested that TAA should be preferred to alternative methods of studying ET adiabaticity that vary solvents and/or temperature. Altering the solvent, for example, generally also impacts solvent reorganization energies and the free energies of the donor and acceptor states. Parallels are discussed between the present work and research aimed at understanding energy transfer mechanisms in molecular

Quantum gates with controlled adiabatic evolutions

NASA Astrophysics Data System (ADS)

Hen, Itay

2015-02-01

We introduce a class of quantum adiabatic evolutions that we claim may be interpreted as the equivalents of the unitary gates of the quantum gate model. We argue that these gates form a universal set and may therefore be used as building blocks in the construction of arbitrary "adiabatic circuits," analogously to the manner in which gates are used in the circuit model. One implication of the above construction is that arbitrary classical boolean circuits as well as gate model circuits may be directly translated to adiabatic algorithms with no additional resources or complexities. We show that while these adiabatic algorithms fail to exhibit certain aspects of the inherent fault tolerance of traditional quantum adiabatic algorithms, they may have certain other experimental advantages acting as quantum gates.

Energy dependence of effective electron mass and laser-induced ionization of wide band-gap solids

NASA Astrophysics Data System (ADS)

Gruzdev, V. E.

2008-10-01

Most of the traditional theoretical models of laser-induced ionization were developed under the assumption of constant effective electron mass or weak dependence of the effective mass on electron energy. Those assumptions exclude from consideration all the effects resulting from significant increase of the effective mass with increasing of electron energy in real the conduction band. Promotion of electrons to the states with high effective mass can be done either via laserinduced electron oscillations or via electron-particle collisions. Increase of the effective mass during laser-material interactions can result in specific regimes of ionization. Performing a simple qualitative analysis by comparison of the constant-mass approximation vs realistic dependences of the effective mass on electron energy, we demonstrate that the traditional ionization models provide reliable estimation of the ionization rate in a very limited domain of laser intensity and wavelength. By taking into account increase of the effective mass with electron energy, we demonstrate that special regimes of high-intensity photo-ionization are possible depending on laser and material parameters. Qualitative analysis of the energy dependence of the effective mass also leads to conclusion that the avalanche ionization can be stopped by the effect of electron trapping in the states with large values of the effective mass.

Optimizing the ionization and energy absorption of laser-irradiated clusters

NASA Astrophysics Data System (ADS)

Kundu, M.; Bauer, D.

2008-03-01

It is known that rare-gas or metal clusters absorb incident laser energy very efficiently. However, due to the intricate dependencies on all the laser and cluster parameters, it is difficult to predict under which circumstances ionization and energy absorption are optimal. With the help of three-dimensional particle-in-cell simulations of xenon clusters (up to 17256 atoms), it is shown that for a given laser pulse energy and cluster, an optimum wavelength exists that corresponds to the approximate wavelength of the transient, linear Mie-resonance of the ionizing cluster at an early stage of negligible expansion. In a single ultrashort laser pulse, the linear resonance at this optimum wavelength yields much higher absorption efficiency than in the conventional, dual-pulse pump-probe setup of linear resonance during cluster expansion.

A Phase Matching, Adiabatic Accelerator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lemery, Francois; Flöttmann, Klaus; Kärtner, Franz

2017-05-01

Tabletop accelerators are a thing of the future. Reducing their size will require scaling down electromagnetic wavelengths; however, without correspondingly high field gradients, particles will be more susceptible to phase-slippage – especially at low energy. We investigate how an adiabatically-tapered dielectric-lined waveguide could maintain phase-matching between the accelerating mode and electron bunch. We benchmark our simple model with CST and implement it into ASTRA; finally we provide a first glimpse into the beam dynamics in a phase-matching accelerator.

Ionization of pyridine: Interplay of orbital relaxation and electron correlation.

PubMed

Trofimov, A B; Holland, D M P; Powis, I; Menzies, R C; Potts, A W; Karlsson, L; Gromov, E V; Badsyuk, I L; Schirmer, J

2017-06-28

The valence shell ionization spectrum of pyridine was studied using the third-order algebraic-diagrammatic construction approximation scheme for the one-particle Green's function and the outer-valence Green's function method. The results were used to interpret angle resolved photoelectron spectra recorded with synchrotron radiation in the photon energy range of 17-120 eV. The lowest four states of the pyridine radical cation, namely, 2 A 2 (1a 2 -1 ), 2 A 1 (7a 1 -1 ), 2 B 1 (2b 1 -1 ), and 2 B 2 (5b 2 -1 ), were studied in detail using various high-level electronic structure calculation methods. The vertical ionization energies were established using the equation-of-motion coupled-cluster approach with single, double, and triple excitations (EOM-IP-CCSDT) and the complete basis set extrapolation technique. Further interpretation of the electronic structure results was accomplished using Dyson orbitals, electron density difference plots, and a second-order perturbation theory treatment for the relaxation energy. Strong orbital relaxation and electron correlation effects were shown to accompany ionization of the 7a 1 orbital, which formally represents the nonbonding σ-type nitrogen lone-pair (nσ) orbital. The theoretical work establishes the important roles of the π-system (π-π* excitations) in the screening of the nσ-hole and of the relaxation of the molecular orbitals in the formation of the 7a 1 (nσ) -1 state. Equilibrium geometric parameters were computed using the MP2 (second-order Møller-Plesset perturbation theory) and CCSD methods, and the harmonic vibrational frequencies were obtained at the MP2 level of theory for the lowest three cation states. The results were used to estimate the adiabatic 0-0 ionization energies, which were then compared to the available experimental and theoretical data. Photoelectron anisotropy parameters and photoionization partial cross sections, derived from the experimental spectra, were compared to predictions obtained

Shortcuts to adiabaticity using flow fields

NASA Astrophysics Data System (ADS)

Patra, Ayoti; Jarzynski, Christopher

2017-12-01

A shortcut to adiabaticity is a recipe for generating adiabatic evolution at an arbitrary pace. Shortcuts have been developed for quantum, classical and (most recently) stochastic dynamics. A shortcut might involve a counterdiabatic (CD) Hamiltonian that causes a system to follow the adiabatic evolution at all times, or it might utilize a fast-forward (FF) potential, which returns the system to the adiabatic path at the end of the process. We develop a general framework for constructing shortcuts to adiabaticity from flow fields that describe the desired adiabatic evolution. Our approach encompasses quantum, classical and stochastic dynamics, and provides surprisingly compact expressions for both CD Hamiltonians and FF potentials. We illustrate our method with numerical simulations of a model system, and we compare our shortcuts with previously obtained results. We also consider the semiclassical connections between our quantum and classical shortcuts. Our method, like the FF approach developed by previous authors, is susceptible to singularities when applied to excited states of quantum systems; we propose a simple, intuitive criterion for determining whether these singularities will arise, for a given excited state.

Novel developments and applications of the classical adiabatic dynamics technique

NASA Astrophysics Data System (ADS)

Rosso, Lula

The present work aims to apply and develop modern molecular dynamics techniques based on a novel analysis of the classical adiabatic dynamics approach. In the first part of this thesis, Car-Parrinello ab-initio molecular dynamics, a successful technique based on adiabatic dynamics, is used to study the charge transport mechanism in solid ammonium perchlorate (AP) crystal exposed to an ammonia-rich environment. AP is a solid-state proton conductor composed of NH+4 and ClO-4 units that can undergo a decomposition process at high temperature, leading to its use such as rocket fuel. After computing IR spectra and carefully analysing the dynamics at different temperatures, we found that the charge transport mechanism in the pure crystal is dominated by diffusion of the ammonium ions and that the translational diffusion is strongly coupled to rotational diffusion of the two types of ions present. When the pure ammonium-perchlorate crystal is doped with neutral ammonia, another mechanism comes into play, namely, the Grotthuss proton hopping mechanism via short-lived N2H+7 complexes. In the second part of this thesis, adiabatic dynamics will be used to develop an alternative approach to the calculation of free energy profiles along reaction paths. The new method (AFED) is based on the creation of an adiabatic separation between the reaction coordinate subspace and the remaining degrees of freedom within a molecular dynamics run. This is achieved by associating with the reaction coordinate(s) a high temperature and large mass. These conditions allow the activated process to occur while permitting the remaining degrees of freedom to respond adiabatically. In this limit, by applying a formal multiple time scale Liouville operator factorization, it can be rigorously shown that the free energy profile is obtained directly from the probability distribution of the reaction coordinate subspace and, therefore, no postprocessing of the output data is required. The new method is

Density functional study of double ionization energies

NASA Astrophysics Data System (ADS)

Chong, D. P.

2008-02-01

In this paper, double ionization energies (DIEs) of gas-phase atoms and molecules are calculated by energy difference method with density functional theory. To determine the best functional for double ionization energies, we first study 24 main group atoms in the second, third, and fourth periods. An approximation is used in which the electron density is first obtained from a density functional computation with the exchange-correlation potential Vxc known as statistical average of orbital potentials, after which the energy is computed from that density with 59 different exchange-correlation energy functionals Exc. For the 24 atoms, the two best Exc functional providing DIEs with average absolute deviation (AAD) of only 0.25eV are the Perdew-Burke-Ernzerhof functional modified by Hammer et al. [Phys. Rev. B 59, 6413 (1999)] and one known as the Krieger-Chen-Iafrate-Savin functional modified by Krieger et al. (unpublished). Surprisingly, none of the 20 available hybrid functionals is among the top 15 functionals for the DIEs of the 24 atoms. A similar procedure is then applied to molecules, with opposite results: Only hybrid functionals are among the top 15 functionals for a selection of 29molecules. The best Exc functional for the 29molecules is found to be the Becke 1997 functional modified by Wilson et al. [J. Chem. Phys. 115, 9233 (2001)]. With that functional, the AAD from experiment for DIEs of 29molecules is just under 0.5eV. If the two suspected values for C2H2 and Fe(CO)5 are excluded, the AAD improves to 0.32eV. Many other hybrid functionals perform almost as well.

Self-similar expansion of adiabatic electronegative dusty plasma

NASA Astrophysics Data System (ADS)

Shahmansouri, M.; Bemooni, A.; Mamun, A. A.

2017-12-01

The self-similar expansion of an adiabatic electronegative dusty plasma (consisting of inertialess adiabatic electrons, inertialess adiabatic ions and inertial adiabatic negatively charged dust fluids) is theoretically investigated by employing the self-similar approach. It is found that the effects of the plasma adiabaticity (represented by the adiabatic index ) and dusty plasma parameters (determined by dust temperature and initial dust population) significantly modify the nature of the plasma expansion. The implications of our results are expected to play an important role in understanding the physics of the expansion of space and laboratory electronegative dusty plasmas.

Free radical production by high energy shock waves--comparison with ionizing irradiation.

PubMed

Morgan, T R; Laudone, V P; Heston, W D; Zeitz, L; Fair, W R

1988-01-01

Fricke chemical dosimetry is used as an indirect measure of the free radical production of ionizing irradiation. We adapted the Fricke ferrous sulfate radiation dosimeter to examine the chemical effects of high energy shock waves. Significant free radical production was documented. The reaction was dose dependent, predictably increased by acoustic impedance, but curvilinear. A thousand shocks at 18 kilovolts induced the same free radical oxidation as 1100 rad cobalt-60 gamma ionizing irradiation, increasing to 2900 rad in the presence of an air-fluid zone of acoustic impedance. The biological effect of these free radicals was compared to that of cobalt-60 ionizing irradiation by measuring the affect on Chinese hamster cells by clonogenic assay. While cobalt-60 irradiation produced a marked decrease in clonogenic survivors, little effect was noted with high energy shock waves. This suggested that the chemical effects produced by shock waves were either absent or attenuated in the cells, or were inherently less toxic than those of ionizing irradiation.

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.

Energy Balance for a Sonoluminescence Bubble Yields a Measure of Ionization Potential Lowering

NASA Astrophysics Data System (ADS)

Kappus, B.; Bataller, A.; Putterman, S. J.

2013-12-01

Application of energy conservation between input sound and the microplasma which forms at the moment of sonoluminescence places bounds on the process, whereby the gas is ionized. Detailed pulsed Mie scattering measurements of the radius versus time for a xenon bubble in sulfuric acid provide a complete characterization of the hydrodynamics and minimum radius. For a range of emission intensities, the blackbody spectrum emitted during collapse matches the minimum bubble radius, implying opaque conditions are attained. This requires a degree of ionization >36%. Analysis reveals only 2.1±0.6eV/atom of energy available during light emission. In order to unbind enough charge, collective processes must therefore reduce the ionization potential by at least 75%. We interpret this as evidence that a phase transition to a highly ionized plasma is occurring during sonoluminescence.

Energy balance for a sonoluminescence bubble yields a measure of ionization potential lowering.

PubMed

Kappus, B; Bataller, A; Putterman, S J

2013-12-06

Application of energy conservation between input sound and the microplasma which forms at the moment of sonoluminescence places bounds on the process, whereby the gas is ionized. Detailed pulsed Mie scattering measurements of the radius versus time for a xenon bubble in sulfuric acid provide a complete characterization of the hydrodynamics and minimum radius. For a range of emission intensities, the blackbody spectrum emitted during collapse matches the minimum bubble radius, implying opaque conditions are attained. This requires a degree of ionization >36%. Analysis reveals only 2.1±0.6  eV/atom of energy available during light emission. In order to unbind enough charge, collective processes must therefore reduce the ionization potential by at least 75%. We interpret this as evidence that a phase transition to a highly ionized plasma is occurring during sonoluminescence.

Electron propagator calculations on the ionization energies of CrH -, MnH - and FeH -

NASA Astrophysics Data System (ADS)

Lin, Jyh-Shing; Ortiz, J. V.

1990-08-01

Electron propagator calculations with unrestricted Hartree-Fock reference states yield the ionization energies of the title anions. Spin contamination in the anionic reference state is small, enabling the use of second-and third-order self-energies in the Dyson equation. Feynman-Dyson amplitudes for these ionizations are essentially identical to canonical spin-orbitals. For most of the final states, these consist of an antibonding combination of an sp metal hybrid, polarized away from the hydrogen, and hydroegen s functions. In one case, the Feynman-Dyson amplitude consists of nonbonding d functions. Calculated ionization energies are within 0.5 eV of experiment.

Electronic structures of elements according to ionization energies.

PubMed

Zadeh, Dariush H

2017-11-28

The electronic structures of elements in the periodic table were analyzed using available experimental ionization energies. Two new parameters were defined to carry out the study. The first parameter-apparent nuclear charge (ANC)-quantified the overall charge of the nucleus and inner electrons observed by an outer electron during the ionization process. This parameter was utilized to define a second parameter, which presented the shielding ability of an electron against the nuclear charge. This second parameter-electron shielding effect (ESE)-provided an insight into the electronic structure of atoms. This article avoids any sort of approximation, interpolation or extrapolation. First experimental ionization energies were used to obtain the two aforementioned parameters. The second parameter (ESE) was then graphed against the electron number of each element, and was used to read the corresponding electronic structure. The ESE showed spikes/peaks at the end of each electronic shell, providing insight into when an electronic shell closes and a new one starts. The electronic structures of elements in the periodic table were mapped using this methodology. These graphs did not show complete agreement with the previously known "Aufbau" filling rule. A new filling rule was suggested based on the present observations. Finally, a new way to organize elements in the periodic table is suggested. Two earlier topics of effective nuclear charge, and shielding factor were also briefly discussed and compared numerically to demonstrate the capability of the new approach.

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.

Ionization energies of aqueous nucleic acids: photoelectron spectroscopy of pyrimidine nucleosides and ab initio calculations.

PubMed

Slavícek, Petr; Winter, Bernd; Faubel, Manfred; Bradforth, Stephen E; Jungwirth, Pavel

2009-05-13

Vertical ionization energies of the nucleosides cytidine and deoxythymidine in water, the lowest ones amounting in both cases to 8.3 eV, are obtained from photoelectron spectroscopy measurements in aqueous microjets. Ab initio calculations employing a nonequilibrium polarizable continuum model quantitatively reproduce the experimental spectra and provide molecular interpretation of the individual peaks of the photoelectron spectrum, showing also that lowest ionization originates from the base. Comparison of calculated vertical ionization potentials of pyrimidine bases, nucleosides, and nucleotides in water and in the gas phase underlines the dramatic effect of bulk hydration on the electronic structure. In the gas phase, the presence of sugar and, in particular, of phosphate has a strong effect on the energetics of ionization of the base. Upon bulk hydration, the ionization potential of the base in contrast becomes rather insensitive to the presence of the sugar and phosphate, which indicates a remarkable screening ability of the aqueous solvent. Accurate aqueous-phase vertical ionization potentials provide a significant improvement to the corrected gas-phase values used in the literature and represent important information in assessing the threshold energies for photooxidation and oxidation free energies of solvent-exposed DNA components. Likewise, such energetic data should allow improved assessment of delocalization and charge-hopping mechanisms in DNA ionized by radiation.

Efficient Online Optimized Quantum Control for Adiabatic Quantum Computation

NASA Astrophysics Data System (ADS)

Quiroz, Gregory

Adiabatic quantum computation (AQC) relies on controlled adiabatic evolution to implement a quantum algorithm. While control evolution can take many forms, properly designed time-optimal control has been shown to be particularly advantageous for AQC. Grover's search algorithm is one such example where analytically-derived time-optimal control leads to improved scaling of the minimum energy gap between the ground state and first excited state and thus, the well-known quadratic quantum speedup. Analytical extensions beyond Grover's search algorithm present a daunting task that requires potentially intractable calculations of energy gaps and a significant degree of model certainty. Here, an in situ quantum control protocol is developed for AQC. The approach is shown to yield controls that approach the analytically-derived time-optimal controls for Grover's search algorithm. In addition, the protocol's convergence rate as a function of iteration number is shown to be essentially independent of system size. Thus, the approach is potentially scalable to many-qubit systems.

Trends in Ionization Energy of Transition-Metal Elements

ERIC Educational Resources Information Center

Matsumoto, Paul S.

2005-01-01

A rationale for the difference in the periodic trends in the ionization energy of the transition-metal elements versus the main-group elements is presented. The difference is that in the transition-metal elements, the electrons enter an inner-shell electron orbital, while in the main-group elements, the electrons enter an outer-shell electron…

Free-air ionization chamber, FAC-IR-300, designed for medium energy X-ray dosimetry

NASA Astrophysics Data System (ADS)

Mohammadi, S. M.; Tavakoli-Anbaran, H.; Zeinali, H. Z.

2017-01-01

The primary standard for X-ray photons is based on parallel-plate free-air ionization chamber (FAC). Therefore, the Atomic Energy Organization of Iran (AEOI) is tried to design and build the free-air ionization chamber, FAC-IR-300, for low and medium energy X-ray dosimetry. The main aim of the present work is to investigate specification of the FAC-IR-300 ionization chamber and design it. FAC-IR-300 dosimeter is composed of two parallel plates, a high voltage (HV) plate and a collector plate, along with a guard electrode that surrounds the collector plate. The guard plate and the collector were separated by an air gap. For obtaining uniformity in the electric field distribution, a group of guard strips was used around the ionization chamber. These characterizations involve determining the exact dimensions of the ionization chamber by using Monte Carlo simulation and introducing correction factors.

Understanding the reaction between muonium atoms and hydrogen molecules: zero point energy, tunnelling, and vibrational adiabaticity

NASA Astrophysics Data System (ADS)

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

2013-11-01

The advent of very precise measurements of rate coefficients in reactions of muonium (Mu), the lightest hydrogen isotope, with H2 in its ground and first vibrational state and of kinetic isotope effects with respect to heavier isotopes has triggered a renewed interests in the field of muonic chemistry. The aim of the present article is to review the most recent results about the dynamics and mechanism of the reaction Mu+H2 to shed light on the importance of quantum effects such as tunnelling, the preservation of the zero point energy, and the vibrational adiabaticity. In addition to accurate quantum mechanical (QM) calculations, quasiclassical trajectories (QCT) have been run in order to check the reliability of this method for this isotopic variant. It has been found that the reaction with H2(v=0) is dominated by the high zero point energy (ZPE) of the products and that tunnelling is largely irrelevant. Accordingly, both QCT calculations that preserve the products' ZPE as well as those based on the Ring Polymer Molecular Dynamics methodology can reproduce the QM rate coefficients. However, when the hydrogen molecule is vibrationally excited, QCT calculations fail completely in the prediction of the huge vibrational enhancement of the reactivity. This failure is attributed to tunnelling, which plays a decisive role breaking the vibrational adiabaticity when v=1. By means of the analysis of the results, it can be concluded that the tunnelling takes place through the ν1=1 collinear barrier. Somehow, the tunnelling that is missing in the Mu+H2(v=0) reaction is found in Mu+H2(v=1).

Revisiting Adiabatic Switching for Initial Conditions in Quasi-Classical Trajectory Calculations: Application to CH4.

PubMed

Qu, Chen; Bowman, Joel M

2016-07-14

Semiclassical quantization of vibrational energies, using adiabatic switching (AS), is applied to CH4 using a recent ab initio potential energy surface, for which exact quantum calculations of vibrational energies are available. Details of the present calculations, which employ a harmonic normal-mode zeroth-order Hamiltonian, emphasize the importance of transforming to the Eckart frame during the propagation of the adiabatically switched Hamiltonian. The AS energies for the zero-point, and fundamental excitations of two modes are in good agreement with the quantum ones. The use of AS in the context of quasi-classical trajectory calculations is revisited, following previous work reported in 1995, which did not recommend the procedure. We come to a different conclusion here.

Piecewise adiabatic following in non-Hermitian cycling

NASA Astrophysics Data System (ADS)

Gong, Jiangbin; Wang, Qing-hai

2018-05-01

The time evolution of periodically driven non-Hermitian systems is in general nonunitary but can be stable. It is hence of considerable interest to examine the adiabatic following dynamics in periodically driven non-Hermitian systems. We show in this work the possibility of piecewise adiabatic following interrupted by hopping between instantaneous system eigenstates. This phenomenon is first observed in a computational model and then theoretically explained, using an exactly solvable model, in terms of the Stokes phenomenon. In the latter case, the piecewise adiabatic following is shown to be a genuine critical behavior and the precise phase boundary in the parameter space is located. Interestingly, the critical boundary for piecewise adiabatic following is found to be unrelated to the domain for exceptional points. To characterize the adiabatic following dynamics, we also advocate a simple definition of the Aharonov-Anandan (AA) phase for nonunitary cyclic dynamics, which always yields real AA phases. In the slow driving limit, the AA phase reduces to the Berry phase if adiabatic following persists throughout the driving without hopping, but oscillates violently and does not approach any limit in cases of piecewise adiabatic following. This work exposes the rich features of nonunitary dynamics in cases of slow cycling and should stimulate future applications of nonunitary dynamics.

[Ionization energies and infrared spectra studies of histidine using density functional theory].

PubMed

Hu, Qiong; Wang, Guo-Ying; Liu, Gang; Ou, Jia-Ming; Wang, Rui-Li

2010-05-01

Histidines provide axial ligands to the primary electron donors in photosynthetic reaction centers (RCs) and play an important role in the protein environments of these donors. In this paper the authors present a systematic study of ionization energies and vibrational properties of histidine using hybrid density functional theory (DFT). All calculations were undertaken by using B3LYP method in combination with four basis sets: 6-31G(d), 6-31G(df, p), 6-31+G(d) and 6-311+G(2d, 2p) with the aim to investigate how the basis sets influence the calculation results. To investigate solvent effects and gain a detailed understanding of marker bands of histidine, the ionization energies of histidine and the vibrational frequencies of histidine which are unlabeled and 13C, 15N, and 2H labeled in the gas phase, CCl4, protein environment, THF and water solution, which span a wide range of dielectric constant, were also calculated. Our results showed that: (1) The main geometry parameters of histidine were impacted by basis sets and mediums, and C2-N3 and N3-C4 bond of imidazole ring of histidine side chain display the maximum bond lengths in the gas phase; (2) single point energies and frequencies calculated were decreased while ionization energies increased with the increasing level of basis sets and diffuse function applied in the same solvent; (3) with the same computational method, the higher the dielectric constant of the solvent used, the lower the ionization energy and vibrational frequency and the higher the intensity obtained. In addition, calculated ionization energy in the gas phase and marker bands of histidine as well as frequency shift upon 13C and 15N labeling at the computationally more expensive 6-311+G(2d, 2p) level are in good agreement with experimental observations available in literatures. All calculations indicated that the results calculated by using higher level basis set with diffuse function were more accurate and closer to the experimental value. In

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.

Internal energy deposition with silicon nanoparticle-assisted laser desorption/ionization (SPALDI) mass spectrometry

NASA Astrophysics Data System (ADS)

Dagan, Shai; Hua, Yimin; Boday, Dylan J.; Somogyi, Arpad; Wysocki, Ronald J.; Wysocki, Vicki H.

2009-06-01

The use of silicon nanoparticles for laser desorption/ionization (LDI) is a new appealing matrix-less approach for the selective and sensitive mass spectrometry of small molecules in MALDI instruments. Chemically modified silicon nanoparticles (30 nm) were previously found to require very low laser fluence in order to induce efficient LDI, which raised the question of internal energy deposition processes in that system. Here we report a comparative study of internal energy deposition from silicon nanoparticles to previously explored benzylpyridinium (BP) model compounds during LDI experiments. The internal energy deposition in silicon nanoparticle-assisted laser desorption/ionization (SPALDI) with different fluorinated linear chain modifiers (decyl, hexyl and propyl) was compared to LDI from untreated silicon nanoparticles and from the organic matrix, [alpha]-cyano-4-hydroxycinnamic acid (CHCA). The energy deposition to internal vibrational modes was evaluated by molecular ion survival curves and indicated that the ions produced by SPALDI have an internal energy threshold of 2.8-3.7 eV. This is slightly lower than the internal energy induced using the organic CHCA matrix, with similar molecular survival curves as previously reported for LDI off silicon nanowires. However, the internal energy associated with desorption/ionization from the silicon nanoparticles is significantly lower than that reported for desorption/ionization on silicon (DIOS). The measured survival yields in SPALDI gradually decrease with increasing laser fluence, contrary to reported results for silicon nanowires. The effect of modification of the silicon particle surface with semifluorinated linear chain silanes, including fluorinated decyl (C10), fluorinated hexyl (C6) and fluorinated propyl (C3) was explored too. The internal energy deposited increased with a decrease in the length of the modifier alkyl chain. Unmodified silicon particles exhibited the highest analyte internal energy

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.…

Computational tests of quantum chemical models for excited and ionized states of molecules with phosphorus and sulfur atoms.

PubMed

Hahn, David K; RaghuVeer, Krishans; Ortiz, J V

2014-05-15

Time-dependent density functional theory (TD-DFT) and electron propagator theory (EPT) are used to calculate the electronic transition energies and ionization energies, respectively, of species containing phosphorus or sulfur. The accuracy of TD-DFT and EPT, in conjunction with various basis sets, is assessed with data from gas-phase spectroscopy. TD-DFT is tested using 11 prominent exchange-correlation functionals on a set of 37 vertical and 19 adiabatic transitions. For vertical transitions, TD-CAM-B3LYP calculations performed with the MG3S basis set are lowest in overall error, having a mean absolute deviation from experiment of 0.22 eV, or 0.23 eV over valence transitions and 0.21 eV over Rydberg transitions. Using a larger basis set, aug-pc3, improves accuracy over the valence transitions via hybrid functionals, but improved accuracy over the Rydberg transitions is only obtained via the BMK functional. For adiabatic transitions, all hybrid functionals paired with the MG3S basis set perform well, and B98 is best, with a mean absolute deviation from experiment of 0.09 eV. The testing of EPT used the Outer Valence Green's Function (OVGF) approximation and the Partial Third Order (P3) approximation on 37 vertical first ionization energies. It is found that OVGF outperforms P3 when basis sets of at least triple-ζ quality in the polarization functions are used. The largest basis set used in this study, aug-pc3, obtained the best mean absolute error from both methods -0.08 eV for OVGF and 0.18 eV for P3. The OVGF/6-31+G(2df,p) level of theory is particularly cost-effective, yielding a mean absolute error of 0.11 eV.

Adiabatic Pumping Mechanism for Ion Motive ATPases

NASA Astrophysics Data System (ADS)

Astumian, R. Dean

2003-09-01

An ion motive ATPase is a membrane protein that pumps ions across the membrane at the expense of the chemical energy of adenosine triphosphate (ATP) hydrolysis. Here we describe how an external electric field, by inducing transitions between several protein configurations, can also power this pump. The underlying mechanism may be very similar to that of a recently constructed adiabatic electron pump [

Adiabatic evolution of decoherence-free subspaces and its shortcuts

NASA Astrophysics Data System (ADS)

Wu, S. L.; Huang, X. L.; Li, H.; Yi, X. X.

2017-10-01

The adiabatic theorem and shortcuts to adiabaticity for time-dependent open quantum systems are explored in this paper. Starting from the definition of dynamical stable decoherence-free subspace, we show that, under a compact adiabatic condition, the quantum state remains in the time-dependent decoherence-free subspace with an extremely high purity, even though the dynamics of the open quantum system may not be adiabatic. The adiabatic condition mentioned here in the adiabatic theorem for open systems is very similar to that for closed quantum systems, except that the operators required to change slowly are the Lindblad operators. We also show that the adiabatic evolution of decoherence-free subspaces depends on the existence of instantaneous decoherence-free subspaces, which requires that the Hamiltonian of open quantum systems be engineered according to the incoherent control protocol. In addition, shortcuts to adiabaticity for adiabatic decoherence-free subspaces are also presented based on the transitionless quantum driving method. Finally, we provide an example that consists of a two-level system coupled to a broadband squeezed vacuum field to show our theory. Our approach employs Markovian master equations and the theory can apply to finite-dimensional quantum open systems.

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.

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

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.

Accurate Valence Ionization Energies from Kohn-Sham Eigenvalues with the Help of Potential Adjustors.

PubMed

Thierbach, Adrian; Neiss, Christian; Gallandi, Lukas; Marom, Noa; Körzdörfer, Thomas; Görling, Andreas

2017-10-10

An accurate yet computationally very efficient and formally well justified approach to calculate molecular ionization potentials is presented and tested. The first as well as higher ionization potentials are obtained as the negatives of the Kohn-Sham eigenvalues of the neutral molecule after adjusting the eigenvalues by a recently [ Görling Phys. Rev. B 2015 , 91 , 245120 ] introduced potential adjustor for exchange-correlation potentials. Technically the method is very simple. Besides a Kohn-Sham calculation of the neutral molecule, only a second Kohn-Sham calculation of the cation is required. The eigenvalue spectrum of the neutral molecule is shifted such that the negative of the eigenvalue of the highest occupied molecular orbital equals the energy difference of the total electronic energies of the cation minus the neutral molecule. For the first ionization potential this simply amounts to a ΔSCF calculation. Then, the higher ionization potentials are obtained as the negatives of the correspondingly shifted Kohn-Sham eigenvalues. Importantly, this shift of the Kohn-Sham eigenvalue spectrum is not just ad hoc. In fact, it is formally necessary for the physically correct energetic adjustment of the eigenvalue spectrum as it results from ensemble density-functional theory. An analogous approach for electron affinities is equally well obtained and justified. To illustrate the practical benefits of the approach, we calculate the valence ionization energies of test sets of small- and medium-sized molecules and photoelectron spectra of medium-sized electron acceptor molecules using a typical semilocal (PBE) and two typical global hybrid functionals (B3LYP and PBE0). The potential adjusted B3LYP and PBE0 eigenvalues yield valence ionization potentials that are in very good agreement with experimental values, reaching an accuracy that is as good as the best G 0 W 0 methods, however, at much lower computational costs. The potential adjusted PBE eigenvalues result in

Fast Atom Ionization in Strong Electromagnetic Radiation

NASA Astrophysics Data System (ADS)

Apostol, M.

2018-05-01

The Goeppert-Mayer and Kramers-Henneberger transformations are examined for bound charges placed in electromagnetic radiation in the non-relativistic approximation. The consistent inclusion of the interaction with the radiation field provides the time evolution of the wavefunction with both structural interaction (which ensures the bound state) and electromagnetic interaction. It is shown that in a short time after switching on the high-intensity radiation the bound charges are set free. In these conditions, a statistical criterion is used to estimate the rate of atom ionization. The results correspond to a sudden application of the electromagnetic interaction, in contrast with the well-known ionization probability obtained by quasi-classical tunneling through classically unavailable non-stationary states, or other equivalent methods, where the interaction is introduced adiabatically. For low-intensity radiation the charges oscillate and emit higher-order harmonics, the charge configuration is re-arranged and the process is resumed. Tunneling ionization may appear in these circumstances. Extension of the approach to other applications involving radiation-induced charge emission from bound states is discussed, like ionization of molecules, atomic clusters or proton emission from atomic nuclei. Also, results for a static electric field are included.

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…

HEATING OF THE WARM IONIZED MEDIUM BY LOW-ENERGY COSMIC RAYS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Walker, Mark A., E-mail: Mark.Walker@manlyastrophysics.org

2016-02-10

In light of evidence for a high ionization rate due to low-energy cosmic rays (LECR) in diffuse molecular gas in the solar neighborhood, we evaluate their heat input to the warm ionized medium (WIM). LECR are much more effective at heating plasma than they are at heating neutrals. We show that the upper end of the measured ionization rates corresponds to a local LECR heating rate sufficient to maintain the WIM against radiative cooling, independent of the nature of the ionizing particles or the detailed shape of their spectrum. Elsewhere in the Galaxy the LECR heating rates may be highermore » than those measured locally. In particular, higher fluxes of LECR have been suggested for the inner Galactic disk, based on the observed hard X-ray emission, with correspondingly larger heating rates implied for the WIM. We conclude that LECR play an important and perhaps dominant role in the thermal balance of the WIM.« less

Electron residual energy due to stochastic heating in field-ionized plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khalilzadeh, Elnaz; The Plasma Physics and Fusion Research School, Tehran; Yazdanpanah, Jam, E-mail: jamal.yazdan@gmail.com

2015-11-15

The electron residual energy originated from the stochastic heating in under-dense field-ionized plasma is investigated here. Initially, the optical response of plasma is modeled by using two counter-propagating electromagnetic waves. In this case, the solution of motion equation of a single electron indicates that by including the ionization, the electron with higher residual energy compared with that without ionization could be obtained. In agreement with chaotic nature of the motion, it is found that the electron residual energy will be significantly changed by applying a minor change in the initial conditions. Extensive kinetic 1D-3V particle-in-cell simulations have been performed inmore » order to resolve full plasma reactions. In this way, two different regimes of plasma behavior are observed by varying the pulse length. The results indicate that the amplitude of scattered fields in a proper long pulse length is high enough to act as a second counter-propagating wave and trigger the stochastic electron motion. On the contrary, the analyses of intensity spectrum reveal the fact that the dominant scattering mechanism tends to Thomson rather than Raman scattering by increasing the pulse length. A covariant formalism is used to describe the plasma heating so that it enables us to measure electron temperature inside and outside of the pulse region.« less

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

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.

Observational tests of non-adiabatic Chaplygin gas

NASA Astrophysics Data System (ADS)

Carneiro, S.; Pigozzo, C.

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.

Observational tests of non-adiabatic Chaplygin gas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carneiro, S.; Pigozzo, C., E-mail: saulo.carneiro@pq.cnpq.br, 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 papermore » 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.« less

Simulation of periodically focused, adiabatic thermal beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, C.; Akylas, T. R.; Barton, T. J.

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 ismore » found be stable in the parameter regime where the simulations are performed.« less

An (e, 2e+ ion) study of electron-impact ionization and fragmentation of tetrafluoromethane at low energies

NASA Astrophysics Data System (ADS)

Hossen, Khokon; Ren, Xueguang; Wang, Enliang; Kumar, S. V. K.; Dorn, Alexander

2018-03-01

We study ionization and fragmentation of tetrafluoromethane (CF4) molecule induced by electron impact at low energies ( E 0 = 38 and 67 eV). We use a reaction microscope combined with a pulsed photoemission electron beam for our experimental investigation. The momentum vectors of the two outgoing electrons (energies E 1, E 2) and one fragment ion are detected in triple coincidence (e, 2e+ ion). After dissociation, the fragment products observed are CF3 +, CF2 +, CF+, F+ and C+. For CF3 + and CF2 + channels, we measure the ionized orbitals binding energies, the kinetic energy (KE) of the charged fragments and the two-dimensional (2D) correlation map between binding energy (BE) and KE of the fragments. From the BE and KE spectra, we conclude which molecular orbitals contribute to particular fragmentation channels of CF4. We also measure the total ionization cross section for the formation of CF3 + and CF2 + ions as function of projectile energy. We compare our results with earlier experiments and calculations for electron-impact and photoionization. The major contribution to CF3 + formation originates from ionization of the 4t2 orbital while CF2 + is mainly formed after 3t2 orbital ionization. We also observe a weak contribution of the (4a1)-1 state for the channel CF3 +.

Broadband photonic transport between waveguides by adiabatic elimination

NASA Astrophysics Data System (ADS)

Oukraou, Hassan; Coda, Virginie; Rangelov, Andon A.; Montemezzani, Germano

2018-02-01

We propose an adiabatic method for the robust transfer of light between the two outer waveguides in a three-waveguide directional coupler. Unlike the established technique inherited from stimulated Raman adiabatic passage (STIRAP), the method proposed here is symmetric with respect to an exchange of the left and right waveguides in the structure and permits the transfer in both directions. The technique uses the adiabatic elimination of the middle waveguide together with level crossing and adiabatic passage in an effective two-state system involving only the external waveguides. It requires a strong detuning between the outer and the middle waveguide and does not rely on the adiabatic transfer state (dark state) underlying the STIRAP process. The suggested technique is generalized to an array of N waveguides and verified by numerical beam propagation calculations.

Giant field-induced adiabatic temperature changes in Ni-Mn-In-based Heusler alloys

NASA Astrophysics Data System (ADS)

Pandey, Sudip; Quetz, Abdiel; Aryal, Anil; Dubenko, Igor; Mazumdar, Dipanjan; Blinov, Mikhail; Prudnikov, Valerii; Rodionov, Igor; Granovsky, Alexander; Stadler, Shane; Ali, Naushad

Direct measurements of the adiabatic temperature change (ΔTAD) of Ni50Mn35In14.5B0.5 have been done using an adiabatic magnetocalorimeter in a temperature range of 250-350 K, and with magnetic field changes up to ΔH =1.8 T. The initial susceptibility in the low magnetic field region drastically increases with temperature starting at about 300 K. Magnetocaloric effects (MCE) parameters were found to be a linear function of H2 / 3 in the vicinity of the second order transitions (SOT), whereas the first order transitions (FOT) do not obey the H2 / 3 law due to the discontinuity of the transition. The relative cooling power (RCP) based on the adiabatic temperature change for a magnetic field change of 1.8 T has been estimated. Maximum values of ΔTAD = -2.6 K and 1.7 K were observed at FOT and SOT for ΔH =1.8 T, respectively. Acknowledgement: This work was supported by the Office of Basic Energy Sciences, Material Science Division of the U.S. Department of Energy, DOE Grant No. DE-FG02-06ER46291 (SIU) and DE-FG02-13ER46946 (LSU).

Shakeoff Ionization near the Coulomb Barrier Energy.

PubMed

Sharma, Prashant; Nandi, T

2017-11-17

We measure the projectile K x-ray spectra as a function of the beam energies around the Coulomb barrier in different collision systems. The energy is scanned in small steps around the barrier aiming to explore the nuclear effects on the elastically scattered projectile ions. The variation of the projectile x-ray energy with the ion-beam energies exhibits an unusual increase in between the interaction barrier and fusion barrier energies. This additional contribution to the projectile ionization can be attributed to the shakeoff of outer-shell electrons of the projectile ions due to the sudden nuclear recoil (∼10^{-21}  sec) caused by the attractive nuclear potential, which gets switched on near the interaction barrier energy. In the sudden approximation limit, the theoretical shakeoff probability calculation due to the nuclear recoil explains the observed data well. In addition to its fundamental interest, such processes can play a significant role in dark matter detection through the possible mechanism of x-ray emissions, where the weakly interacting massive particle-nucleus elastic scattering can lead to the nuclear-recoil-induced inner-shell vacancy creations. Furthermore, the present work may provide new prospects for atomic physics research at barrier energies as well as provide a novel technique to perform barrier distribution studies for two-body systems.

Shakeoff Ionization near the Coulomb Barrier Energy

NASA Astrophysics Data System (ADS)

Sharma, Prashant; Nandi, T.

2017-11-01

We measure the projectile K x-ray spectra as a function of the beam energies around the Coulomb barrier in different collision systems. The energy is scanned in small steps around the barrier aiming to explore the nuclear effects on the elastically scattered projectile ions. The variation of the projectile x-ray energy with the ion-beam energies exhibits an unusual increase in between the interaction barrier and fusion barrier energies. This additional contribution to the projectile ionization can be attributed to the shakeoff of outer-shell electrons of the projectile ions due to the sudden nuclear recoil (˜10-21 sec ) caused by the attractive nuclear potential, which gets switched on near the interaction barrier energy. In the sudden approximation limit, the theoretical shakeoff probability calculation due to the nuclear recoil explains the observed data well. In addition to its fundamental interest, such processes can play a significant role in dark matter detection through the possible mechanism of x-ray emissions, where the weakly interacting massive particle-nucleus elastic scattering can lead to the nuclear-recoil-induced inner-shell vacancy creations. Furthermore, the present work may provide new prospects for atomic physics research at barrier energies as well as provide a novel technique to perform barrier distribution studies for two-body systems.

Experimental realization of noise-induced adiabaticity in nuclear magnetic resonance

NASA Astrophysics Data System (ADS)

Wang, Bi-Xue; Xin, Tao; Kong, Xiang-Yu; Wei, Shi-Jie; Ruan, Dong; Long, Gui-Lu

2018-04-01

The adiabatic evolution is the dynamics of an instantaneous eigenstate of a slowly varing Hamiltonian. Recently, an interesting phenomenon shows up that white noises can enhance and even induce adiabaticity, which is in contrast to previous perception that environmental noises always modify and even ruin a designed adiabatic passage. We experimentally realized a noise-induced adiabaticity in a nuclear magnetic resonance system. Adiabatic Hadamard gate and entangled state are demonstrated. The effect of noise on adiabaticity is experimentally exhibited and compared with the noise-free process. We utilized a noise-injected method, which can be applied to other quantum systems.

Dissipation in adiabatic quantum computers: lessons from an exactly solvable model

NASA Astrophysics Data System (ADS)

Keck, Maximilian; Montangero, Simone; Santoro, Giuseppe E.; Fazio, Rosario; Rossini, Davide

2017-11-01

We introduce and study the adiabatic dynamics of free-fermion models subject to a local Lindblad bath and in the presence of a time-dependent Hamiltonian. The merit of these models is that they can be solved exactly, and will help us to study the interplay between nonadiabatic transitions and dissipation in many-body quantum systems. After the adiabatic evolution, we evaluate the excess energy (the average value of the Hamiltonian) as a measure of the deviation from reaching the final target ground state. We compute the excess energy in a variety of different situations, where the nature of the bath and the Hamiltonian is modified. We find robust evidence of the fact that an optimal working time for the quantum annealing protocol emerges as a result of the competition between the nonadiabatic effects and the dissipative processes. We compare these results with the matrix-product-operator simulations of an Ising system and show that the phenomenology we found also applies for this more realistic case.

(Non-adiabatic) string creation on nice slices in Schwarzschild black holes

NASA Astrophysics Data System (ADS)

Puhm, Andrea; Rojas, Francisco; Ugajin, Tomonori

2017-04-01

Nice slices have played a pivotal role in the discussion of the black hole information paradox as they avoid regions of strong spacetime curvature and yet smoothly cut through the infalling matter and the outgoing Hawking radiation, thus, justifying the use of low energy field theory. To avoid information loss it has been argued recently, however, that local effective field theory has to break down at the horizon. To assess the extent of this breakdown in a UV complete framework we study string-theoretic effects on nice slices in Schwarzschild black holes. Our purpose is two-fold. First, we use nice slices to address various open questions and caveats of [1] where it was argued that boost-enhanced non-adiabatic string-theoretic effects at the horizon could provide a dynamical mechanism for the firewall. Second, we identify two non-adiabatic effects on nice slices in Schwarzschild black holes: pair production of open strings near the horizon enhanced by the presence of the infinite tower of highly excited string states and a late-time non-adiabatic effect intrinsic to nice slices.

Experimental Determination of the Ionization Energy in TlBr

NASA Astrophysics Data System (ADS)

Hitomi, Keitaro; Onodera, Toshiyuki; Kim, Seong-Yun; Shoji, Tadayoshi; Ishii, Keizo

2015-06-01

The average ionization energy required to excite an electron-hole pair in TlBr was estimated to be 5.50 ± 0.05 eV by comparing the peak position of 59.5-keV gamma rays obtained from four pixels of a pixelated TlBr detector to the peak position obtained from a Si PIN photodiode at room temperature.

Electronically non-adiabatic interactions of molecules at metal surfaces

NASA Astrophysics Data System (ADS)

Wodtke, Alec M.; Tully, John C.; Auerbach, Daniel J.

When neutral molecules with low levels of vibrational excitation collide at metal surfaces, vibrational coupling to electron-hole pairs (EHPs) is not thought to be strong unless incidence energies are high. However, there is accumulating evidence that coupling of large-amplitude molecular vibration to metallic electron degrees of freedom can be much stronger even at the lowest accessible incidence energies. As reaching a chemical transition-state also involves large-amplitude vibrational motion, we pose the basic question: are electronically non-adiabatic couplings important at transition states of reactions at metal surfaces? We have indirect evidence in at least one example that the dynamics and rates of chemical reactions at metal surfaces may be strongly influenced by electronically non-adiabatic coupling. This implies that theoretical approaches relying on the Born-Oppenheimer approximation (BOA) may not accurately reflect the nature of transition-state traversal in reactions of catalytic importance. Developing a predictive understanding of surface reactivity beyond the BOA represents one of the most important challenges to current research in physical chemistry. This article reviews the experimental evidence and underlying theoretical framework concerning these and related topics.

Quantum Computational Calculations of the Ionization Energies of Acidic and Basic Amino Acids: Aspartate, Glutamate, Arginine, Lysine, and Histidine

NASA Astrophysics Data System (ADS)

de Guzman, C. P.; Andrianarijaona, M.; Lee, Y. S.; Andrianarijaona, V.

An extensive knowledge of the ionization energies of amino acids can provide vital information on protein sequencing, structure, and function. Acidic and basic amino acids are unique because they have three ionizable groups: the C-terminus, the N-terminus, and the side chain. The effects of multiple ionizable groups can be seen in how Aspartate's ionizable side chain heavily influences its preferred conformation (J Phys Chem A. 2011 April 7; 115(13): 2900-2912). Theoretical and experimental data on the ionization energies of many of these molecules is sparse. Considering each atom of the amino acid as a potential departing site for the electron gives insight on how the three ionizable groups affect the ionization process of the molecule and the dynamic coupling between the vibrational modes. In the following study, we optimized the structure of each acidic and basic amino acid then exported the three dimensional coordinates of the amino acids. We used ORCA to calculate single point energies for a region near the optimized coordinates and systematically went through the x, y, and z coordinates of each atom in the neutral and ionized forms of the amino acid. With the calculations, we were able to graph energy potential curves to better understand the quantum dynamic properties of the amino acids. The authors thank Pacific Union College Student Association for providing funds.

"Adiabatic-hindered-rotor" treatment of the parahydrogen-water complex.

PubMed

Zeng, Tao; Li, Hui; Le Roy, Robert J; Roy, Pierre-Nicholas

2011-09-07

Inspired by a recent successful adiabatic-hindered-rotor treatment for parahydrogen pH(2) in CO(2)-H(2) complexes [H. Li, P.-N. Roy, and R. J. Le Roy, J. Chem. Phys. 133, 104305 (2010); H. Li, R. J. Le Roy, P.-N. Roy, and A. R. W. McKellar, Phys. Rev. Lett. 105, 133401 (2010)], we apply the same approximation to the more challenging H(2)O-H(2) system. This approximation reduces the dimension of the H(2)O-H(2) potential from 5D to 3D and greatly enhances the computational efficiency. The global minimum of the original 5D potential is missing from the adiabatic 3D potential for reasons based on solution of the hindered-rotor Schrödinger equation of the pH(2). Energies and wave functions of the discrete rovibrational levels of H(2)O-pH(2) complexes obtained from the adiabatic 3D potential are in good agreement with the results from calculations with the full 5D potential. This comparison validates our approximation, although it is a relatively cruder treatment for pH(2)-H(2)O than it is for pH(2)-CO(2). This adiabatic approximation makes large-scale simulations of H(2)O-pH(2) systems possible via a pairwise additive interaction model in which pH(2) is treated as a point-like particle. The poor performance of the diabatically spherical treatment of pH(2) rotation excludes the possibility of approximating pH(2) as a simple sphere in its interaction with H(2)O. © 2011 American Institute of Physics

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.

An Integrated Development Environment for Adiabatic Quantum Programming

DOE Office of Scientific and Technical Information (OSTI.GOV)

Humble, Travis S; McCaskey, Alex; Bennink, Ryan S

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 enginemore » 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.« less

Cross-section and rate formulas for electron-impact ionization, excitation, deexcitation, and total depopulation of excited atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vriens, L.; Smeets, A.H.M.

1980-09-01

For electron-induced ionization, excitation, and de-excitation, mainly from excited atomic states, a detailed analysis is presented of the dependence of the cross sections and rate coefficients on electron energy and temperature, and on atomic parameters. A wide energy range is covered, including sudden as well as adiabatic collisions. By combining the available experimental and theoretical information, a set of simple analytical formulas is constructed for the cross sections and rate coefficients of the processes mentioned, for the total depopulation, and for three-body recombination. The formulas account for large deviations from classical and semiclassical scaling, as found for excitation. They agreemore » with experimental data and with the theories in their respective ranges of validity, but have a wider range of validity than the separate theories. The simple analytical form further facilitates the application in plasma modeling.« less

Theory of warm ionized gases: equation of state and kinetic Schottky anomaly.

PubMed

Capolupo, A; Giampaolo, S M; Illuminati, F

2013-10-01

Based on accurate Lennard-Jones-type interaction potentials, we derive a closed set of state equations for the description of warm atomic gases in the presence of ionization processes. The specific heat is predicted to exhibit peaks in correspondence to single and multiple ionizations. Such kinetic analog in atomic gases of the Schottky anomaly in solids is enhanced at intermediate and low atomic densities. The case of adiabatic compression of noble gases is analyzed in detail and the implications on sonoluminescence are discussed. In particular, the predicted plasma electron density in a sonoluminescent bubble turns out to be in good agreement with the value measured in recent experiments.

Siphon flows in isolated magnetic flux tubes. II - Adiabatic flows

NASA Technical Reports Server (NTRS)

Montesinos, Benjamin; Thomas, John H.

1989-01-01

This paper extends the study of steady siphon flows in isolated magnetic flux tubes surrounded by field-free gas to the case of adiabatic flows. The basic equations governing steady adiabatic siphon flows in a thin, isolated magnetic flux tube are summarized, and qualitative features of adiabatic flows in elevated, arched flux tubes are discussed. The equations are then cast in nondimensional form and the results of numerical computations of adiabatic siphon flows in arched flux tubes are presented along with comparisons between isothermal and adiabatic flows. The effects of making the interior of the flux tube hotter or colder than the surrounding atmosphere at the upstream footpoint of the arch is considered. In this case, is it found that the adiabatic flows are qualitatively similar to the isothermal flows, with adiabatic cooling producing quantitative differences. Critical flows can produce a bulge point in the rising part of the arch and a concentration of magnetic flux above the bulge point.

Long-Range Adiabatic Corrections to the Ground Molecular State of Alkali-Metal Dimers.

NASA Astrophysics Data System (ADS)

Marinescu, M.; Dalgarno, A.

1997-04-01

The structure of the long-range limit of the diagonal adiabatic corrections to the ground molecular state of diatomic molecules, may be expressed as a series of inverse powers of internuclear distance, R. The coefficients of this expansion are proportional to the inverse of the nuclear mass. Thus, they may be interpreted as a nuclear mass-dependent corrections to the dispersion coefficients. Using perturbation theory we have calculated the long-range coefficients of the diagonal adiabatic corrections up to the order of R-10. The final expressions are in terms of integrals over imaginary frequencies of products of atomic matrix elements involving Green's functions of complex energy. Thus, in our approach the molecular problem is reduced to an atomic one. Numerical evaluations have been done for all alkali-metal dimers. We acknowledge the support of the U.S. Dept. of Energy.

Energy and charge transfer in ionized argon coated water clusters.

PubMed

Kočišek, J; Lengyel, J; Fárník, M; Slavíček, P

2013-12-07

We investigate the electron ionization of clusters generated in mixed Ar-water expansions. The electron energy dependent ion yields reveal the neutral cluster composition and structure: water clusters fully covered with the Ar solvation shell are formed under certain expansion conditions. The argon atoms shield the embedded (H2O)n clusters resulting in the ionization threshold above ≈15 eV for all fragments. The argon atoms also mediate more complex reactions in the clusters: e.g., the charge transfer between Ar(+) and water occurs above the threshold; at higher electron energies above ~28 eV, an excitonic transfer process between Ar(+)* and water opens leading to new products Ar(n)H(+) and (H2O)(n)H(+). On the other hand, the excitonic transfer from the neutral Ar* state at lower energies is not observed although this resonant process was demonstrated previously in a photoionization experiment. Doubly charged fragments (H2O)(n)H2(2+) and (H2O)(n)(2+) ions are observed and Intermolecular Coulomb decay (ICD) processes are invoked to explain their thresholds. The Coulomb explosion of the doubly charged cluster formed within the ICD process is prevented by the stabilization effect of the argon solvent.

Spectrum and Energy Levels of Five-Times Ionized Zirconium (Zr VI)

PubMed Central

Lindsay, Mark D.

2016-01-01

We carried out a new analysis of the spectrum of five-times-ionized zirconium Zr VI. For this we used sliding-spark discharges together with normal- and grazing-incidence spectrographs to observe the spectrum from 160 to 2000 Å. These observations showed that the analysis of this spectrum by Khan Z. A. et al. 1985 Phys. Scr. 31 837 contained a significant number of incorrect energy levels. We have now classified ∼420 lines as transitions between 23 even-parity levels 73 odd-parity levels. The 4s24p5, 4s4p6, 4s24p44d, 5s, 5d, 6s configurations are now complete, although a few levels of 4s24p45d are tentative. We determined Ritz-type wavelengths for ∼135 lines from the optimized energy levels. The uncertainties range from 0.0003 to 0.0020 Å. Hartree-Fock calculations and least-squares fits of the energy parameters to the observed levels were used to interpret the observed configurations. Oscillator strengths for all classified lines were calculated with the fitted parameters. The results are compared with values for the level energies, percentage compositions, and transition probabilities from recent ab initio theoretical calculations. The ionization energy was revised to 777380±300 cm-1 (96.38±0.04 eV). PMID:27325903

Spectrum and Energy Levels of Five-Times Ionized Zirconium (Zr VI).

PubMed

Reader, Joseph; Lindsay, Mark D

2016-02-01

We carried out a new analysis of the spectrum of five-times-ionized zirconium Zr VI. For this we used sliding-spark discharges together with normal- and grazing-incidence spectrographs to observe the spectrum from 160 to 2000 Å. These observations showed that the analysis of this spectrum by Khan Z. A. et al. 1985 Phys. Scr. 31 837 contained a significant number of incorrect energy levels. We have now classified ∼420 lines as transitions between 23 even-parity levels 73 odd-parity levels. The 4s 2 4p 5 , 4s4p 6 , 4s 2 4p 4 4d, 5s, 5d, 6s configurations are now complete, although a few levels of 4s 2 4p 4 5d are tentative. We determined Ritz-type wavelengths for ∼135 lines from the optimized energy levels. The uncertainties range from 0.0003 to 0.0020 Å. Hartree-Fock calculations and least-squares fits of the energy parameters to the observed levels were used to interpret the observed configurations. Oscillator strengths for all classified lines were calculated with the fitted parameters. The results are compared with values for the level energies, percentage compositions, and transition probabilities from recent ab initio theoretical calculations. The ionization energy was revised to 777380±300 cm -1 (96.38±0.04 eV).

Spectrum and energy levels of five-times ionized zirconium (Zr VI)

NASA Astrophysics Data System (ADS)

Reader, Joseph; Lindsay, Mark D.

2016-02-01

We carried out a new analysis of the spectrum of five-times-ionized zirconium Zr VI. For this we used sliding-spark discharges together with normal- and grazing-incidence spectrographs to observe the spectrum from 160 to 2000 Å. These observations showed that the analysis of this spectrum by Khan et al (1985 Phys. Scr. 31 837) contained a significant number of incorrect energy levels. We have now classified ˜420 lines as transitions between 23 even-parity levels 73 odd-parity levels. The 4s24p5, 4s4p6, 4s24p44d, 5s, 5d, 6s configurations are now complete, although a few levels of 4s24p45d are tentative. We determined Ritz-type wavelengths for ˜135 lines from the optimized energy levels. The uncertainties range from 0.0003 to 0.0020 Å. Hartree-Fock calculations and least-squares fits of the energy parameters to the observed levels were used to interpret the observed configurations. Oscillator strengths for all classified lines were calculated with the fitted parameters. The results are compared with values for the level energies, percentage compositions, and transition probabilities from recent ab initio theoretical calculations. The ionization energy was revised to 777 380 ± 300 cm-1 (96.38 ± 0.04 eV).

Multiple coupled landscapes and non-adiabatic dynamics with applications to self-activating genes.

PubMed

Chen, Cong; Zhang, Kun; Feng, Haidong; Sasai, Masaki; Wang, Jin

2015-11-21

Many physical, chemical and biochemical systems (e.g. electronic dynamics and gene regulatory networks) are governed by continuous stochastic processes (e.g. electron dynamics on a particular electronic energy surface and protein (gene product) synthesis) coupled with discrete processes (e.g. hopping among different electronic energy surfaces and on and off switching of genes). One can also think of the underlying dynamics as the continuous motion on a particular landscape and discrete hoppings among different landscapes. The main difference of such systems from the intra-landscape dynamics alone is the emergence of the timescale involved in transitions among different landscapes in addition to the timescale involved in a particular landscape. The adiabatic limit when inter-landscape hoppings are fast compared to continuous intra-landscape dynamics has been studied both analytically and numerically, but the analytical treatment of the non-adiabatic regime where the inter-landscape hoppings are slow or comparable to continuous intra-landscape dynamics remains challenging. In this study, we show that there exists mathematical mapping of the dynamics on 2(N) discretely coupled N continuous dimensional landscapes onto one single landscape in 2N dimensional extended continuous space. On this 2N dimensional landscape, eddy current emerges as a sign of non-equilibrium non-adiabatic dynamics and plays an important role in system evolution. Many interesting physical effects such as the enhancement of fluctuations, irreversibility, dissipation and optimal kinetics emerge due to non-adiabaticity manifested by the eddy current illustrated for an N = 1 self-activator. We further generalize our theory to the N-gene network with multiple binding sites and multiple synthesis rates for discretely coupled non-equilibrium stochastic physical and biological systems.

Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy.

PubMed

Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi; Kishimoto, Naoki; Ohno, Koichi

2010-02-28

Valence ionized states of iron pentacarbonyl Fe(CO)(5) and eta(5)-cyclopentadienyl cobalt dicarbonyl Co(eta(5)-C(5)H(5))(CO)(2) have been studied by ultraviolet photoelectron spectroscopy, two-dimensional Penning ionization electron spectroscopy (2D-PIES), and symmetry-adapted cluster-configuration interaction calculations. Theory provided reliable assignments for the complex ionization spectra of these molecules, which have metal-carbonyl bonds. Theoretical ionization energies agreed well with experimental observations and the calculated wave functions could explain the relative intensities of PIES spectra. The collision-energy dependence of partial ionization cross sections (CEDPICS) was obtained by 2D-PIES. To interpret these CEDPICS, the interaction potentials between the molecules and a Li atom were examined in several coordinates by calculations. The relation between the slope of the CEDPICS and the electronic structure of the ionized states, such as molecular symmetry and the spatial distribution of ionizing orbitals, was analyzed. In Fe(CO)(5), an attractive interaction was obtained for the equatorial CO, while the interaction for the axial CO direction was repulsive. For Co(eta(5)-C(5)H(5))(CO)(2), the interaction potential in the direction of both Co-C-O and Co-Cp ring was attractive. These anisotropic interactions and ionizing orbital distributions consistently explain the relative slopes of the CEDPICS.

Efficient Ionization Investigation for Flow Control and Energy Extraction

NASA Technical Reports Server (NTRS)

Schneider, Steven J.; Kamhawi, Hani; Blankson, Isaiah M.

2009-01-01

Nonequilibrium ionization of air by nonthermal means is explored for hypersonic vehicle applications. The method selected for evaluation generates a weakly ionized plasma using pulsed nanosecond, high-voltage discharges sustained by a lower dc voltage. These discharges promise to provide a means of energizing and sustaining electrons in the air while maintaining a nearly constant ion/neutral molecule temperature. This paper explores the use of short approx.5 nsec, high-voltage approx.12 to 22 kV, repetitive (40 to 100 kHz) discharges in generating a weakly ionized gas sustained by a 1 kV dc voltage in dry air at pressures from 10 to 80 torr. Demonstrated lifetimes of the sustainer discharge current approx.10 to 25 msec are over three orders of magnitude longer than the 5 nsec pulse that generates the electrons. This life is adequate for many high speed flows, enabling the possibility of exploiting weakly ionized plasma phenomena in flow-fields such as those in hypersonic inlets, combustors, and nozzles. Results to date are obtained in a volume of plasma between electrodes in a bell jar. The buildup and decay of the visible emission from the pulser excited air is photographed on an ICCD camera with nanosecond resolution and the time constants for visible emission decay are observed to be between 10 to 15 nsec decreasing as pressure increases. The application of the sustainer voltage does not change the visible emission decay time constant. Energy consumption as indicated by power output from the power supplies is 194 to 669 W depending on pulse repetition rate.

(Non-adiabatic) string creation on nice slices in Schwarzschild black holes

DOE PAGES

Puhm, Andrea; Rojas, Francisco; Ugajin, Tomonori

2017-04-27

Nice slices have played a pivotal role in the discussion of the black hole information paradox as they avoid regions of strong spacetime curvature and yet smoothly cut through the infalling matter and the outgoing Hawking radiation, thus, justifying the use of low energy field theory. To avoid information loss it has been argued recently, however, that local effective field theory has to break down at the horizon. To assess the extent of this breakdown in a UV complete framework we study string-theoretic effects on nice slices in Schwarzschild black holes. Here, our purpose is two-fold. First, we use nicemore » slices to address various open questions and caveats of [1] where it was argued that boost-enhanced non-adiabatic string-theoretic effects at the horizon could provide a dynamical mechanism for the firewall. Second, we identify two non-adiabatic effects on nice slices in Schwarzschild black holes: pair production of open strings near the horizon enhanced by the presence of the infinite tower of highly excited string states and a late-time non-adiabatic effect intrinsic to nice slices.« less

(Non-adiabatic) string creation on nice slices in Schwarzschild black holes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Puhm, Andrea; Rojas, Francisco; Ugajin, Tomonori

Nice slices have played a pivotal role in the discussion of the black hole information paradox as they avoid regions of strong spacetime curvature and yet smoothly cut through the infalling matter and the outgoing Hawking radiation, thus, justifying the use of low energy field theory. To avoid information loss it has been argued recently, however, that local effective field theory has to break down at the horizon. To assess the extent of this breakdown in a UV complete framework we study string-theoretic effects on nice slices in Schwarzschild black holes. Here, our purpose is two-fold. First, we use nicemore » slices to address various open questions and caveats of [1] where it was argued that boost-enhanced non-adiabatic string-theoretic effects at the horizon could provide a dynamical mechanism for the firewall. Second, we identify two non-adiabatic effects on nice slices in Schwarzschild black holes: pair production of open strings near the horizon enhanced by the presence of the infinite tower of highly excited string states and a late-time non-adiabatic effect intrinsic to nice slices.« less

Global adiabaticity and non-Gaussianity consistency condition

NASA Astrophysics Data System (ADS)

Romano, Antonio Enea; Mooij, Sander; Sasaki, Misao

2016-10-01

In the context of single-field inflation, the conservation of the curvature perturbation on comoving slices, Rc, on super-horizon scales is one of the assumptions necessary to derive the consistency condition between the squeezed limit of the bispectrum and the spectrum of the primordial curvature perturbation. However, the conservation of Rc holds only after the perturbation has reached the adiabatic limit where the constant mode of Rc dominates over the other (usually decaying) mode. In this case, the non-adiabatic pressure perturbation defined in the thermodynamic sense, δPnad ≡ δP - cw2 δρ where cw2 = P ˙ / ρ ˙ , usually becomes also negligible on superhorizon scales. Therefore one might think that the adiabatic limit is the same as thermodynamic adiabaticity. This is in fact not true. In other words, thermodynamic adiabaticity is not a sufficient condition for the conservation of Rc on super-horizon scales. In this paper, we consider models that satisfy δPnad = 0 on all scales, which we call global adiabaticity (GA), which is guaranteed if cw2 = cs2, where cs is the phase velocity of the propagation of the perturbation. A known example is the case of ultra-slow-roll (USR) inflation in which cw2 = cs2 = 1. In order to generalize USR we develop a method to find the Lagrangian of GA K-inflation models from the behavior of background quantities as functions of the scale factor. Applying this method we show that there indeed exists a wide class of GA models with cw2 = cs2, which allows Rc to grow on superhorizon scales, and hence violates the non-Gaussianity consistency condition.

Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru

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 understandmore » 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.« less

Cross sections for ionization of tetrahydrofuran by protons at energies between 300 and 3000 keV

NASA Astrophysics Data System (ADS)

Wang, Mingjie; Rudek, Benedikt; Bennett, Daniel; de Vera, Pablo; Bug, Marion; Buhr, Ticia; Baek, Woon Yong; Hilgers, Gerhard; Rabus, Hans

2016-05-01

Double-differential cross sections for ionization of tetrahydrofuran by protons with energies from 300 to 3000 keV were measured at the Physikalisch-Technische Bundesanstalt ion accelerator facility. The electrons emitted at angles between 15∘ and 150∘ relative to the ion-beam direction were detected with an electrostatic hemispherical electron spectrometer. Single-differential and total ionization cross sections have been derived by integration. The experimental results are compared to the semiempirical Hansen-Kocbach-Stolterfoht model as well as to the recently reported method based on the dielectric formalism. The comparison to the latter showed good agreement with experimental data in a broad range of emission angles and energies of secondary electrons. The scaling property of ionization cross sections for tetrahydrofuran was also investigated. Compared to molecules of different size, the ionization cross sections of tetrahydrofuran were found to scale with the number of valence electrons at large impact parameters.

Ionization of Atoms by Slow Heavy Particles, Including Dark Matter.

PubMed

Roberts, B M; Flambaum, V V; Gribakin, G F

2016-01-15

Atoms and molecules can become ionized during the scattering of a slow, heavy particle off a bound electron. Such an interaction involving leptophilic weakly interacting massive particles (WIMPs) is a promising possible explanation for the anomalous 9σ annual modulation in the DAMA dark matter direct detection experiment [R. Bernabei et al., Eur. Phys. J. C 73, 2648 (2013)]. We demonstrate the applicability of the Born approximation for such an interaction by showing its equivalence to the semiclassical adiabatic treatment of atomic ionization by slow-moving WIMPs. Conventional wisdom has it that the ionization probability for such a process should be exponentially small. We show, however, that due to nonanalytic, cusplike behavior of Coulomb functions close to the nucleus this suppression is removed, leading to an effective atomic structure enhancement. We also show that electron relativistic effects actually give the dominant contribution to such a process, enhancing the differential cross section by up to 1000 times.

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

PubMed

Kamiya, Muneaki; Hirata, So

2006-08-21

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

Collision for Li++He System. I. Potential Curves and Non-Adiabatic Coupling Matrix Elements

NASA Astrophysics Data System (ADS)

Yoshida, Junichi; O-Ohata, Kiyosi

1984-02-01

The potential curves and the non-adiabatic coupling matrix elements for the Li++He collision system were computed. The SCF molecular orbitals were constructed with the CGTO atomic bases centered on each nucleus and the center of mass of two nuclei. The SCF and CI calculations were done at various internuclear distances in the range of 0.1˜25.0 a.u. The potential energies and the wavefunctions were calculated with good approximation over whole internuclear distance. The non-adiabatic coupling matrix elements were calculated with the tentative method in which the ETF are approximately taken into account.

DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)

NASA Astrophysics Data System (ADS)

Humeniuk, Alexander; Mitrić, Roland

2017-12-01

A software package, called DFTBaby, is published, which provides the electronic structure needed for running non-adiabatic molecular dynamics simulations at the level of tight-binding DFT. A long-range correction is incorporated to avoid spurious charge transfer states. Excited state energies, their analytic gradients and scalar non-adiabatic couplings are computed using tight-binding TD-DFT. These quantities are fed into a molecular dynamics code, which integrates Newton's equations of motion for the nuclei together with the electronic Schrödinger equation. Non-adiabatic effects are included by surface hopping. As an example, the program is applied to the optimization of excited states and non-adiabatic dynamics of polyfluorene. The python and Fortran source code is available at http://www.dftbaby.chemie.uni-wuerzburg.de.

Zero kinetic energy photoelectron spectroscopy of tryptamine and the dissociation pathway of the singly hydrated cation cluster.

PubMed

Gu, Quanli; Knee, J L

2012-09-14

The relative ionization energies of tryptamine conformations are determined by zero kinetic energy photoelectron spectroscopy and photoionization efficiency measurements. The relative cationic conformational stabilities are compared to the published results for the neutral molecule. In the cation, the interaction strength changes significantly between amino group and either the phenyl or the pyrrole moiety of the indole chromophore where most of the positive charge is located, leading to different conformational structures and relative conformer energies in the cation. In particular, the measured adiabatic ionization potential of isomer B is 60,928 ± 5 cm(-1), at least 400 cm(-1) higher than any of the 6 other tryptamine isomers which all have ionization potentials within 200 cm(-1) of each other. In addition to the monomer, measurements were made on the A conformer of the tryptamine(+)-H(2)O complex including the ionization threshold and cation dissociation energy measured using a threshold photoionization fragmentation method. The water cluster exhibits an unexpectedly high ionization potential of 60,307 ± 100 cm(-1), close to the conformer A monomer of 60 320 ± 100 cm(-1). It also exhibits surprisingly low dissociation energy of 1750 ± 150 cm(-1) compared to other H-bonding involved cation-H(2)O complexes which are typically several thousands of wavenumbers higher. Quantum chemical calculations indicate that upon ionization the structure of the parent molecule in the water complex remains mostly unchanged due to the rigid intermolecular double hydrogen bonded water molecule bridging the monomer backbone and its side chain thus leading to the high ionization potential in the water cluster. The surprisingly low dissociation energy measured in the cationic water complex is attributed to the formation of a much more stable structural isomer H(+) in the exit channel.

Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Humeniuk, Alexander; Mitrić, Roland, E-mail: roland.mitric@uni-wuerzburg.de

A surface-hopping extension of the coupled coherent states-method [D. Shalashilin and M. Child, Chem. Phys. 304, 103-120 (2004)] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schrödinger equation for the motion of the nuclei is solved in a moving basis set. The basis set is guided by classical trajectories, which can hop stochastically between different electronic potential energy surfaces. The non-adiabatic transitions are modelled by a modified version of Tully’s fewest switches algorithm. The trajectories consist of Gaussians in the phase space of the nuclei (coherent states) combined with amplitudes for an electronicmore » wave function. The time-dependent matrix elements between different coherent states determine the amplitude of each trajectory in the total multistate wave function; the diagonal matrix elements determine the hopping probabilities and gradients. In this way, both interference effects and non-adiabatic transitions can be described in a very compact fashion, leading to the exact solution if convergence with respect to the number of trajectories is achieved and the potential energy surfaces are known globally. The method is tested on a 2D model for a conical intersection [A. Ferretti, J. Chem. Phys. 104, 5517 (1996)], where a nuclear wavepacket encircles the point of degeneracy between two potential energy surfaces and interferes with itself. These interference effects are absent in classical trajectory-based molecular dynamics but can be fully incorpo rated if trajectories are replaced by surface hopping coupled coherent states.« less

Electron Correlation from the Adiabatic Connection for Multireference Wave Functions

NASA Astrophysics Data System (ADS)

Pernal, Katarzyna

2018-01-01

An adiabatic connection (AC) formula for the electron correlation energy is derived for a broad class of multireference wave functions. The AC expression recovers dynamic correlation energy and assures a balanced treatment of the correlation energy. Coupling the AC formalism with the extended random phase approximation allows one to find the correlation energy only from reference one- and two-electron reduced density matrices. If the generalized valence bond perfect pairing model is employed a simple closed-form expression for the approximate AC formula is obtained. This results in the overall M5 scaling of the computation cost making the method one of the most efficient multireference approaches accounting for dynamic electron correlation also for the strongly correlated systems.

Adiabatic Quantum Computing with Neutral Atoms

NASA Astrophysics Data System (ADS)

Hankin, Aaron; Biedermann, Grant; Burns, George; Jau, Yuan-Yu; Johnson, Cort; Kemme, Shanalyn; Landahl, Andrew; Mangan, Michael; Parazzoli, L. Paul; Schwindt, Peter; Armstrong, Darrell

2012-06-01

We are developing, both theoretically and experimentally, a neutral atom qubit approach to adiabatic quantum computation. Using our microfabricated diffractive optical elements, we plan to implement an array of optical traps for cesium atoms and use Rydberg-dressed ground states to provide a controlled atom-atom interaction. We will develop this experimental capability to generate a two-qubit adiabatic evolution aimed specifically toward demonstrating the two-qubit quadratic unconstrained binary optimization (QUBO) routine.

Revised energy levels of singly ionized lanthanum

NASA Astrophysics Data System (ADS)

Güzelçimen, Feyza; Tonka, Mehdi; Uddin, Zaheer; Bhatti, Naveed Anjum; Windholz, Laurentius; Kröger, Sophie; Başar, Gönül

2018-05-01

Based on the experimental wavenumbers of 344 spectral lines from calibrated Fourier transform (FT) spectra as well as wavenumbers of 81 lines from the wavelength tables from literature, the energy of 115 fine structure levels of singly ionized lanthanum has been revised by weighted global fits. The classifications of the lines are provided by numerous previous investigations of lanthanum by different spectroscopic methods and authors. For the high accurate determination of the center of gravity wavenumbers from the experimental spectrum, the hyperfine constants of the involved levels have been taken into account, if possible. For the 94 levels with known hyperfine constants the accuracy of energy values is better than 0.01 cm-1. For 34 levels the magnetic dipole hyperfine constants A have been determined from FT spectra as part of this work. For four of these 34 levels even electric quadrupole hyperfine constants B could be estimated. For levels, which have experimentally unknown hyperfine constants and which are connected only by lines not found in the FT spectra but taken from literature, the uncertainties of energy values are about a factor of 10 higher. A list of all revised level energies together with a compilation of hyperfine structure data is given as well as a list of all lines used.

Novel latch for adiabatic quantum-flux-parametron logic

DOE Office of Scientific and Technical Information (OSTI.GOV)

Takeuchi, Naoki, E-mail: takeuchi-naoki-kx@ynu.jp; Yamanashi, Yuki; Yoshikawa, Nobuyuki

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)

The ionizing effect of low-energy cosmic rays from a class II object on its protoplanetary disc

NASA Astrophysics Data System (ADS)

Rodgers-Lee, D.; Taylor, A. M.; Ray, T. P.; Downes, T. P.

2017-11-01

We investigate the ionizing effect of low-energy cosmic rays (CRs) from a young star on its protoplanetary disc (PPD). We consider specifically the effect of ∼3 GeV protons injected at the inner edge of the PPD. An increase in the ionization fraction as a result of these CRs could allow the magnetorotational instability to operate in otherwise magnetically dead regions of the disc. For the typical values assumed we find an ionization rate of ζCR ∼ 10-17 s-1 at 1 au. The transport equation is solved by treating the propagation of the CRs as diffusive. We find for increasing diffusion coefficients the CRs penetrate further in the PPD, while varying the mass density profile of the disc is found to have little effect. We investigate the effect of an energy spectrum of CRs. The influence of a disc wind is examined by including an advective term. For advective wind speeds between 1 and 100 km s-1 diffusion dominates at all radii considered here (out to 10 au) for reasonable diffusion coefficients. Overall, we find that low-energy CRs can significantly ionize the mid-plane of PPDs out to ∼1 au. By increasing the luminosity or energy of the CRs, within plausible limits, their radial influence could increase to ∼2 au at the mid-plane but it remains challenging to significantly ionize the mid-plane further out.

On the adiabatic limit of Hadamard states

NASA Astrophysics Data System (ADS)

Drago, Nicolò; Gérard, Christian

2017-08-01

We consider the adiabatic limit of Hadamard states for free quantum Klein-Gordon fields, when the background metric and the field mass are slowly varied from their initial to final values. If the Klein-Gordon field stays massive, we prove that the adiabatic limit of the initial vacuum state is the (final) vacuum state, by extending to the symplectic framework the adiabatic theorem of Avron-Seiler-Yaffe. In cases when only the field mass is varied, using an abstract version of the mode decomposition method we can also consider the case when the initial or final mass vanishes, and the initial state is either a thermal state or a more general Hadamard state.

Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics

NASA Astrophysics Data System (ADS)

Tao, Xuecheng; Shushkov, Philip; Miller, Thomas F.

2018-03-01

We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is introduced such that Boltzmann sampling of the isomorphic Hamiltonian with classical nuclear degrees of freedom yields the exact quantum Boltzmann distribution for the original physical system. In the limit of a single electronic energy level, the isomorphic Hamiltonian reduces to the familiar cases of either ring polymer molecular dynamics (RPMD) or centroid molecular dynamics Hamiltonians, depending on the implementation. An advantage of the isomorphic Hamiltonian is that it can easily be combined with existing mixed quantum-classical dynamics methods, such as surface hopping or Ehrenfest dynamics, to enable the simulation of electronically non-adiabatic processes with nuclear quantum effects. We present numerical applications of the isomorphic Hamiltonian to model two- and three-level systems, with encouraging results that include improvement upon a previously reported combination of RPMD with surface hopping in the deep-tunneling regime.

Use of relativistic rise in ionization chambers for measurement of high energy heavy nuclei

NASA Technical Reports Server (NTRS)

Barthelmy, S. D.; Israel, M. H.; Klarmann, J.; Vogel, J. S.

1983-01-01

A balloon-borne instrument has been constructed to measure the energy spectra of cosmic-ray heavy nuclei in the range of about 0.3 to about 100 GeV/amu. It makes use of the relativistic rise portion of the Bethe-Bloch curve in ionization chambers for energy determination in the 10- to 100-GeV/amu interval. The instrument consists of six layers of dual-gap ionization chambers for energy determination above 10 GeV/amu. Charge is determined with a NE114 scintillator and a Pilot 425 plastic Cerenkov counter. A CO2 gas Cerenkov detector (1 atm; threshold of 30 GeV/amu) calibrates the ion chambers in the relativistic rise region. The main emphasis of the instrument is the determination of the change of the ratio of Iron (26) to the Iron secondaries (21-25) in the energy range of 10 to 100 GeV/amu. Preliminary data from a balloon flight in the fall of 1982 from Palestine, TX is presented.

Low energy electron-impact ionization of hydrogen atom for coplanar equal-energy-sharing kinematics in Debye plasmas

NASA Astrophysics Data System (ADS)

Li, Jun; Zhang, Song Bin; Ye, Bang Jiao; Wang, Jian Guo; Janev, R. K.

2016-12-01

Low energy electron-impact ionization of hydrogen atom in Debye plasmas has been investigated by employing the exterior complex scaling method. The interactions between the charged particles in the plasma have been represented by Debye-Hückel potentials. Triple differential cross sections (TDCS) in the coplanar equal-energy-sharing geometry at an incident energy of 15.6 eV for different screening lengths are reported. As the screening strength increases, TDCS change significantly. The evolutions of dominant typical peak structures of the TDCS are studied in detail for different screening lengths and for different coplanar equal-energy-sharing geometries.

Low-energy electron scattering from atomic hydrogen. I. Ionization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Childers, J.G.; James, K.E. Jr.; Bray, Igor

2004-02-01

Absolute doubly differential cross sections for the ionization of atomic hydrogen by electron impact have been measured at energies ranging from near threshold to intermediate values. The measurements are normalized to the accurate differential cross section for the electron-impact excitation of the H 1 {sup 2}S{yields}2 {sup 2}S+2 {sup 2}P transition. These measurements were made possible through the use of a moveable target source which enables the collection of hydrogen energy loss spectra free of all backgrounds. The measurements cover the incident electron energy range of 14.6-40 eV and scattering angles from 12 deg. to 127 deg., and are inmore » very good agreement with the results of the latest theoretical models--the convergent close-coupling model and the exterior complex scaling model.« less

Charge transfer collisions of Si^3+ with H at low energies

NASA Astrophysics Data System (ADS)

Joseph, D. C.; Gu, J. P.; Saha, B. C.

2009-11-01

Charge transfer of positively charged ions with atomic hydrogen is important not only in magnetically confined plasmas between impurity ions and H atoms from the chamber walls influences the overall ionization balance and effects the plasma cooling but also in astrophysics, where it plays a key role in determining the properties of the observed gas. It also provides a recombination mechanism for multiply charged ions in X-ray ionized astronomical environments. We report an investigation using the molecular-orbital close-coupling (MOCC) method, both quantum mechanically and semi-classically, in the adiabatic representation. Ab initio adiabatic potentials and coupling matrix elements--radial and angular--are calculated using the MRD-CI method. Comparison of our results with other theoretical as well as experimental findings will be discussed.

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.

Electronic energy transfer through non-adiabatic vibrational-electronic resonance. II. 1D spectra for a dimer.

PubMed

Tiwari, Vivek; Jonas, David M

2018-02-28

Vibrational-electronic resonance in photosynthetic pigment-protein complexes invalidates Förster's adiabatic framework for interpreting spectra and energy transfer, thus complicating determination of how the surrounding protein affects pigment properties. This paper considers the combined effects of vibrational-electronic resonance and inhomogeneous variations in the electronic excitation energies of pigments at different sites on absorption, emission, circular dichroism, and hole-burning spectra for a non-degenerate homodimer. The non-degenerate homodimer has identical pigments in different sites that generate differences in electronic energies, with parameters loosely based on bacteriochlorophyll a pigments in the Fenna-Matthews-Olson antenna protein. To explain the intensity borrowing, the excited state vibrational-electronic eigenvectors are discussed in terms of the vibrational basis localized on the individual pigments, as well as the correlated/anti-correlated vibrational basis delocalized over both pigments. Compared to those in the isolated pigment, vibrational satellites for the correlated vibration have the same frequency and precisely a factor of 2 intensity reduction through vibrational delocalization in both absorption and emission. Vibrational satellites for anti-correlated vibrations have their relaxed emission intensity reduced by over a factor 2 through vibrational and excitonic delocalization. In absorption, anti-correlated vibrational satellites borrow excitonic intensity but can be broadened away by the combination of vibronic resonance and site inhomogeneity; in parallel, their vibronically resonant excitonic partners are also broadened away. These considerations are consistent with photosynthetic antenna hole-burning spectra, where sharp vibrational and excitonic satellites are absent. Vibrational-excitonic resonance barely alters the inhomogeneously broadened linear absorption, emission, and circular dichroism spectra from those for a

Electronic energy transfer through non-adiabatic vibrational-electronic resonance. II. 1D spectra for a dimer

NASA Astrophysics Data System (ADS)

Tiwari, Vivek; Jonas, David M.

2018-02-01

Vibrational-electronic resonance in photosynthetic pigment-protein complexes invalidates Förster's adiabatic framework for interpreting spectra and energy transfer, thus complicating determination of how the surrounding protein affects pigment properties. This paper considers the combined effects of vibrational-electronic resonance and inhomogeneous variations in the electronic excitation energies of pigments at different sites on absorption, emission, circular dichroism, and hole-burning spectra for a non-degenerate homodimer. The non-degenerate homodimer has identical pigments in different sites that generate differences in electronic energies, with parameters loosely based on bacteriochlorophyll a pigments in the Fenna-Matthews-Olson antenna protein. To explain the intensity borrowing, the excited state vibrational-electronic eigenvectors are discussed in terms of the vibrational basis localized on the individual pigments, as well as the correlated/anti-correlated vibrational basis delocalized over both pigments. Compared to those in the isolated pigment, vibrational satellites for the correlated vibration have the same frequency and precisely a factor of 2 intensity reduction through vibrational delocalization in both absorption and emission. Vibrational satellites for anti-correlated vibrations have their relaxed emission intensity reduced by over a factor 2 through vibrational and excitonic delocalization. In absorption, anti-correlated vibrational satellites borrow excitonic intensity but can be broadened away by the combination of vibronic resonance and site inhomogeneity; in parallel, their vibronically resonant excitonic partners are also broadened away. These considerations are consistent with photosynthetic antenna hole-burning spectra, where sharp vibrational and excitonic satellites are absent. Vibrational-excitonic resonance barely alters the inhomogeneously broadened linear absorption, emission, and circular dichroism spectra from those for a

A highly sensitive electron spectrometer for crossed-beam collisional ionization: A retarding-type magnetic bottle analyzer and its application to collision-energy resolved Penning ionization electron spectroscopy

NASA Astrophysics Data System (ADS)

Yamakita, Yoshihiro; Tanaka, Hideyasu; Maruyama, Ryo; Yamakado, Hideo; Misaizu, Fuminori; Ohno, Koichi

2000-08-01

A highly sensitive electron energy analyzer which utilizes a "magnetic bottle" combined with a retarding electrostatic field has been developed for Penning ionization electron spectroscopy. A beam of metastable rare-gas atoms is crossed with a continuous supersonic sample beam in the source region of the analyzer. The emitted electrons are collected by an inhomogeneous magnetic field (the magnetic bottle effect) with a high efficiency of nearly 4π solid angle, which is more than 103 times higher than that of a conventional hemispherical analyzer. The kinetic energy of electrons is analyzed by scanning the retarding field in a flight tube of the analyzer in the presence of a weak magnetic field. The velocity of the metastable atoms can also be resolved by a time-of-flight method in the present instrument. Examples of Penning ionization electron energy spectra as a function of collision energy are presented for Ar and N2 with metastable He*(2 3S) atoms. This instrument has opened the possibility for extensive studies of Penning ionization electron spectroscopy for low-density species, such as clusters, ions, electronically excited species, unstable or transient species, and large molecules with low volatility.

Differential cross sections for the electron impact ionization of Ar (3 p) atoms for equal energy final state electrons

NASA Astrophysics Data System (ADS)

Purohit, Ghanshyam; Singh, Prithvi

2017-06-01

The electron-impact ionization of inert gases for asymmetric final state energy sharing conditions has been studied in detail. However, there have been relatively few studies examining equal energy final state electrons. We report in this communication the results of triple differential cross sections (TDCSs) for electron impact ionization of Ar (3 p) for equal energy sharing of the outgoing electrons. We calculate TDCS in the modified distorted wave Born approximation (DWBA) formalism including post collision interaction (PCI) and polarization potential. We compare the results of our calculation with available measurements [Phys. Rev. A 87, 022712 (2013)]. We study the effect of PCI, target polarization on the trends of TDCS for the single ionization of Ar (3 p) targets.

Adiabatic burst evaporation from bicontinuous nanoporous membranes

PubMed Central

Ichilmann, Sachar; Rücker, Kerstin; Haase, Markus; Enke, Dirk

2015-01-01

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 107 μm3 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. PMID:25926406

VizieR Online Data Catalog: Energy levels of ionized vanadium (V II) (Saloman+, 2017)

NASA Astrophysics Data System (ADS)

Saloman, E. B.; Kramida, A.

2017-09-01

The energy levels, observed spectral lines, and transition probabilities of singly ionized vanadium, V II, have been compiled. The experimentally derived energy levels belong to the configurations 3d4, 3d3ns (n=4,5,6), 3d3np, and 3d3nd (n=4,5), 3d34f, 3d24s2, and 3d24s4p. Also included are values for some forbidden lines that may be of interest to the astrophysical community. Experimental Lande g-factors and leading percentages for the levels are included when available, as well as Ritz wavelengths calculated from the energy levels. Wavelengths and transition probabilities are reported for 3568 and 1896 transitions, respectively. From the list of observed wavelengths, 407 energy levels are determined. The observed intensities, normalized to a common scale, are provided. From the newly optimized energy levels, a revised value for the ionization energy is derived, 118,030(60)cm-1, corresponding to 14.634(7)eV. This is 130cm-1 higher than the previously recommended value from Iglesias+ (1988, Publ. Inst. Opt. Madrid 47 1). (3 data files).

Adiabatic quantum computation

NASA Astrophysics Data System (ADS)

Albash, Tameem; Lidar, Daniel A.

2018-01-01

Adiabatic quantum computing (AQC) started as an approach to solving optimization problems and has evolved into an important universal alternative to the standard circuit model of quantum computing, with deep connections to both classical and quantum complexity theory and condensed matter physics. This review gives an account of the major theoretical developments in the field, while focusing on the closed-system setting. The review is organized around a series of topics that are essential to an understanding of the underlying principles of AQC, its algorithmic accomplishments and limitations, and its scope in the more general setting of computational complexity theory. Several variants are presented of the adiabatic theorem, the cornerstone of AQC, and examples are given of explicit AQC algorithms that exhibit a quantum speedup. An overview of several proofs of the universality of AQC and related Hamiltonian quantum complexity theory is given. Considerable space is devoted to stoquastic AQC, the setting of most AQC work to date, where obstructions to success and their possible resolutions are discussed.

Influence of renormalization shielding on the electron-impact ionization process in dense partially ionized plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Mi-Young; Yoon, Jung-Sik; Jung, Young-Dae, E-mail: ydjung@hanyang.ac.kr

2015-04-15

The renormalization shielding effects on the electron-impact ionization of hydrogen atom are investigated in dense partially ionized plasmas. The effective projectile-target interaction Hamiltonian and the semiclassical trajectory method are employed to obtain the transition amplitude as well as the ionization probability as functions of the impact parameter, the collision energy, and the renormalization parameter. It is found that the renormalization shielding effect suppresses the transition amplitude for the electron-impact ionization process in dense partially ionized plasmas. It is also found that the renormalization effect suppresses the differential ionization cross section in the peak impact parameter region. In addition, it ismore » found that the influence of renormalization shielding on the ionization cross section decreases with an increase of the relative collision energy. The variations of the renormalization shielding effects on the electron-impact ionization cross section are also discussed.« less

Recent developments in trapping and manipulation of atoms with adiabatic potentials

NASA Astrophysics Data System (ADS)

Garraway, Barry M.; Perrin, Hélène

2016-09-01

A combination of static and oscillating magnetic fields can be used to ‘dress’ atoms with radio-frequency (RF), or microwave, radiation. The spatial variation of these fields can be used to create an enormous variety of traps for ultra-cold atoms and quantum gases. This article reviews the type and character of these adiabatic traps and the applications which include atom interferometry and the study of low-dimensional quantum systems. We introduce the main concepts of magnetic traps leading to adiabatic dressed traps. The concept of adiabaticity is discussed in the context of the Landau-Zener model. The first bubble trap experiment is reviewed together with the method used for loading it. Experiments based on atom chips show the production of double wells and ring traps. Dressed atom traps can be evaporatively cooled with an additional RF field, and a weak RF field can be used to probe the spectroscopy of the adiabatic potentials. Several approaches to ring traps formed from adiabatic potentials are discussed, including those based on atom chips, time-averaged adiabatic potentials and induction methods. Several proposals for adiabatic lattices with dressed atoms are also reviewed.

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

Stimulated Raman adiabatic passage in a three-level superconducting circuit.

PubMed

Kumar, K S; Vepsäläinen, A; Danilin, S; Paraoanu, G S

2016-02-23

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.

The Pfi-Zeke Spectroscopy Study of HfS+ and the Ionization Energy of HfS

NASA Astrophysics Data System (ADS)

Antonov, I. O.; Barker, B. J.; Heaven, M. C.

2011-06-01

Spectroscopic data for the ground and low-lying states HfS+ have been obtained using the technique of pulse field ionization - zero electron kinetic energy (PFI-ZEKE) spectroscopy. PFI-ZEKE spectra were recorded for the levels X2Σ+ (v=0-18), 2Δ5/2 (v=0-8) and 2Δ3/2 (v=0-3). Assignments of the electronically excited states of HfS+ are based on CCSD(T) and DFT calculations with SDB-aug-cc-pVTZ basis set. Rotationally resolved spectra were recorded for the X2Σ+ (v=0) state using single rotational line excitation of the intermediate state. The ionization energy for HfS, term energies and molecular constants for the ground and low-lying states of HfS+ will be reported.

Three-Dimensional Structure and Energy Balance of a Coronal Mass Ejection

NASA Technical Reports Server (NTRS)

Lee, J.-Y.; Raymond, J. C.; Ko, Y.-K.; Kim, K.-S.

2009-01-01

UVCS observed Doppler-shifted material of a partial halo coronal mass ejection (CME) on 2001 December 13. The observed ratio of [O VJ/O V] is a reliable density diagnostic important for assessing the state of the plasma. Earlier UVCS observations of CMEs found evidence that the ejected plasma is heated long after the eruption. This paper investigated the heating rates, which represent a significant fraction of the CME energy budget. The parameterized heating and radiative and adiabatic cooling have been used to evaluate the temperature evolution of the CME material with a time-dependent ionization state model. Continuous heating is required to match the UVCS observations. To match the O VI bright knots, a higher heating rate is required such that the heating energy is greater than the kinetic energy.

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.

Ionization equilibrium and radiative energy loss rates for C, N, and O ions in low-density plasmas

NASA Technical Reports Server (NTRS)

Jacobs, V. L.; Davis, J.; Rogerson, J. E.; Blaha, M.

1978-01-01

The results of calculations of the ionization equilibrium and radiative energy loss rates for C, N and O ions in low-density plasmas are presented for electron temperatures in the range 10,000-10,000,000 K. The ionization structure is determined by using the steady-state corona model, in which electron impact ionization from the ground states is balanced by direct radiative and dielectronic recombination. With an improved theory, detailed calculations are carried out for the dielectronic recombination rates in which account is taken of all radiative and autoionization processes involving a single-electron electric-dipole transition of the recombining ion. The radiative energy loss processes considered are electron-impact excitation of resonance line emission, direct radiative recombination, dielectronic recombination, and electron-ion bremsstrahlung. For all three elements, resonance line emission resulting from 2s-2p transitions produces a broad maximum in the energy loss rate near 100,000 K.

Hardness assurance for proton direct ionization-induced SEEs using a high-energy proton beam

DOE PAGES

Dodds, Nathaniel Anson; Schwank, James R.; Shaneyfelt, Marty R.; ...

2014-11-06

The low-energy proton energy spectra of all shielded space environments have the same shape. This shape is easily reproduced in the laboratory by degrading a high-energy proton beam, producing a high-fidelity test environment. We use this test environment to dramatically simplify rate prediction for proton direct ionization effects, allowing the work to be done at high-energy proton facilities, on encapsulated parts, without knowledge of the IC design, and with little or no computer simulations required. Proton direct ionization (PDI) is predicted to significantly contribute to the total error rate under the conditions investigated. Scaling effects are discussed using data frommore » 65-nm, 45-nm, and 32-nm SOI SRAMs. These data also show that grazing-angle protons will dominate the PDI-induced error rate due to their higher effective LET, so PDI hardness assurance methods must account for angular effects to be conservative. As a result, we show that this angular dependence can be exploited to quickly assess whether an IC is susceptible to PDI.« less

Power-to-heat in adiabatic compressed air energy storage power plants for cost reduction and increased flexibility

NASA Astrophysics Data System (ADS)

Dreißigacker, Volker

2018-04-01

The development of new technologies for large-scale electricity storage is a key element in future flexible electricity transmission systems. Electricity storage in adiabatic compressed air energy storage (A-CAES) power plants offers the prospect of making a substantial contribution to reach this goal. This concept allows efficient, local zero-emission electricity storage on the basis of compressed air in underground caverns. The compression and expansion of air in turbomachinery help to balance power generation peaks that are not demand-driven on the one hand and consumption-induced load peaks on the other. For further improvements in cost efficiencies and flexibility, system modifications are necessary. Therefore, a novel concept regarding the integration of an electrical heating component is investigated. This modification allows increased power plant flexibilities and decreasing component sizes due to the generated high temperature heat with simultaneously decreasing total round trip efficiencies. For an exemplarily A-CAES case simulation studies regarding the electrical heating power and thermal energy storage sizes were conducted to identify the potentials in cost reduction of the central power plant components and the loss in round trip efficiency.

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

Relativistic runaway ionization fronts.

PubMed

Luque, A

2014-01-31

We investigate the first example of self-consistent impact ionization fronts propagating at relativistic speeds and involving interacting, high-energy electrons. These fronts, which we name relativistic runaway ionization fronts, show remarkable features such as a bulk speed within less than one percent of the speed of light and the stochastic selection of high-energy electrons for further acceleration, which leads to a power-law distribution of particle energies. A simplified model explains this selection in terms of the overrun of Coulomb-scattered electrons. Appearing as the electromagnetic interaction between electrons saturates the exponential growth of a relativistic runaway electron avalanche, relativistic runaway ionization fronts may occur in conjunction with terrestrial gamma-ray flashes and thus explain recent observations of long, power-law tails in the terrestrial gamma-ray flash energy spectrum.

Radiation and ionization energy loss simulation for the GDH sum rule experiment in Hall-A at Jefferson Lab

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, Xin -Hu; Ye, Yun -Xiu; Chen, Jian -Ping

2015-07-17

The radiation and ionization energy loss are presented for single arm Monte Carlo simulation for the GDH sum rule experiment in Hall-A at Jefferson Lab. Radiation and ionization energy loss are discussed formore » $$^{12}C$$ elastic scattering simulation. The relative momentum ratio $$\\frac{\\Delta p}{p}$$ and $$^{12}C$$ elastic cross section are compared without and with radiation energy loss and a reasonable shape is obtained by the simulation. The total energy loss distribution is obtained, showing a Landau shape for $$^{12}C$$ elastic scattering. This simulation work will give good support for radiation correction analysis of the GDH sum rule experiment.« less

Moment distributions of clusters and molecules in the adiabatic rotor model

NASA Astrophysics Data System (ADS)

Ballentine, G. E.; Bertsch, G. F.; Onishi, N.; Yabana, K.

2008-01-01

We present a Fortran program to compute the distribution of dipole moments of free particles for use in analyzing molecular beams experiments that measure moments by deflection in an inhomogeneous field. The theory is the same for magnetic and electric dipole moments, and is based on a thermal ensemble of classical particles that are free to rotate and that have moment vectors aligned along a principal axis of rotation. The theory has two parameters, the ratio of the magnetic (or electric) dipole energy to the thermal energy, and the ratio of moments of inertia of the rotor. Program summaryProgram title:AdiabaticRotor Catalogue identifier:ADZO_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZO_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.:479 No. of bytes in distributed program, including test data, etc.:4853 Distribution format:tar.gz Programming language:Fortran 90 Computer:Pentium-IV, Macintosh Power PC G4 Operating system:Linux, Mac OS X RAM:600 Kbytes Word size:64 bits Classification:2.3 Nature of problem:The system considered is a thermal ensemble of rotors having a magnetic or electric moment aligned along one of the principal axes. The ensemble is placed in an external field which is turned on adiabatically. The problem is to find the distribution of moments in the presence of the external field. Solution method:There are three adiabatic invariants. The only nontrivial one is the action associated with the polar angle of the rotor axis with respect to external field. It is found by Newton's method. Running time:3 min on a 3 GHz Pentium IV processor.

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.

Coupled-Sturmian and perturbative treatments of electron transfer and ionization in high-energy p-He+ collisions

NASA Astrophysics Data System (ADS)

Winter, Thomas G.; Alston, Steven G.

1992-02-01

Cross sections have been determined for electron transfer and ionization in collisions between protons and He+ ions at proton energies from several hundred kilo-electron-volts to 2 MeV. A coupled-Sturmian approach is taken, extending the work of Winter [Phys. Rev. A 35, 3799 (1987)] and Stodden et al. [Phys. Rev. A 41, 1281 (1990)] to high energies where perturbative approaches are expected to be valid. An explicit connection is made with the first-order Born approximation for ionization and the impulse version of the distorted, strong-potential Born approximation for electron transfer. The capture cross section is shown to be affected by the presence of target basis functions of positive energy near v2/2, corresponding to the Thomas mechanism.

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

Probing coherence aspects of adiabatic quantum computation and control.

PubMed

Goswami, Debabrata

2007-09-28

Quantum interference between multiple excitation pathways can be used to cancel the couplings to the unwanted, nonradiative channels resulting in robustly controlling decoherence through adiabatic coherent control approaches. We propose a useful quantification of the two-level character in a multilevel system by considering the evolution of the coherent character in the quantum system as represented by the off-diagonal density matrix elements, which switches from real to imaginary as the excitation process changes from being resonant to completely adiabatic. Such counterintuitive results can be explained in terms of continuous population exchange in comparison to no population exchange under the adiabatic condition.

Reprint of: Ionization probabilities of Ne, Ar, Kr, and Xe by proton impact for different initial states and impact energies

NASA Astrophysics Data System (ADS)

Montanari, C. C.; Miraglia, J. E.

2018-01-01

In this contribution we present ab initio results for ionization total cross sections, probabilities at zero impact parameter, and impact parameter moments of order +1 and -1 of Ne, Ar, Kr, and Xe by proton impact in an extended energy range from 100 keV up to 10 MeV. The calculations were performed by using the continuum distorted wave eikonal initial state approximation (CDW-EIS) for energies up to 1 MeV, and using the first Born approximation for larger energies. The convergence of the CDW-EIS to the first Born above 1 MeV is clear in the present results. Our inner-shell ionization cross sections are compared with the available experimental data and with the ECPSSR results. We also include in this contribution the values of the ionization probabilities at the origin, and the impact parameter dependence. These values have been employed in multiple ionization calculations showing very good description of the experimental data. Tables of the ionization probabilities are presented, disaggregated for the different initial bound states, considering all the shells for Ne and Ar, the M-N shells of Kr and the N-O shells of Xe.

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.

Predicting the effect of relaxation during frequency-selective adiabatic pulses

NASA Astrophysics Data System (ADS)

Pfaff, Annalise R.; McKee, Cailyn E.; Woelk, Klaus

2017-11-01

Adiabatic half and full passages are invaluable for achieving uniform, B1-insensitive excitation or inversion of macroscopic magnetization across a well-defined range of NMR frequencies. To accomplish narrow frequency ranges with adiabatic pulses (<100 Hz), long pulse durations at low RF power levels are necessary, and relaxation during these pulses may no longer be negligible. A numerical, discrete recursive combination of the Bloch equations for longitudinal and transverse relaxation with the optimized equation for adiabatic angular motion of magnetization is used to calculate the trajectory of magnetization including its relaxation during adiabatic hyperbolic secant pulses. The agreement of computer-calculated data with experimental results demonstrates that, in non-viscous, small-molecule fluids, it is possible to model magnetization and relaxation by considering standard T1 and T2 relaxation in the traditional rotating frame. The proposed model is aimed at performance optimizations of applications in which these pulses are employed. It differs from previous reports which focused on short high-power adiabatic pulses and relaxation that is governed by dipole-dipole interactions, cross polarization, or chemical exchange.

Instantaneous charge state of uranium projectiles in fully ionized plasmas from energy loss experiments

NASA Astrophysics Data System (ADS)

Morales, Roberto; Barriga-Carrasco, Manuel D.; Casas, David

2017-04-01

The instantaneous charge state of uranium ions traveling through a fully ionized hydrogen plasma has been theoretically studied and compared with one of the first energy loss experiments in plasmas, carried out at GSI-Darmstadt by Hoffmann et al. in the 1990s. For this purpose, two different methods to estimate the instantaneous charge state of the projectile have been employed: (1) rate equations using ionization and recombination cross sections and (2) equilibrium charge state formulas for plasmas. Also, the equilibrium charge state has been obtained using these ionization and recombination cross sections and compared with the former equilibrium formulas. The equilibrium charge state of projectiles in plasmas is not always reached, and it depends mainly on the projectile velocity and the plasma density. Therefore, a non-equilibrium or an instantaneous description of the projectile charge is necessary. The charge state of projectile ions cannot be measured, except after exiting the target, and experimental data remain very scarce. Thus, the validity of our charge state model is checked by comparing the theoretical predictions with an energy loss experiment, as the energy loss has a generally quadratic dependence on the projectile charge state. The dielectric formalism has been used to calculate the plasma stopping power including the Brandt-Kitagawa (BK) model to describe the charge distribution of the projectile. In this charge distribution, the instantaneous number of bound electrons instead of the equilibrium number has been taken into account. Comparing our theoretical predictions with experiments, it is shown the necessity of including the instantaneous charge state and the BK charge distribution for a correct energy loss estimation. The results also show that the initial charge state has a strong influence in order to estimate the energy loss of the uranium ions.

Adiabatic density perturbations and matter generation from the minimal supersymmetric standard model.

PubMed

Enqvist, Kari; Kasuya, Shinta; Mazumdar, Anupam

2003-03-07

We propose that the inflaton is coupled to ordinary matter only gravitationally and that it decays into a completely hidden sector. In this scenario both baryonic and dark matter originate from the decay of a flat direction of the minimal supersymmetric standard model, which is shown to generate the desired adiabatic perturbation spectrum via the curvaton mechanism. The requirement that the energy density along the flat direction dominates over the inflaton decay products fixes the flat direction almost uniquely. The present residual energy density in the hidden sector is typically shown to be small.

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. Copyright © 2016 Elsevier Inc. All rights reserved.

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

Lattice design and expected performance of the Muon Ionization Cooling Experiment demonstration of ionization cooling

NASA Astrophysics Data System (ADS)

Bogomilov, M.; Tsenov, R.; Vankova-Kirilova, G.; Song, Y.; Tang, J.; Li, Z.; Bertoni, R.; Bonesini, M.; Chignoli, F.; Mazza, R.; Palladino, V.; de Bari, A.; Cecchet, G.; Orestano, D.; Tortora, L.; Kuno, Y.; Ishimoto, S.; Filthaut, F.; Jokovic, D.; Maletic, D.; Savic, M.; Hansen, O. M.; Ramberger, S.; Vretenar, M.; Asfandiyarov, R.; Blondel, A.; Drielsma, F.; Karadzhov, Y.; Charnley, G.; Collomb, N.; Dumbell, K.; Gallagher, A.; Grant, A.; Griffiths, S.; Hartnett, T.; Martlew, B.; Moss, A.; Muir, A.; Mullacrane, I.; Oates, A.; Owens, P.; Stokes, G.; Warburton, P.; White, C.; Adams, D.; Anderson, R. J.; Barclay, P.; Bayliss, V.; Boehm, J.; Bradshaw, T. W.; Courthold, M.; Francis, V.; Fry, L.; Hayler, T.; Hills, M.; Lintern, A.; Macwaters, C.; Nichols, A.; Preece, R.; Ricciardi, S.; Rogers, C.; Stanley, T.; Tarrant, J.; Tucker, M.; Wilson, A.; Watson, S.; Bayes, R.; Nugent, J. C.; Soler, F. J. P.; Gamet, R.; Barber, G.; Blackmore, V. J.; Colling, D.; Dobbs, A.; Dornan, P.; Hunt, C.; Kurup, A.; Lagrange, J.-B.; Long, K.; Martyniak, J.; Middleton, S.; Pasternak, J.; Uchida, M. A.; Cobb, J. H.; Lau, W.; Booth, C. N.; Hodgson, P.; Langlands, J.; Overton, E.; Robinson, M.; Smith, P. J.; Wilbur, S.; Dick, A. J.; Ronald, K.; Whyte, C. G.; Young, A. R.; Boyd, S.; Franchini, P.; Greis, J. R.; Pidcott, C.; Taylor, I.; Gardener, R. B. S.; Kyberd, P.; Nebrensky, J. J.; Palmer, M.; Witte, H.; Bross, A. D.; Bowring, D.; Liu, A.; Neuffer, D.; Popovic, M.; Rubinov, P.; DeMello, A.; Gourlay, S.; Li, D.; Prestemon, S.; Virostek, S.; Freemire, B.; Hanlet, P.; Kaplan, D. M.; Mohayai, T. A.; Rajaram, D.; Snopok, P.; Suezaki, V.; Torun, Y.; Onel, Y.; Cremaldi, L. M.; Sanders, D. A.; Summers, D. J.; Hanson, G. G.; Heidt, C.; MICE Collaboration

2017-06-01

Muon beams of low emittance provide the basis for the intense, well-characterized neutrino beams necessary to elucidate the physics of flavor at a neutrino factory and to provide lepton-antilepton collisions at energies of up to several TeV at a muon collider. The international Muon Ionization Cooling Experiment (MICE) aims to demonstrate ionization cooling, the technique by which it is proposed to reduce the phase-space volume occupied by the muon beam at such facilities. In an ionization-cooling channel, the muon beam passes through a material in which it loses energy. The energy lost is then replaced using rf cavities. The combined effect of energy loss and reacceleration is to reduce the transverse emittance of the beam (transverse cooling). A major revision of the scope of the project was carried out over the summer of 2014. The revised experiment can deliver a demonstration of ionization cooling. The design of the cooling demonstration experiment will be described together with its predicted cooling performance.

Critically Evaluated Energy Levels, Spectral Lines, Transition Probabilities, and Intensities of Singly Ionized Vanadium (V II)

NASA Astrophysics Data System (ADS)

Saloman, Edward B.; Kramida, Alexander

2017-08-01

The energy levels, observed spectral lines, and transition probabilities of singly ionized vanadium, V II, have been compiled. The experimentally derived energy levels belong to the configurations 3d 4, 3d 3 ns (n = 4, 5, 6), 3d 3 np, and 3d 3 nd (n = 4, 5), 3d 34f, 3d 24s 2, and 3d 24s4p. Also included are values for some forbidden lines that may be of interest to the astrophysical community. Experimental Landé g-factors and leading percentages for the levels are included when available, as well as Ritz wavelengths calculated from the energy levels. Wavelengths and transition probabilities are reported for 3568 and 1896 transitions, respectively. From the list of observed wavelengths, 407 energy levels are determined. The observed intensities, normalized to a common scale, are provided. From the newly optimized energy levels, a revised value for the ionization energy is derived, 118,030(60) cm-1, corresponding to 14.634(7) eV. This is 130 cm-1 higher than the previously recommended value from Iglesias et al.

Floquet protocols of adiabatic state flips and reallocation of exceptional points

NASA Astrophysics Data System (ADS)

Halpern, Dashiell; Li, Huanan; Kottos, Tsampikos

2018-04-01

We introduce the notion of adiabatic state flip of a Floquet Hamiltonian associated with a non-Hermitian system that it is subjected to two driving schemes with clear separation of time scales. The fast (Floquet) modulation scheme is utilized to reallocate the exceptional points in the parameter space of the system and redefine the topological features of an adiabatic cyclic modulation associated with the slow driving scheme. Such topological reorganization can be used in order to control the adiabatic transport between two eigenmodes of the Floquet Hamiltonian. The proposed scheme provides a degree of reconfigurability of adiabatic state transfer which can find applications in system control in photonics and microwave domains.

The lowest ionization potentials of Al2

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Barnes, Leslie A.; Taylor, Peter R.

1988-01-01

Potential curves for the lowest two electronic states (X 2 sigma g + and A 2 pi u) of Al2(+) were computed using complete active space SCF/multireference CI wave functions and large Gaussian basis sets. The lowest observable vertical ionization potential (to Al2(+) X 2 sigma g +) of the Al2 X 3 pi u ground state is calculated to occur around 6.1 eV, in excellent agreement with the experimental range of 6.0 to 6.42 eV obtained in recent cluster ionization studies by Cox and co-workers. The second vertical ionization potential (to Al2(+) A 2 pi u) occurs near 6.4 eV, also within the experimental range. The adiabatic IP of 5.90 eV is in good agreement with the value of 5.8 to 6.1 eV deduced by Hanley and co-workers from the difference in thresholds between collision induced dissociation processes of Al3(+). The computed IP values are somewhat larger than those deduced from branching ratios in cluster fragmentation experiments by Jarrold and co-workers. The observation of an ionization threshold below 6.42 eV is shown to be incompatible with an Al2 ground electronic state assignment of 3 sigma g -, but the separation between the two lowest states of Al2 is so small that it is likely that both are populated in the experiments, so that this does not provide unambiguous support for the recent theoretical assignment of the ground state as 3 pi u.

The effect of low-energy electrons on the response of ion chambers to ionizing photon beams

NASA Astrophysics Data System (ADS)

La Russa, Daniel J.

Cavity ionization chambers are one of the most popular and widely used devices for quantifying ionizing photon beams. This popularity originates from the precision of these devices and the relative ease with which ionization measurements are converted to quantities of interest in therapeutic radiology or radiation protection, collectively referred to as radiation dosimetry. The formalisms used for these conversions, known as cavity theory, make several assumptions about the electron spectrum in the low-energy range resulting from the incident photon beam. These electrons often account for a significant fraction of the ion chamber response. An inadequate treatment of low-energy electrons can therefore significantly effect calculated quantities of interest. This thesis sets out to investigate the effect of low-energy electrons on (1) the use of Spencer-Attix cavity theory with 60Co beams; and (2) the standard temperature-pressure correction factor, P TP, used to relate the measured ionization to a set of reference temperature and pressure conditions for vented ion chambers. Problems with the PTP correction are shown to arise when used with kilovoltage x rays, where ionization measurements are due primarily to electrons that do not have enough energy to cross the cavity. A combination of measurements and Monte Carlo calculations using the EGSnrc Monte Carlo code demonstrate the breakdown of PTP in these situations when used with non-air-equivalent chambers. The extent of the breakdown is shown to depend on cavity size, energy of the incident photons, and the composition of the chamber. In the worst case, the standard P TP factor overcorrects the response of an aluminum chamber by ≈12% at an air density typical of Mexico City. The response of a more common graphite-walled chamber with similar dimensions at the same air density is undercorrected by ≈ 2%. The EGSnrc Monte Carlo code is also used to investigate Spencer-Attix cavity theory as it is used in the

On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

McKechnie, Scott; Booth, George H.; Cohen, Aron J.

The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density-functional theory (DFT) and wave function methods: Hartree-Fock theory (HF), second-order Møller-Plesset perturbation theory (MP2) and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionizationmore » energies obtained from total energy diff calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.« less

Demystifying Introductory Chemistry. Part 3: Ionization Energies, Electronegativity, Polar Bonds, and Partial Charges.

ERIC Educational Resources Information Center

Spencer, James; And Others

1996-01-01

Shows how ionization energies provide a convenient method for obtaining electronegativity values that is simpler than the conventional methods. Demonstrates how approximate atomic charges can be calculated for polar molecules and how this method of determining electronegativities may lead to deeper insights than are typically possible for the…

Low-energy electron elastic scattering and impact ionization with hydrogenlike helium in Debye plasmas

NASA Astrophysics Data System (ADS)

Li, Jun; Zhang, Song Bin; Ye, Bang Jiao; Wang, Jian Guo; Janev, R. K.

2017-09-01

Low-energy electron elastic scattering and impact ionization with hydrogenlike helium in Debye plasmas have been investigated by employing the exterior complex scaling method. The interactions between charged particles in the plasmas have been represented by Debye-Hückel potentials. The 1 s -1 s elastic collision strengths below the n =2 excitation threshold of He+ dominated by resonance structures are calculated for different screening lengths. As the screening strength increases, the resonance peaks studied [2(1,0) 2 +1Se,3Po,1De , and 2(0,1) 2 +1Po] exhibit blueshifts and then redshifts with a further increase of the screening strength, which results in dramatic changes of the collision strengths. It is found that these dynamic variation features of the resonances are related to the changes of energy levels of He+ in the screened potential and geometric configurations of resonances. Triple-differential-ionization cross sections in coplanar geometries at 6-Ry incident electron energy are also reported, significant changes are observed with varying screening length.

Adiabatic cooling processes in frustrated magnetic systems with pyrochlore structure

NASA Astrophysics Data System (ADS)

Jurčišinová, E.; Jurčišin, M.

2017-11-01

We investigate in detail the process of adiabatic cooling in the framework of the exactly solvable antiferromagnetic spin-1/2 Ising model in the presence of the external magnetic field on an approximate lattice with pyrochlore structure. The behavior of the entropy of the model is studied and exact values of the residual entropies of all ground states are found. The temperature variation of the system under adiabatic (de)magnetization is investigated and the central role of the macroscopically degenerated ground states in cooling processes is explicitly demonstrated. It is shown that the model parameter space of the studied geometrically frustrated system is divided into five disjunct regions with qualitatively different processes of the adiabatic cooling. The effectiveness of the adiabatic (de)magnetization cooling in the studied model is compared to the corresponding processes in paramagnetic salts. It is shown that the processes of the adiabatic cooling in the antiferromagnetic frustrated systems are much more effective especially in nonzero external magnetic fields. It means that the frustrated magnetic materials with pyrochlore structure can be considered as very promising refrigerants mainly in the situations with nonzero final values of the magnetic field.

Adiabatic cooling processes in frustrated magnetic systems with pyrochlore structure.

PubMed

Jurčišinová, E; Jurčišin, M

2017-11-01

We investigate in detail the process of adiabatic cooling in the framework of the exactly solvable antiferromagnetic spin-1/2 Ising model in the presence of the external magnetic field on an approximate lattice with pyrochlore structure. The behavior of the entropy of the model is studied and exact values of the residual entropies of all ground states are found. The temperature variation of the system under adiabatic (de)magnetization is investigated and the central role of the macroscopically degenerated ground states in cooling processes is explicitly demonstrated. It is shown that the model parameter space of the studied geometrically frustrated system is divided into five disjunct regions with qualitatively different processes of the adiabatic cooling. The effectiveness of the adiabatic (de)magnetization cooling in the studied model is compared to the corresponding processes in paramagnetic salts. It is shown that the processes of the adiabatic cooling in the antiferromagnetic frustrated systems are much more effective especially in nonzero external magnetic fields. It means that the frustrated magnetic materials with pyrochlore structure can be considered as very promising refrigerants mainly in the situations with nonzero final values of the magnetic field.

Exploration of the Dissociative Recombination following DNA ionization to DNA+ due to ionizing radiation

NASA Astrophysics Data System (ADS)

Strom, Richard A.; Zimmerly, Andrew T.; Andrianarijaona, Vola M.

2014-05-01

It is known that ionizing radiation generates low-energy secondary electrons, which may interact with the surrounding area, including biomolecules, such as triggering DNA single strand and double strand breaks as demonstrated by Sanche and coworkers (Radiat. Res. 157, 227(2002)). The bio-effects of low-energy electrons are currently a topic of high interest. Most of the studies are dedicated to dissociative electron attachments; however, the area is still mostly unexplored and still not well understood. We are computationally investigating the effect of ionizing radiation on DNA, such as its ionization to DNA+. More specifically, we are exploring the possibility of the dissociative recombination of the temporary DNA+ with one of the low-energy secondary electrons, produced by the ionizing radiation, to be another process of DNA strand breaks. Our preliminary results, which are performed with the binaries of ORCA, will be presented. Authors wish to give special thanks to Pacific Union College Student Senate in Angwin, California, for their financial support.

Experimental implementation of local adiabatic evolution algorithms by an NMR quantum information processor.

PubMed

Mitra, Avik; Ghosh, Arindam; Das, Ranabir; Patel, Apoorva; Kumar, Anil

2005-12-01

Quantum adiabatic algorithm is a method of solving computational problems by evolving the ground state of a slowly varying Hamiltonian. The technique uses evolution of the ground state of a slowly varying Hamiltonian to reach the required output state. In some cases, such as the adiabatic versions of Grover's search algorithm and Deutsch-Jozsa algorithm, applying the global adiabatic evolution yields a complexity similar to their classical algorithms. However, using the local adiabatic evolution, the algorithms given by J. Roland and N.J. Cerf for Grover's search [J. Roland, N.J. Cerf, Quantum search by local adiabatic evolution, Phys. Rev. A 65 (2002) 042308] and by Saurya Das, Randy Kobes, and Gabor Kunstatter for the Deutsch-Jozsa algorithm [S. Das, R. Kobes, G. Kunstatter, Adiabatic quantum computation and Deutsh's algorithm, Phys. Rev. A 65 (2002) 062301], yield a complexity of order N (where N=2(n) and n is the number of qubits). In this paper, we report the experimental implementation of these local adiabatic evolution algorithms on a 2-qubit quantum information processor, by Nuclear Magnetic Resonance.

Non-adiabatic behavior in the homolytic and heterolytic bond dissociation of protonated hydrazine: A guided ion beam and theoretical investigation

NASA Astrophysics Data System (ADS)

McNary, Christopher P.; Armentrout, P. B.

2017-09-01

Threshold collision-induced dissociation using a guided ion beam tandem mass spectrometer was performed on protonated hydrazine and its perdeuterated variant. The dominant dissociation pathways observed were endothermic homolytic and heterolytic cleavages of the N-N bond. The data were analyzed using a statistical model after accounting for internal and kinetic energy distributions, multiple collisions, and kinetic shifts to obtain 0 K bond dissociation energies. Comparison with literature thermochemistry demonstrates that both channels behave non-adiabatically. Heterolytic bond cleavage yields NH2+ + NH3 products, but the NH2+ fragment is in the spin-restricted excited 1A1 state and not in the spin-forbidden ground 3B1 state, whereas homolytic bond cleavage leads to dissociation to the NH3+ + NH2 product asymptote with NH2 in its excited 2A1 state rather than the energetically favored 2B1 state. The rationale for the non-adiabatic behavior observed in the homolytic bond cleavage is revealed by detailed theoretical calculations of the relevant potential energy surfaces and the relevant occupied valence molecular orbitals. These calculations suggest that the non-adiabatic behavior results from conservation of the σ and π character of the binding and lone pair electrons on the nitrogen atoms.

Quantum Adiabatic Brachistochrone

NASA Astrophysics Data System (ADS)

Rezakhani, A. T.; Kuo, W.-J.; Hamma, A.; Lidar, D. A.; Zanardi, P.

2009-08-01

We formulate a time-optimal approach to adiabatic quantum computation (AQC). A corresponding natural Riemannian metric is also derived, through which AQC can be understood as the problem of finding a geodesic on the manifold of control parameters. This geometrization of AQC is demonstrated through two examples, where we show that it leads to improved performance of AQC, and sheds light on the roles of entanglement and curvature of the control manifold in algorithmic performance.

Quantum adiabatic brachistochrone.

PubMed

Rezakhani, A T; Kuo, W-J; Hamma, A; Lidar, D A; Zanardi, P

2009-08-21

We formulate a time-optimal approach to adiabatic quantum computation (AQC). A corresponding natural Riemannian metric is also derived, through which AQC can be understood as the problem of finding a geodesic on the manifold of control parameters. This geometrization of AQC is demonstrated through two examples, where we show that it leads to improved performance of AQC, and sheds light on the roles of entanglement and curvature of the control manifold in algorithmic performance.

Modeling turbulent energy behavior and sudden viscous dissipation in compressing plasma turbulence

DOE PAGES

Davidovits, Seth; Fisch, Nathaniel J.

2017-12-21

Here, we present a simple model for the turbulent kinetic energy behavior of subsonic plasma turbulence undergoing isotropic three-dimensional compression, which may exist in various inertial confinement fusion experiments or astrophysical settings. The plasma viscosity depends on both the temperature and the ionization state, for which many possible scalings with compression are possible. For example, in an adiabatic compression the temperature scales as 1/L 2, with L the linear compression ratio, but if thermal energy loss mechanisms are accounted for, the temperature scaling may be weaker. As such, the viscosity has a wide range of net dependencies on the compression.more » The model presented here, with no parameter changes, agrees well with numerical simulations for a range of these dependencies. This model permits the prediction of the partition of injected energy between thermal and turbulent energy in a compressing plasma.« less

Modeling turbulent energy behavior and sudden viscous dissipation in compressing plasma turbulence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Davidovits, Seth; Fisch, Nathaniel J.

Here, we present a simple model for the turbulent kinetic energy behavior of subsonic plasma turbulence undergoing isotropic three-dimensional compression, which may exist in various inertial confinement fusion experiments or astrophysical settings. The plasma viscosity depends on both the temperature and the ionization state, for which many possible scalings with compression are possible. For example, in an adiabatic compression the temperature scales as 1/L 2, with L the linear compression ratio, but if thermal energy loss mechanisms are accounted for, the temperature scaling may be weaker. As such, the viscosity has a wide range of net dependencies on the compression.more » The model presented here, with no parameter changes, agrees well with numerical simulations for a range of these dependencies. This model permits the prediction of the partition of injected energy between thermal and turbulent energy in a compressing plasma.« less

Ab initio Study on Ionization Energies of 3-Amino-1-propanol

NASA Astrophysics Data System (ADS)

Wang, Ke-dong; Jia, Ying-bin; Lai, Zhen-jiang; Liu, Yu-fang

2011-06-01

Fourteen conformers of 3-amino-1-propanol as the minima on the potential energy surface are examined at the MP2/6-311++G** level. Their relative energies calculated at B3LYP, MP3 and MP4 levels of theory indicated that two most stable conformers display the intramolecular OH···N hydrogen bonds. The vertical ionization energies of these conformers calculated with ab initio electron propagator theory in the P3/aug-cc-pVTZ approximation are in agreement with experimental data from photoelectron spectroscopy. Natural bond orbital analyses were used to explain the differences of IEs of the highest occupied molecular ortibal of conformers. Combined with statistical mechanics principles, conformational distributions at various temperatures are obtained and the temperature dependence of photoelectron spectra is interpreted.

Non-adiabatic effects in elementary reaction processes at metal surfaces

NASA Astrophysics Data System (ADS)

Alducin, M.; Díez Muiño, R.; Juaristi, J. I.

2017-12-01

Great success has been achieved in the modeling of gas-surface elementary processes by the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy electronic excitations are generated even by thermal and hyperthermal molecules due to the absence of band gaps in the electronic structure. This shows the importance of performing dynamical simulations that incorporate non-adiabatic effects to analyze in which way they affect most common gas-surface reactions. Here we review recent theoretical developments in this problem and their application to the study of the effect of electronic excitations in the adsorption and relaxation of atoms and molecules in metal surfaces, in scattering processes, and also in recombinative processes between impinging atoms and adsorbates at the surface. All these studies serve us to establish what properties of the gas-surface interaction favor the excitation of low-energy electron-hole pairs. A general observation is that the nature of these excitations usually requires long lasting interactions at the surface in order to observe deviations from the adiabatic behaviour. We also provide the basis of the local density friction approximation (LDFA) that have been used in all these studies, and show how it has been employed to perform ab initio molecular dynamics with electronic friction (AIMDEF). As a final remark, we will shortly review on recent applications of the LDFA to successfully simulate desorption processes induced by intense femtosecond laser pulses.

Deep proton tunneling in the electronically adiabatic and non-adiabatic limits: Comparison of the quantum and classical treatment of donor-acceptor motion in a protein environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Benabbas, Abdelkrim; Salna, Bridget; Sage, J. Timothy

2015-03-21

Analytical models describing the temperature dependence of the deep tunneling rate, useful for proton, hydrogen, or hydride transfer in proteins, are developed and compared. Electronically adiabatic and non-adiabatic expressions are presented where the donor-acceptor (D-A) motion is treated either as a quantized vibration or as a classical “gating” distribution. We stress the importance of fitting experimental data on an absolute scale in the electronically adiabatic limit, which normally applies to these reactions, and find that vibrationally enhanced deep tunneling takes place on sub-ns timescales at room temperature for typical H-bonding distances. As noted previously, a small room temperature kinetic isotopemore » effect (KIE) does not eliminate deep tunneling as a major transport channel. The quantum approach focuses on the vibrational sub-space composed of the D-A and hydrogen atom motions, where hydrogen bonding and protein restoring forces quantize the D-A vibration. A Duschinsky rotation is mandated between the normal modes of the reactant and product states and the rotation angle depends on the tunneling particle mass. This tunnel-mass dependent rotation contributes substantially to the KIE and its temperature dependence. The effect of the Duschinsky rotation is solved exactly to find the rate in the electronically non-adiabatic limit and compared to the Born-Oppenheimer (B-O) approximation approach. The B-O approximation is employed to find the rate in the electronically adiabatic limit, where we explore both harmonic and quartic double-well potentials for the hydrogen atom bound states. Both the electronically adiabatic and non-adiabatic rates are found to diverge at high temperature unless the proton coupling includes the often neglected quadratic term in the D-A displacement from equilibrium. A new expression is presented for the electronically adiabatic tunnel rate in the classical limit for D-A motion that should be useful to experimentalists

Deep proton tunneling in the electronically adiabatic and non-adiabatic limits: comparison of the quantum and classical treatment of donor-acceptor motion in a protein environment.

PubMed

Benabbas, Abdelkrim; Salna, Bridget; Sage, J Timothy; Champion, Paul M

2015-03-21

Analytical models describing the temperature dependence of the deep tunneling rate, useful for proton, hydrogen, or hydride transfer in proteins, are developed and compared. Electronically adiabatic and non-adiabatic expressions are presented where the donor-acceptor (D-A) motion is treated either as a quantized vibration or as a classical "gating" distribution. We stress the importance of fitting experimental data on an absolute scale in the electronically adiabatic limit, which normally applies to these reactions, and find that vibrationally enhanced deep tunneling takes place on sub-ns timescales at room temperature for typical H-bonding distances. As noted previously, a small room temperature kinetic isotope effect (KIE) does not eliminate deep tunneling as a major transport channel. The quantum approach focuses on the vibrational sub-space composed of the D-A and hydrogen atom motions, where hydrogen bonding and protein restoring forces quantize the D-A vibration. A Duschinsky rotation is mandated between the normal modes of the reactant and product states and the rotation angle depends on the tunneling particle mass. This tunnel-mass dependent rotation contributes substantially to the KIE and its temperature dependence. The effect of the Duschinsky rotation is solved exactly to find the rate in the electronically non-adiabatic limit and compared to the Born-Oppenheimer (B-O) approximation approach. The B-O approximation is employed to find the rate in the electronically adiabatic limit, where we explore both harmonic and quartic double-well potentials for the hydrogen atom bound states. Both the electronically adiabatic and non-adiabatic rates are found to diverge at high temperature unless the proton coupling includes the often neglected quadratic term in the D-A displacement from equilibrium. A new expression is presented for the electronically adiabatic tunnel rate in the classical limit for D-A motion that should be useful to experimentalists working near

Adiabatic perturbation theory for atoms and molecules in the low-frequency regime

NASA Astrophysics Data System (ADS)

Martiskainen, Hanna; Moiseyev, Nimrod

2017-12-01

There is an increasing interest in the photoinduced dynamics in the low frequency, ω, regime. The multiphoton absorptions by molecules in strong laser fields depend on the polarization of the laser and on the molecular structure. The unique properties of the interaction of atoms and molecules with lasers in the low-frequency regime imply new concepts and directions in strong-field light-matter interactions. Here we represent a perturbational approach for the calculations of the quasi-energy spectrum in the low-frequency regime, which avoids the construction of the Floquet operator with extremely large number of Floquet channels. The zero-order Hamiltonian in our perturbational approach is the adiabatic Hamiltonian where the atoms/molecules are exposed to a dc electric field rather than to ac-field. This is in the spirit of the first step in the Corkum three-step model. The second-order perturbation correction terms are obtained when i ℏ ω ∂/∂ τ serves as a perturbation and τ is a dimensionless variable. The second-order adiabatic perturbation scheme is found to be an excellent approach for calculating the ac-field Floquet solutions in our test case studies of a simple one-dimensional time-periodic model Hamiltonian. It is straightforward to implement the perturbation approach presented here for calculating atomic and molecular energy shifts (positions) due to the interaction with low-frequency ac-fields using high-level electronic structure methods. This is enabled since standard quantum chemistry packages allow the calculations of atomic and molecular energy shifts due to the interaction with dc-fields. In addition to the shift of the energy positions, the energy widths (inverse lifetimes) can be obtained at the same level of theory. These energy shifts are functions of the laser parameters (low frequency, intensity, and polarization).

Lattice design and expected performance of the Muon Ionization Cooling Experiment demonstration of ionization cooling

DOE PAGES

Bogomilov, M.; Tsenov, R.; Vankova-Kirilova, G.; ...

2017-06-19

Muon beams of low emittance provide the basis for the intense, well-characterized neutrino beams necessary to elucidate the physics of flavor at a neutrino factory and to provide lepton-antilepton collisions at energies of up to several TeV at a muon collider. The international Muon Ionization Cooling Experiment (MICE) aims to demonstrate ionization cooling, the technique by which it is proposed to reduce the phase-space volume occupied by the muon beam at such facilities. In an ionization-cooling channel, the muon beam passes through a material in which it loses energy. The energy lost is then replaced using rf cavities. The combinedmore » effect of energy loss and reacceleration is to reduce the transverse emittance of the beam (transverse cooling). A major revision of the scope of the project was carried out over the summer of 2014. The revised experiment can deliver a demonstration of ionization cooling. The design of the cooling demonstration experiment will be described together with its predicted cooling performance.« less

Narrow-line laser cooling by adiabatic transfer

NASA Astrophysics Data System (ADS)

Norcia, Matthew A.; Cline, Julia R. K.; Bartolotta, John P.; Holland, Murray J.; Thompson, James K.

2018-02-01

We propose and demonstrate a novel laser cooling mechanism applicable to particles with narrow-linewidth optical transitions. By sweeping the frequency of counter-propagating laser beams in a sawtooth manner, we cause adiabatic transfer back and forth between the ground state and a long-lived optically excited state. The time-ordering of these adiabatic transfers is determined by Doppler shifts, which ensures that the associated photon recoils are in the opposite direction to the particle’s motion. This ultimately leads to a robust cooling mechanism capable of exerting large forces via a weak transition and with reduced reliance on spontaneous emission. We present a simple intuitive model for the resulting frictional force, and directly demonstrate its efficacy for increasing the total phase-space density of an atomic ensemble. We rely on both simulation and experimental studies using the 7.5 kHz linewidth 1S0 to 3P1 transition in 88Sr. The reduced reliance on spontaneous emission may allow this adiabatic sweep method to be a useful tool for cooling particles that lack closed cycling transitions, such as molecules.

Resonance-enhanced two-photon ionization spectroscopy and theoretical calculations of 3,5-difluoroanisole and its Ar-containing complex.

PubMed

Zhang, Lijuan; Dong, Changwu; Cheng, Min; Hu, Lili; Du, Yikui; Zhu, Qihe; Zhang, Cunhao

2012-10-01

The structure and vibrations of 3,5-difluoroanisole (3,5-DFA) in the first electronically excited (S(1)) state were studied by mass-analyzed resonant two-photon ionization (R2PI) technique as well as the quantum chemical calculations. The ab initio and density functional theory (DFT) calculations reveal that only one structure is stable for each of the S(0), S(1), and D(0) states. In the one color R2PI spectrum, the band origin of the S(1)←S(0) electronic transition (0(0) band) of 3,5-DFA is found to be 37,595±3 cm(-1). In the S(1) state, most of the bands observed are related to the in-plane ring deformation and out-of-plane bending vibrations. The adiabatic ionization energy (IE) of 3,5-DFA is determined to be 70,096±15 cm(-1) by the two color R2PI technique, in agreement with the values predicted by the DFT approaches. The dihalogen-substitution effects on the molecular structure, vibrational frequencies, and electronic transition and ionization energies were discussed in detail. The van der Waals complex of 3,5-DFA with argon (3,5-DFA···Ar) was also observed and studied. The 0(0) band of 3,5-DFA···Ar complex is red-shifted by about 9 cm(-1) with respect to that of 3,5-DFA. Both the experimental data and the calculated results indicate that the formation of 3,5-DFA···Ar complex gives only a weak influence on the properties of 3,5-DFA moiety. Copyright © 2012 Elsevier B.V. All rights reserved.

Contribution of thermal energy to initial ion production in matrix-assisted laser desorption/ionization observed with 2,4,6-trihydroxyacetophenone.

PubMed

Lai, Yin-Hung; Chen, Bo-Gaun; Lee, Yuan Tseh; Wang, Yi-Sheng; Lin, Sheng Hsien

2014-08-15

Although several reaction models have been proposed in the literature to explain matrix-assisted laser desorption/ionization (MALDI), further study is still necessary to explore the important ionization pathways that occur under the high-temperature environment of MALDI. 2,4,6-Trihydroxyacetophenone (THAP) is an ideal compound for evaluating the contribution of thermal energy to an initial reaction with minimum side reactions. Desorbed neutral THAP and ions were measured using a crossed-molecular beam machine and commercial MALDI-TOF instrument, respectively. A quantitative model incorporating an Arrhenius-type desorption rate derived from transition state theory was proposed. Reaction enthalpy was calculated using GAUSSIAN 03 software with dielectric effect. Additional evidence of thermal-induced proton disproportionation was given by the indirect ionization of THAP embedded in excess fullerene molecules excited by a 450 nm laser. The quantitative model predicted that proton disproportionation of THAP would be achieved by thermal energy converted from a commonly used single UV laser photon. The dielectric effect reduced the reaction Gibbs free energy considerably even when the dielectric constant was reduced under high-temperature MALDI conditions. With minimum fitting parameters, observations of pure THAP and THAP mixed with fullerene both agreed with predictions. Proton disproportionation of solid THAP was energetically favorable with a single UV laser photon. The quantitative model revealed an important initial ionization pathway induced by the abrupt heating of matrix crystals. In the matrix crystals, the dielectric effect reduced reaction Gibbs free energy under typical MALDI conditions. The result suggested that thermal energy plays an important role in the initial ionization reaction of THAP. Copyright © 2014 John Wiley & Sons, Ltd.

Simulating a topological transition in a superconducting phase qubit by fast adiabatic trajectories

NASA Astrophysics Data System (ADS)

Wang, Tenghui; Zhang, Zhenxing; Xiang, Liang; Gong, Zhihao; Wu, Jianlan; Yin, Yi

2018-04-01

The significance of topological phases has been widely recognized in the community of condensed matter physics. The well controllable quantum systems provide an artificial platform to probe and engineer various topological phases. The adiabatic trajectory of a quantum state describes the change of the bulk Bloch eigenstates with the momentum, and this adiabatic simulation method is however practically limited due to quantum dissipation. Here we apply the "shortcut to adiabaticity" (STA) protocol to realize fast adiabatic evolutions in the system of a superconducting phase qubit. The resulting fast adiabatic trajectories illustrate the change of the bulk Bloch eigenstates in the Su-Schrieffer-Heeger (SSH) model. A sharp transition is experimentally determined for the topological invariant of a winding number. Our experiment helps identify the topological Chern number of a two-dimensional toy model, suggesting the applicability of the fast adiabatic simulation method for topological systems.

Adiabatic approximation with exponential accuracy for many-body systems and quantum computation

NASA Astrophysics Data System (ADS)

Lidar, Daniel A.; Rezakhani, Ali T.; Hamma, Alioscia

2009-10-01

We derive a version of the adiabatic theorem that is especially suited for applications in adiabatic quantum computation, where it is reasonable to assume that the adiabatic interpolation between the initial and final Hamiltonians is controllable. Assuming that the Hamiltonian is analytic in a finite strip around the real-time axis, that some number of its time derivatives vanish at the initial and final times, and that the target adiabatic eigenstate is nondegenerate and separated by a gap from the rest of the spectrum, we show that one can obtain an error between the final adiabatic eigenstate and the actual time-evolved state which is exponentially small in the evolution time, where this time itself scales as the square of the norm of the time derivative of the Hamiltonian divided by the cube of the minimal gap.

High-Level ab Initio Predictions for the Ionization Energies, Bond Dissociation Energies, and Heats of Formation of Titanium Oxides and Their Cations (TiOn/TiOn+, n = 1 and 2).

PubMed

Pan, Yi; Luo, Zhihong; Chang, Yih-Chung; Lau, Kai-Chung; Ng, C Y

2017-01-26

The ionization energies (IEs) of TiO and TiO 2 and the 0 K bond dissociation energies (D 0 ) and the heats of formation at 0 K (ΔH° f0 ) and 298 K (ΔH° f298 ) for TiO/TiO + and TiO 2 /TiO 2 + are predicted by the wave-function-based CCSDTQ/CBS approach. The CCSDTQ/CBS calculations involve the approximation to the complete basis set (CBS) limit at the coupled cluster level up to full quadruple excitations along with the zero-point vibrational energy (ZPVE), high-order correlation (HOC), core-valence (CV) electronic, spin-orbit (SO) coupling, and scalar relativistic (SR) effect corrections. The present calculations yield IE(TiO) = 6.815 eV and are in good agreement with the experimental IE value of 6.819 80 ± 0.000 10 eV determined in a two-color laser-pulsed field ionization-photoelectron (PFI-PE) study. The CCSDT and MRCI+Q methods give the best predictions to the harmonic frequencies: ω e (ω e + ) = 1013 (1069) and 1027 (1059) cm -1 and the bond lengths r e (r e + ) = 1.625 (1.587) and 1.621 (1.588) Å, for TiO (TiO + ) compared with the experimental values. Two nearly degenerate, stable structures are found for TiO 2 cation: TiO 2 + (C 2v ) structure has two equivalent TiO bonds, while the TiO 2 + (C s ) structure features a long and a short TiO bond. The IEs for the TiO 2 + (C 2v )←TiO 2 and TiO 2 + (C s )←TiO 2 ionization transitions are calculated to be 9.515 and 9.525 eV, respectively, giving the theoretical adiabatic IE value in good agreement with the experiment IE(TiO 2 ) = 9.573 55 ± 0.000 15 eV obtained in the previous vacuum ultraviolet (VUV)-PFI-PE study of TiO 2 . The potential energy surface of TiO 2 + along the normal vibrational coordinates of asymmetric stretching mode (ω 3 + ) is nearly flat and exhibits a double-well potential with the well of TiO 2 + (C s ) situated around the central well of TiO 2 + (C 2v ). This makes the theoretical calculation of ω 3 + infeasible. For the symmetric stretching (ω 1 + ), the current

Shortcuts to adiabaticity for accelerated quantum state transfer

NASA Astrophysics Data System (ADS)

Baksic, Alexandre; Ribeiro, Hugo; Clerk, Aashish A.

Adiabatic transfer protocols are among the most powerful and interesting approaches to move quantum states between two different systems. While having many advantages, those schemes are necessarily slow, and hence can suffer from dissipation and noise in the target and/or source system. In this talk, we present an approach that allows to operate a state transfer much faster, without suffering from non-adiabatic errors. The key idea is to work with a basis of dressed states whose very definition incorporates the matrix elements which give rise to non-adiabatic transitions. By introducing additional control fields, we can ensure that the system ``rides'' these new dressed states during the protocol, thus allowing for a fast high fidelity state transfer. We discuss a recent experimental implementation of these ideas in an NV-center Λ-system, as well as extensions to state transfer problems involving propagating states.

Universal Adiabatic Quantum Computing using Double Quantum Dot Charge Qubits

NASA Astrophysics Data System (ADS)

Ryan-Anderson, Ciaran; Jacobson, N. Tobias; Landahl, Andrew

Adiabatic quantum computation (AQC) provides one path to achieving universal quantum computing in experiment. Computation in the AQC model occurs by starting with an easy to prepare groundstate of some simple Hamiltonian and then adiabatically evolving the Hamiltonian to obtain the groundstate of a final, more complex Hamiltonian. It has been shown that the circuit model can be mapped to AQC Hamiltonians and, thus, AQC can be made universal. Further, these Hamiltonians can be made planar and two-local. We propose using double quantum dot charge qubits (DQDs) to implement such universal AQC Hamiltonians. However, the geometry and restricted set of interactions of DQDs make the application of even these 2-local planar Hamiltonians non-trivial. We present a construction tailored to DQDs to overcome the geometric and interaction contraints and allow for universal AQC. These constraints are dealt with in this construction by making use of perturbation gadgets, which introduce ancillary qubits to mediate interactions. 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.

Neutron-Impact Ionization of H and He

NASA Astrophysics Data System (ADS)

Lee, T.-G.; Ciappina, M. F.; Robicheaux, F.; Pindzola, M. S.

2014-05-01

Perturbative distorted-wave and non-perturbative close-coupling methods are used to study neutron-impact ionization of H and He. For single ionization of H, we find excellent agreement between the distorted-wave and close-coupling results at all incident energies. For double ionization of He, we find poor agreement between the distorted-wave and close-coupling results, except at the highest incident energies. We present the ratio of double to single ionization for He as a guide to experimental checks of theory at low energies and experimental confirmation of the rapid rise of the ratio at high energies. This work was supported in part by grants from NSF and US DoE. Computational work was carried out at NERSC in Oakland, California, NICS in Knoxville, Tennessee, and OLCF in Oak Ridge, Tennessee.

Adiabatic Quantum Computation: Coherent Control Back Action.

PubMed

Goswami, Debabrata

2006-11-22

Though attractive from scalability aspects, optical approaches to quantum computing are highly prone to decoherence and rapid population loss due to nonradiative processes such as vibrational redistribution. We show that such effects can be reduced by adiabatic coherent control, in which quantum interference between multiple excitation pathways is used to cancel coupling to the unwanted, non-radiative channels. We focus on experimentally demonstrated adiabatic controlled population transfer experiments wherein the details on the coherence aspects are yet to be explored theoretically but are important for quantum computation. Such quantum computing schemes also form a back-action connection to coherent control developments.

Indirect dark matter signatures in the cosmic dark ages. II. Ionization, heating, and photon production from arbitrary energy injections

NASA Astrophysics Data System (ADS)

Slatyer, Tracy R.

2016-01-01

Any injection of electromagnetically interacting particles during the cosmic dark ages will lead to increased ionization, heating, production of Lyman-α photons and distortions to the energy spectrum of the cosmic microwave background, with potentially observable consequences. In this paper we describe numerical results for the low-energy electrons and photons produced by the cooling of particles injected at energies from keV to multi-TeV scales, at arbitrary injection redshifts (but focusing on the post-recombination epoch). We use these data, combined with existing calculations modeling the cooling of these low-energy particles, to estimate the resulting contributions to ionization, excitation and heating of the gas, and production of low-energy photons below the threshold for excitation and ionization. We compute corrected deposition-efficiency curves for annihilating dark matter, and demonstrate how to compute equivalent curves for arbitrary energy-injection histories. These calculations provide the necessary inputs for the limits on dark matter annihilation presented in the accompanying paper I, but also have potential applications in the context of dark matter decay or deexcitation, decay of other metastable species, or similar energy injections from new physics. We make our full results publicly available at http://nebel.rc.fas.harvard.edu/epsilon, to facilitate further independent studies. In particular, we provide the full low-energy electron and photon spectra, to allow matching onto more detailed codes that describe the cooling of such particles at low energies.

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy

NASA Astrophysics Data System (ADS)

Boguslavskiy, Andrey E.; Schalk, Oliver; Gador, Niklas; Glover, William J.; Mori, Toshifumi; Schultz, Thomas; Schuurman, Michael S.; Martínez, Todd J.; Stolow, Albert

2018-04-01

The ultrafast excited state dynamics of the smallest polyene, trans-1,3-butadiene, were studied by femtosecond time-resolved photoelectron-photoion coincidence (TRPEPICO) spectroscopy. The evolution of the excited state wavepacket, created by pumping the bright 1Bu (ππ*) electronic state at its origin of 216 nm, is projected via one- and two-photon ionization at 267 nm onto several ionization continua. The results are interpreted in terms of Koopmans' correlations and Franck-Condon factors for the excited and cationic states involved. The known predissociative character of the cation excited states is utilized to assign photoelectron bands to specific continua using TRPEPICO spectroscopy. This permits us to report the direct observation of the famously elusive S1(21Ag) dark electronic state during the internal conversion of trans 1,3-butadiene. Our phenomenological analysis permits the spectroscopic determination of several important time constants. We report the overall decay lifetimes of the 11Bu and 21Ag states and observe the re-appearance of the hot ground state molecule. We argue that the apparent dephasing time of the S2(11Bu) state, which leads to the extreme breadth of the absorption spectrum, is principally due to large amplitude torsional motion on the 1Bu surface in conjunction with strong non-adiabatic couplings via conical intersections, whereupon nuclear wavepacket revivals to the initial Franck-Condon region become effectively impossible. In Paper II [W. J. Glover et al., J. Chem. Phys. 148, 164303 (2018)], ab initio multiple spawning is used for on-the-fly computations of the excited state non-adiabatic wavepacket dynamics and their associated TRPEPICO observables, allowing for direct comparisons of experiment with theory.

Diffusion Monte Carlo approach versus adiabatic computation for local Hamiltonians

NASA Astrophysics Data System (ADS)

Bringewatt, Jacob; Dorland, William; Jordan, Stephen P.; Mink, Alan

2018-02-01

Most research regarding quantum adiabatic optimization has focused on stoquastic Hamiltonians, whose ground states can be expressed with only real non-negative amplitudes and thus for whom destructive interference is not manifest. This raises the question of whether classical Monte Carlo algorithms can efficiently simulate quantum adiabatic optimization with stoquastic Hamiltonians. Recent results have given counterexamples in which path-integral and diffusion Monte Carlo fail to do so. However, most adiabatic optimization algorithms, such as for solving MAX-k -SAT problems, use k -local Hamiltonians, whereas our previous counterexample for diffusion Monte Carlo involved n -body interactions. Here we present a 6-local counterexample which demonstrates that even for these local Hamiltonians there are cases where diffusion Monte Carlo cannot efficiently simulate quantum adiabatic optimization. Furthermore, we perform empirical testing of diffusion Monte Carlo on a standard well-studied class of permutation-symmetric tunneling problems and similarly find large advantages for quantum optimization over diffusion Monte Carlo.

Intermittent strong transport of the quasi-adiabatic plasma state.

PubMed

Kim, Chang-Bae; An, Chan-Yong; Min, Byunghoon

2018-06-05

The dynamics of the fluctuating electrostatic potential and the plasma density couched in the resistive-drift model at nearly adiabatic state are simulated. The linear modes are unstable if the phase difference between the potential and the density are positive. Exponential growth of the random small perturbations slows down due to the nonlinear E × B flows that work in two ways. They regulate the strength of the fluctuations by transferring the energy from the energy-producing scale to neighboring scales and reduce the cross phase at the same time. During quasi-steady relaxation sporadic appearance of very strong turbulent particle flux is observed that is characterized by the flat energy spectrum and the broad secondary peak in the mesoscale of the order of the gyro-radius. Such boost of the transport is found to be caused by presence of relatively large cross phase as the E × B flows are not effective in cancelling out the cross phase.

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.

Shortcuts to adiabaticity. Suppression of pair production in driven Dirac dynamics

DOE PAGES

Deffner, Sebastian

2015-12-21

By achieving effectively adiabatic dynamics in finite time, we have found that it is our ubiquitous goal in virtually all areas of modern physics. So-called shortcuts to adiabaticity refer to a set of methods and techniques that allow us to produce in a short time the same final state that would result from an adiabatic, infinitely slow process. In this paper we generalize one of these methods—the fast-forward technique—to driven Dirac dynamics. We find that our main result shortcuts to adiabaticity for the (1+1)-dimensional Dirac equation are facilitated by a combination of both scalar and pseudoscalar potentials. Our findings aremore » illustrated for two analytically solvable examples, namely charged particles driven in spatially homogeneous and linear vector fields.« less

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.

High-energy and low-energy collision-induced dissociation of protonated flavonoids generated by MALDI and by electrospray ionization

NASA Astrophysics Data System (ADS)

March, Raymond E.; Li, Hongxia; Belgacem, Omar; Papanastasiou, Dimitris

2007-04-01

Product ion mass spectra of a series of nine protonated flavonoids have been observed by electrospray ionization combined with quadrupole/time-of-flight (ESI QTOF), and matrix-assisted laser desorption ionization combined either with quadrupole ion trap (MALDI QIT) tandem mass spectrometry or time-of-flight tandem mass spectrometry (MALDI TOF ReTOF). The compounds examined are 3,6-, 3,2'-, and 3,3'-dihydoxyflavone, apigenin (5,7,4'-trihydroxyflavone), luteolin (5,7,3',4'-tetrahydroxyflavone), apigenin-7-O-glucoside, hesperidin (5,7,3'-trihydroxy-4'-methoxyflavanone), daidzen (7,4'-dihydroxyisoflavone), and rutin (quercitin-3-O-rutinoside) where quercitin is 3,5,7,3',4'-pentahydroxyflavone; sodiated rutin was examined also. The center-of-mass energies in ESI QTOF and MALDI QIT are similar (1-4 eV) and their product ion mass spectra are virtually identical. In the MALDI TOF ReTOF instrument, center-of-mass energies range from 126-309 eV for sodiated rutin to protonated dihydroxyflavones, respectively. Due to the high center-of-mass energies available with the MALDI TOF ReTOF instrument, some useful structural information may be obtained; however, with increasing precursor mass/charge ratio, product ion mass spectra become simplified so as to be of limited structural value. Electronic excitation of the protonated (and sodiated) species examined here offers an explanation for the very simple product ion mass spectra observed particularly for glycosylated flavonoids.

Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, Alexander J.; Center for Nonlinear Studies; Gorshkov, Vyacheslav N.

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 quantummore » 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.« less

Low-power adiabatic sequences for in-vivo localized two-dimensional chemical shift correlated MR spectroscopy

PubMed Central

Andronesi, Ovidiu C.; Ramadan, Saadallah; Mountford, Carolyn E.; Sorensen, A. Gregory

2011-01-01

Novel low-power adiabatic sequences are demonstrated for in-vivo localized two-dimensional (2D) correlated MR spectroscopy, such as COSY (Correlated Spectroscopy) and TOCSY (Total Correlated Spectroscopy). The design is based on three new elements for in-vivo 2D MRS: the use of gradient modulated constant adiabaticity GOIA-W(16,4) pulses for i) localization (COSY and TOCSY) and ii) mixing (TOCSY), and iii) the use of longitudinal mixing (z-filter) for magnetization transfer during TOCSY. GOIA-W(16,4) provides accurate signal localization, and more importantly, lowers the SAR for both TOCSY mixing and localization. Longitudinal mixing improves considerably (five-folds) the efficiency of TOCSY transfer. These are markedly different from previous 1D editing TOCSY sequences using spatially non-selective pulses and transverse mixing. Fully adiabatic (adiabatic mixing with adiabatic localization) and semi-adiabatic (adiabatic mixing with non-adiabatic localization) methods for 2D TOCSY are compared. Results are presented for simulations, phantoms, and in-vivo 2D spectra from healthy volunteers and patients with brain tumors obtained on 3T clinical platforms equipped with standard hardware. To the best of our knowledge this is the first demonstration of in-vivo adiabatic 2D TOCSY and fully adiabatic 2D COSY. It is expected that these methodological developments will advance the in-vivo applicability of multi(spectrally)dimensional MRS to reliably identify metabolic biomarkers. PMID:20890988

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.

Analysis of magnetically immersed electron guns with non-adiabatic fields.

PubMed

Pikin, Alexander; Alessi, James G; Beebe, Edward N; Raparia, Deepak; Ritter, John

2016-11-01

Electron diode guns, which have strongly varying magnetic or electric fields in a cathode-anode gap, were investigated in order to generate laminar electron beams with high current density using magnetically immersed guns. By creating a strongly varying radial electric field in a cathode-anode gap of the electron gun, it was demonstrated that the optical properties of the gun can be significantly altered, which allows the generation of a laminar, high-current electron beam with relatively low magnetic field on the cathode. The relatively high magnetic compression of the electron beam achieved by this method is important for producing electron beams with high current density. A similar result can be obtained by inducing a strong variation of the magnetic field in a cathode-anode gap. It was observed that creating a dip in the axial magnetic field in the cathode-anode gap of an adiabatic electron gun has an optical effect similar to guns with strong variation of radial electric field. By analyzing the electron trajectories angles and presenting the results in a gun performance map, different geometries of magnetically immersed electron guns with non-adiabatic fields are compared with each other and with a more traditional adiabatic electron gun. Some advantages and limitations of guns with non-adiabatic fields are outlined. The tests' results of a non-adiabatic electron gun with modified magnetic field are presented.

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.

Quasi-adiabatic calorimeter for direct electrocaloric measurements

NASA Astrophysics Data System (ADS)

Sanlialp, Mehmet; Shvartsman, Vladimir V.; Faye, Romain; Karabasov, Maksim O.; Molin, Christian; Gebhardt, Sylvia; Defay, Emmanuel; Lupascu, Doru C.

2018-03-01

The electrocaloric effect (ECE) in ferroelectric materials is a promising candidate for small, effective, low cost, and environmentally friendly solid state cooling applications. Instead of the commonly used indirect estimates based on Maxwell's relations, direct measurements of the ECE are required to obtain reliable values. In this work, we report on a custom-made quasi-adiabatic calorimeter for direct ECE measurements. The ECE is measured for two promising lead-free materials: Ba(Zr0.12Ti0.88)O3 and Ba(Zr0.2Ti0.8)O3 bulk ceramics. Adiabatic temperature changes of ΔTEC = 0.5 K at 355 K and ΔTEC = 0.3 K at 314 K were achieved under the application of an electric field of 2 kV/mm for the Ba(Zr0.12Ti0.88)O3 and Ba(Zr0.2Ti0.8)O3 samples, respectively. The quasi-adiabatic ECE measurements reliably match other direct EC measurements using a differential scanning calorimeter or an infrared camera. The data are compared to indirect EC estimations based on Maxwell's relations and show that the indirect measurements typically underestimate the effect to a certain degree.

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…

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.

Experimental Adiabatic Quantum Factorization under Ambient Conditions Based on a Solid-State Single Spin System

NASA Astrophysics Data System (ADS)

Xu, Kebiao; Xie, Tianyu; Li, Zhaokai; Xu, Xiangkun; Wang, Mengqi; Ye, Xiangyu; Kong, Fei; Geng, Jianpei; Duan, Changkui; Shi, Fazhan; Du, Jiangfeng

2017-03-01

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 SzIz on our adiabatic quantum processor, which can be mapped to the factorization of 35 into its prime factors 5 and 7.

Pulsed-field ionization zero electron kinetic energy spectrum of the ground electronic state of BeOBe+.

PubMed

Antonov, Ivan O; Barker, Beau J; Heaven, Michael C

2011-01-28

The ground electronic state of BeOBe(+) was probed using the pulsed-field ionization zero electron kinetic energy photoelectron technique. Spectra were rotationally resolved and transitions to the zero-point level, the symmetric stretch fundamental and first two bending vibrational levels were observed. The rotational state symmetry selection rules confirm that the ground electronic state of the cation is (2)Σ(g)(+). Detachment of an electron from the HOMO of neutral BeOBe results in little change in the vibrational or rotational constants, indicating that this orbital is nonbonding in nature. The ionization energy of BeOBe [65480(4) cm(-1)] was refined over previous measurements. Results from recent theoretical calculations for BeOBe(+) (multireference configuration interaction) were found to be in good agreement with the experimental data.

Critically Evaluated Energy Levels, Spectral Lines, Transition Probabilities, and Intensities of Singly Ionized Vanadium (V ii)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saloman, Edward B.; Kramida, Alexander

2017-08-01

The energy levels, observed spectral lines, and transition probabilities of singly ionized vanadium, V ii, have been compiled. The experimentally derived energy levels belong to the configurations 3 d {sup 4}, 3 d {sup 3} ns ( n  = 4, 5, 6), 3 d {sup 3} np , and 3 d {sup 3} nd ( n  = 4, 5), 3 d {sup 3}4 f , 3 d {sup 2}4 s {sup 2}, and 3 d {sup 2}4 s 4 p . Also included are values for some forbidden lines that may be of interest to the astrophysical community. Experimental Landé g -factorsmore » and leading percentages for the levels are included when available, as well as Ritz wavelengths calculated from the energy levels. Wavelengths and transition probabilities are reported for 3568 and 1896 transitions, respectively. From the list of observed wavelengths, 407 energy levels are determined. The observed intensities, normalized to a common scale, are provided. From the newly optimized energy levels, a revised value for the ionization energy is derived, 118,030(60) cm{sup −1}, corresponding to 14.634(7) eV. This is 130 cm{sup −1} higher than the previously recommended value from Iglesias et al.« less

Numerical models for the diffuse ionized gas in galaxies. I. Synthetic spectra of thermally excited gas with turbulent magnetic reconnection as energy source

NASA Astrophysics Data System (ADS)

Hoffmann, T. L.; Lieb, S.; Pauldrach, A. W. A.; Lesch, H.; Hultzsch, P. J. N.; Birk, G. T.

2012-08-01

Aims: The aim of this work is to verify whether turbulent magnetic reconnection can provide the additional energy input required to explain the up to now only poorly understood ionization mechanism of the diffuse ionized gas (DIG) in galaxies and its observed emission line spectra. Methods: We use a detailed non-LTE radiative transfer code that does not make use of the usual restrictive gaseous nebula approximations to compute synthetic spectra for gas at low densities. Excitation of the gas is via an additional heating term in the energy balance as well as by photoionization. Numerical values for this heating term are derived from three-dimensional resistive magnetohydrodynamic two-fluid plasma-neutral-gas simulations to compute energy dissipation rates for the DIG under typical conditions. Results: Our simulations show that magnetic reconnection can liberate enough energy to by itself fully or partially ionize the gas. However, synthetic spectra from purely thermally excited gas are incompatible with the observed spectra; a photoionization source must additionally be present to establish the correct (observed) ionization balance in the gas.

Measurements of Reduced Hydrodynamic Instability Growth in Adiabat Shaped Implosions at the NIF

NASA Astrophysics Data System (ADS)

Casey, Daniel; Macphee, Andrew; Milovich, Jose; Smalyuk, Vladimir; Clark, Dan; Robey, Harry; Peterson, Luc; Baker, Kevin; Weber, Chris

2015-11-01

Hydrodynamic instabilities can cause capsule defects and other perturbations to grow and degrade implosion performance in ignition experiments at the National Ignition Facility (NIF). Radiographic measurements of ablation front perturbation growth were performed using adiabat-shaped drives which are shown to have lower ablation front growth than the low foot drive. This is partly due to faster Richtmyer-Meshkov (RM) oscillations during the shock transit phase of the implosion moving the node in the growth factor spectrum to lower mode numbers reducing the peak growth amplitude. This is demonstrated experimentally by a reversal of the perturbation phase at higher mode numbers (120-160). These results show that the ablation front growth and fuel adiabat can be controlled somewhat-independently and are providing insight into new, more stable, ignition designs. This work was performed under the auspices of the U.S. Department of Energy by LLNL under Contract DE-AC52-07NA27344.

The best of both Reps—Diabatized Gaussians on adiabatic surfaces

NASA Astrophysics Data System (ADS)

Meek, Garrett A.; Levine, Benjamin G.

2016-11-01

When simulating nonadiabatic molecular dynamics, choosing an electronic representation requires consideration of well-known trade-offs. The uniqueness and spatially local couplings of the adiabatic representation come at the expense of an electronic wave function that changes discontinuously with nuclear motion and associated singularities in the nonadiabatic coupling matrix elements. The quasi-diabatic representation offers a smoothly varying wave function and finite couplings, but identification of a globally well-behaved quasi-diabatic representation is a system-specific challenge. In this work, we introduce the diabatized Gaussians on adiabatic surfaces (DGAS) approximation, a variant of the ab initio multiple spawning (AIMS) method that preserves the advantages of both electronic representations while avoiding their respective pitfalls. The DGAS wave function is expanded in a basis of vibronic functions that are continuous in both electronic and nuclear coordinates, but potentially discontinuous in time. Because the time-dependent Schrödinger equation contains only first-order derivatives with respect to time, singularities in the second-derivative nonadiabatic coupling terms (i.e., diagonal Born-Oppenheimer correction; DBOC) at conical intersections are rigorously absent, though singular time-derivative couplings remain. Interpolation of the electronic wave function allows the accurate prediction of population transfer probabilities even in the presence of the remaining singularities. We compare DGAS calculations of the dynamics of photoexcited ethene to AIMS calculations performed in the adiabatic representation, including the DBOC. The 28 fs excited state lifetime observed in DGAS simulations is considerably shorter than the 50 fs lifetime observed in the adiabatic simulations. The slower decay in the adiabatic representation is attributable to the large, repulsive DBOC in the neighborhood of conical intersections. These repulsive DBOC terms are artifacts

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)

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.

Displacement damage and predicted non-ionizing energy loss in GaAs

NASA Astrophysics Data System (ADS)

Gao, Fei; Chen, Nanjun; Hernandez-Rivera, Efrain; Huang, Danhong; LeVan, Paul D.

2017-03-01

Large-scale molecular dynamics (MD) simulations, along with bond-order interatomic potentials, have been applied to study the defect production for lattice atom recoil energies from 500 eV to 20 keV in gallium arsenide (GaAs). At low energies, the most surviving defects are single interstitials and vacancies, and only 20% of the interstitial population is contained in clusters. However, a direct-impact amorphization in GaAs occurs with a high degree of probability during the cascade lifetime for Ga PKAs (primary knock-on atoms) with energies larger than 2 keV. The results reveal a non-linear defect production that increases with the PKA energy. The damage density within a cascade core is evaluated, and used to develop a model that describes a new energy partition function. Based on the MD results, we have developed a model to determine the non-ionizing energy loss (NIEL) in GaAs, which can be used to predict the displacement damage degradation induced by space radiation on electronic components. The calculated NIEL predictions are compared with the available data, thus validating the NIEL model developed in this study.

Directed Field Ionization

NASA Astrophysics Data System (ADS)

Gregoric, Vincent C.; Kang, Xinyue; Liu, Zhimin Cheryl; Rowley, Zoe A.; Carroll, Thomas J.; Noel, Michael W.

2017-04-01

Selective field ionization is an important experimental technique used to study the state distribution of Rydberg atoms. This is achieved by applying a steadily increasing electric field, which successively ionizes more tightly bound states. An atom prepared in an energy eigenstate encounters many avoided Stark level crossings on the way to ionization. As it traverses these avoided crossings, its amplitude is split among multiple different states, spreading out the time resolved electron ionization signal. By perturbing the electric field ramp, we can change how the atoms traverse the avoided crossings, and thus alter the shape of the ionization signal. We have used a genetic algorithm to evolve these perturbations in real time in order to arrive at a target ionization signal shape. This process is robust to large fluctuations in experimental conditions. This work was supported by the National Science Foundation under Grants No. 1607335 and No. 1607377 and used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant Number OCI-1053575.

Gas-phase ionization energetics, electron-transfer kinetics, and ion solvation thermochemistry of decamethylmetallocenes, chromocene, and cobaltocene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ryan, M.F.; Richardson, D.E.; Lichtenberger, D.L.

1994-04-01

The gas-phase free energies of ionization, [Delta]G[sub i][degrees] for Cp*[sub 2]Mn, Cp*[sub 2]Fe, Cp*[sub 2]Ni, Cp*[sub 2]Os, Cp[sub 2]Cr, and Cp[sub 2]Co (Cp = [eta][sup 5]-cyclopentadienyl, Cp[sup *] = [eta][sup 5]-pentamethylcyclopentadienyl) have been determined by using the electron-transfer equilibrium (ETE) technique and Fourier transform ion cyclotron resonance mass spectrometry. The high-resolution valence photoelectron spectra of bis(benzene)chromium(0), Bz[sub 2]Cr, Cp*[sub 2]Os, and Cp*[sub 2]Ru have also been measured. Most of the [Delta]G[sub i][degrees] values are referenced to the estimated [Delta]G[sub i][degrees] value of Bz[sub 2]Cr, for which the narrow first ionization band at 5.473 [+-] 0.005 eV is assigned as themore » adiabatic ionization potential. The [Delta]S[sub i][degrees] for ionization of Bz[sub 2]Cr is assumed to be equal to the electronic entropy change, [Delta]S[sub elec][degrees] (=1.4 cal mol[sup [minus]1] K[sup [minus]1]), and the difference between the integrated heat capacities for Bz[sub 2]Cr and Bz[sub 2]Cr[sup +] is also assumed to be negligible near room temperature [Delta]H[sub i,0][degrees] [approx] [Delta]H[sub i,350][degrees], leading to [Delta]G[sub i][degrees] (Bz[sub 2]-Cr) = 125.6 [+-] 1.0 kcal mol[sup [minus]1]. Through the use of thermochemical cycles, estimates are given for the average heterolytic and homolytic M-Cp bond disruption enthalpies of Cp[sub 2]Cr[sup +/0] and Cp[sub 2]Co[sup +/0]. 46 refs., 7 figs., 4 tabs.« less

Analysis of magnetically immersed electron guns with non-adiabatic fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pikin, Alexander; Alessi, James G.; Beebe, Edward N.

Electron diode guns, which have strongly varying magnetic or electric fields in a cathode-anode gap, were investigated in order to generate laminar electron beams with high current density using magnetically immersed guns. By creating a strongly varying radial electric field in a cathode-anode gap of the electron gun, it was demonstrated that the optical properties of the gun can be significantly altered, which allows the generation of a laminar, high-current electron beam with relatively low magnetic field on the cathode. The relatively high magnetic compression of the electron beam achieved by this method is important for producing electron beams withmore » high current density. A similar result can be obtained by inducing a strong variation of the magnetic field in a cathode-anode gap. It was observed that creating a dip in the axial magnetic field in the cathode-anode gap of an adiabatic electron gun has an optical effect similar to guns with strong variation of radial electric field. By analyzing the electron trajectories angles and presenting the results in a gun performance map different geometries of magnetically immersed electron guns with non-adiabatic fields are compared with each other and with a more traditional adiabatic electron gun. Some advantages and limitations of guns with non-adiabatic fields are outlined. In conclusion, the tests results of non-adiabatic electron gun with modified magnetic field are presented.« less

Analysis of magnetically immersed electron guns with non-adiabatic fields

DOE PAGES

Pikin, Alexander; Alessi, James G.; Beebe, Edward N.; ...

2016-11-08

Electron diode guns, which have strongly varying magnetic or electric fields in a cathode-anode gap, were investigated in order to generate laminar electron beams with high current density using magnetically immersed guns. By creating a strongly varying radial electric field in a cathode-anode gap of the electron gun, it was demonstrated that the optical properties of the gun can be significantly altered, which allows the generation of a laminar, high-current electron beam with relatively low magnetic field on the cathode. The relatively high magnetic compression of the electron beam achieved by this method is important for producing electron beams withmore » high current density. A similar result can be obtained by inducing a strong variation of the magnetic field in a cathode-anode gap. It was observed that creating a dip in the axial magnetic field in the cathode-anode gap of an adiabatic electron gun has an optical effect similar to guns with strong variation of radial electric field. By analyzing the electron trajectories angles and presenting the results in a gun performance map different geometries of magnetically immersed electron guns with non-adiabatic fields are compared with each other and with a more traditional adiabatic electron gun. Some advantages and limitations of guns with non-adiabatic fields are outlined. In conclusion, the tests results of non-adiabatic electron gun with modified magnetic field are presented.« less

Formation of positive cluster ions Li(n) Br (n = 2-7) and ionization energies studied by thermal ionization mass spectrometry.

PubMed

Veličković, S R; Đustebek, J B; Veljković, F M; Veljković, M V

2012-05-01

Clusters of the type Li(n)X (X = halides) can be considered as potential building blocks of cluster-assembly materials. In this work, Li(n)Br (n = 2-7) clusters were obtained by a thermal ionization source of modified design and selected by a magnetic sector mass spectrometer. Positive ions of the Li(n)Br (n = 4-7) cluster were detected for the first time. The order of ion intensities was Li(2)Br(+) > Li(4)Br(+) > Li(5)Br(+) > Li(6)Br(+) > Li(3)Br(+). The ionization energies (IEs) were measured and found to be 3.95 ± 0.20 eV for Li(2)Br, 3.92 ± 0.20 eV for Li(3)Br, 3.93 ± 0.20 eV for Li(4)Br, 4.08 ± 0.20 eV for Li(5)Br, 4.14 ± 0.20 eV for Li(6)Br and 4.19 ± 0.20 eV for Li(7)Br. All of these clusters have a much lower ionization potential than that of the lithium atom, so they belong to the superalkali class. The IEs of Li(n)Br (n = 2-4) are slightly lower than those in the corresponding small Li(n) or Li(n)H clusters, whereas the IEs of Li(n)Br are very similar to those of Li(n) or Li(n)H for n = 5 and 6. The thermal ionization source of modified design is an important means for simultaneously obtaining and measuring the IEs of Li(n)Br (n = 2-7) clusters (because their ions are hermodynamically stable with respect to the loss of lithium atoms in the gas phase) and increasingly contributes toward the development of clusters for practical applications. Copyright © 2012 John Wiley & Sons, Ltd.

Theoretical study on the dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides

NASA Astrophysics Data System (ADS)

Cheng, Li; Shen, Zuochun; Lu, Jianye; Gao, Huide; Lü, Zhiwei

2005-11-01

Dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides, CF 3I, C 2F 5I, and i-C 3F 7I are calculated accurately with B3LYP, MP n ( n = 2-4), QCISD, QCISD(T), CCSD, and CCSD(T) methods. Calculations are performed by using large-core correlation-consistent pseudopotential basis set (SDB-aug-cc-pVTZ) for iodine atom. In all energy calculations, the zero point vibration energy is corrected. And the basis set superposition error is corrected by counterpoise method in the calculation of dissociation energy. Theoretical results are compared with the experimental values.

Modeling the adiabatic connection in H2.

PubMed

Peach, Michael J G; Teale, Andrew M; Tozer, David J

2007-06-28

Full configuration interaction (FCI) data are used to quantify the accuracy of approximate adiabatic connection (AC) forms in describing the ground state potential energy curve of H2, within spin-restricted density functional theory (DFT). For each internuclear separation R, accurate properties of the AC are determined from large basis set FCI calculations. The parameters in the approximate AC form are then determined so as to reproduce these FCI values exactly, yielding an exchange-correlation energy expressed entirely in terms of FCI-derived quantities. This is combined with other FCI-derived energy components to give the total electronic energy; comparison with the FCI energy quantifies the accuracy of the AC form. Initial calculations focus on a [1/1]-Padé-based form. The potential energy curve determined using the procedure is a notable improvement over those from existing DFT functionals. The accuracy near equilibrium is quantified by calculating the bond length and vibrational wave numbers; errors in the latter are below 0.5%. The molecule dissociates correctly, which can be traced to the use of virtual orbital eigenvalues in the slope in the noninteracting limit, capturing static correlation. At intermediate R, the potential energy curve exhibits an unphysical barrier, similar to that noted previously using the random phase approximation. Alternative forms of the AC are also considered, paying attention to size extensivity and the behavior in the strong-interaction limit; none provide an accurate potential energy curve for all R, although good accuracy can be achieved near equilibrium. The study demonstrates how data from correlated ab initio calculations can provide valuable information about AC forms and highlight areas where further theoretical progress is required.

Quantum adiabatic computation with a constant gap is not useful in one dimension.

PubMed

Hastings, M B

2009-07-31

We show that it is possible to use a classical computer to efficiently simulate the adiabatic evolution of a quantum system in one dimension with a constant spectral gap, starting the adiabatic evolution from a known initial product state. The proof relies on a recently proven area law for such systems, implying the existence of a good matrix product representation of the ground state, combined with an appropriate algorithm to update the matrix product state as the Hamiltonian is changed. This implies that adiabatic evolution with such Hamiltonians is not useful for universal quantum computation. Therefore, adiabatic algorithms which are useful for universal quantum computation either require a spectral gap tending to zero or need to be implemented in more than one dimension (we leave open the question of the computational power of adiabatic simulation with a constant gap in more than one dimension).

Effects of preheat and mix on the fuel adiabat of an imploding capsule

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cheng, B.; Kwan, T. J. T.; Wang, Y. M.

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, M clean=M DT ≥ 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 effectsmore » 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.« less

Effects of preheat and mix on the fuel adiabat of an imploding capsule

DOE PAGES

Cheng, B.; Kwan, T. J. T.; Wang, Y. M.; ...

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, M clean=M DT ≥ 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 effectsmore » 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.« less

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

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…

Scaling Laws of the Two-Electron Sum-Energy Spectrum in Strong-Field Double Ionization.

PubMed

Ye, Difa; Li, Min; Fu, Libin; Liu, Jie; Gong, Qihuang; Liu, Yunquan; Ullrich, J

2015-09-18

The sum-energy spectrum of two correlated electrons emitted in nonsequential strong-field double ionization (SFDI) of Ar was studied for intensities of 0.3 to 2×10^{14} W/cm^{2}. We find the mean sum energy, the maximum of the distributions as well as the high-energy tail of the scaled (to the ponderomotive energy) spectra increase with decreasing intensity below the recollision threshold (BRT). At higher intensities the spectra collapse into a single distribution. This behavior can be well explained within a semiclassical model providing clear evidence of the importance of multiple recollisions in the BRT regime. Here, ultrafast thermalization between both electrons is found occurring within three optical cycles only and leaving its clear footprint in the sum-energy spectra.

Speeding up adiabatic population transfer in a Josephson qutrit via counter-diabatic driving

NASA Astrophysics Data System (ADS)

Feng, Zhi-Bo; Lu, Xiao-Jing; Li, M.; Yan, Run-Ying; Zhou, Yun-Qing

2017-12-01

We propose a theoretical scheme to speed up adiabatic population transfer in a Josephson artificial qutrit by transitionless quantum driving. At a magic working point, an effective three-level subsystem can be chosen to constitute our qutrit. With Stokes and pump driving, adiabatic population transfer can be achieved in the qutrit by means of stimulated Raman adiabatic passage. Assisted by a counter-diabatic driving, the adiabatic population transfer can be sped up drastically with accessible parameters. Moreover, the accelerated operation is flexibly reversible and highly robust against decoherence effects. Thanks to these distinctive advantages, the present protocol could offer a promising avenue for optimal coherent operations in Josephson quantum circuits.

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

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.

Optics of tunneling from adiabatic nanotapers

NASA Astrophysics Data System (ADS)

Sumetsky, M.

2006-12-01

A theory of light propagation along adiabatic photonic nanowire tapers (nanotapers) having diameters significantly less than the radiation wavelength λ˜1 μm is developed. The fundamental mode of a nanotaper primarily consists of an evanescent field, which propagates in the ambient medium and is very sensitive to the nanotaper shape. General analytical expressions for the evanescent field and the radiation loss of adiabatic nanotapers are obtained and applied to the investigation of the optics of tunneling from a nanotaper of a characteristic shape. The radiation loss of this nanotaper occurs locally near a focal circumference of the evanescent field, representing an intersection of a complex caustic surface with real space, where the fundamental mode splits into the radiating and guiding components. The interference of these components gives rise to a sequence of circumferences with zero electromagnetic field.

The kinetic energy spectrum of protons produced by the dissociative ionization of H2 by electron impact

NASA Technical Reports Server (NTRS)

Khakoo, M. A.; Srivastava, S. K.

1985-01-01

The kinetic energy spectra of protons resulting from the dissociative ionization of H2 by electron impact have been measured for electron impact energies from threshold (approximately 17 eV) to 160 eV at 90 deg and 30 deg detection angles, using a crossed-beam experimental arrangement. To check reliability, two separate proton energy analysis methods have been employed, i.e., a time-of-flight proton energy analysis and an electrostatic hemispherical energy analyzer. The present results are compared with previous measurements.

All the adiabatic bound states of NO{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Salzgeber, R.F.; Mandelshtam, V.; Schlier, C.

1998-07-01

We calculated all 2967 even and odd bound states of the adiabatic ground state of NO{sub 2}, using a modification of the abthinspinitio potential energy surface of Leonardi {ital et al.} [J. Chem. Phys. {bold 105}, 9051 (1996)]. The calculation was performed by harmonic inversion of the Chebyshev correlation function generated by a DVR Hamiltonian in Radau coordinates. The relative error for the computed eigenenergies (measured from the potential minimum), is 10{sup {minus}4} or better, corresponding to an absolute error of less than about 2.5thinspcm{sup {minus}1}. Near the dissociation threshold the average density of states is about 0.2/cm{sup {minus}1} formore » each symmetry. Statistical analysis of the states shows some interesting structure of the rigidity parameter {Delta}{sub 3} as a function of energy. {copyright} {ital 1998 American Institute of Physics.}« less

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boguslavskiy, Andrey E.; Schalk, Oliver; Gador, Niklas

The ultrafast excited state dynamics of the smallest polyene, trans-1,3-butadiene, were studied by femtosecond time-resolved photoelectron-photoion coincidence (TRPEPICO) spectroscopy. The evolution of the excited state wavepacket, created by pumping the bright 1B u (ππ*) electronic state at its origin of 216 nm, is projected via one- and two-photon ionization at 267 nm onto several ionization continua. The results are interpreted in terms of Koopmans’ correlations and Franck-Condon factors for the excited and cationic states involved. The known predissociative character of the cation excited states is utilized to assign photoelectron bands to specific continua using TRPEPICO spectroscopy. This permits us tomore » report the direct observation of the famously elusive S 1(2 1A g) dark electronic state during the internal conversion of trans 1,3-butadiene. Our phenomenological analysis permits the spectroscopic determination of several important time constants. We report the overall decay lifetimes of the 1 1B u and 2 1A g states and observe the re-appearance of the hot ground state molecule. We argue that the apparent dephasing time of the S 2(1 1B u) state, which leads to the extreme breadth of the absorption spectrum, is principally due to large amplitude torsional motion on the 1B u surface in conjunction with strong non-adiabatic couplings via conical intersections, whereupon nuclear wavepacket revivals to the initial Franck-Condon region become effectively impossible. Lastly, in Paper II [W. J. Glover et al., J. Chem. Phys. 148, 164303 (2018)], ab initio multiple spawning is used for on-the-fly computations of the excited state non-adiabatic wavepacket dynamics and their associated TRPEPICO observables, allowing for direct comparisons of experiment with theory.« less

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy

DOE PAGES

Boguslavskiy, Andrey E.; Schalk, Oliver; Gador, Niklas; ...

2018-04-27

The ultrafast excited state dynamics of the smallest polyene, trans-1,3-butadiene, were studied by femtosecond time-resolved photoelectron-photoion coincidence (TRPEPICO) spectroscopy. The evolution of the excited state wavepacket, created by pumping the bright 1B u (ππ*) electronic state at its origin of 216 nm, is projected via one- and two-photon ionization at 267 nm onto several ionization continua. The results are interpreted in terms of Koopmans’ correlations and Franck-Condon factors for the excited and cationic states involved. The known predissociative character of the cation excited states is utilized to assign photoelectron bands to specific continua using TRPEPICO spectroscopy. This permits us tomore » report the direct observation of the famously elusive S 1(2 1A g) dark electronic state during the internal conversion of trans 1,3-butadiene. Our phenomenological analysis permits the spectroscopic determination of several important time constants. We report the overall decay lifetimes of the 1 1B u and 2 1A g states and observe the re-appearance of the hot ground state molecule. We argue that the apparent dephasing time of the S 2(1 1B u) state, which leads to the extreme breadth of the absorption spectrum, is principally due to large amplitude torsional motion on the 1B u surface in conjunction with strong non-adiabatic couplings via conical intersections, whereupon nuclear wavepacket revivals to the initial Franck-Condon region become effectively impossible. Lastly, in Paper II [W. J. Glover et al., J. Chem. Phys. 148, 164303 (2018)], ab initio multiple spawning is used for on-the-fly computations of the excited state non-adiabatic wavepacket dynamics and their associated TRPEPICO observables, allowing for direct comparisons of experiment with theory.« less

Comparison of the energy response of an ionization spectrometer for pions and protons

NASA Technical Reports Server (NTRS)

Jones, W. V.; Verma, S. D.

1971-01-01

An ionization spectrometer consisting of a sandwich of iron absorbers and plastic scintillation counters was used to measure the energy of pions and protons in the interval 10 to 1000 GeV. For the limited energy interval of 10 to 40 GeV, pions and protons were identified by an air cerenkov counter. Interactions in carbon were studied in a multiplate cloud chamber placed between the cerenkov counter and the spectrometer. Knowledge of these interactions were used in conjunction with a Monte Carlo simulation of the cascade process to study differences in the response of the spectrometer to pions and protons.

Construction of diabatic energy surfaces for LiFH with artificial neural networks

NASA Astrophysics Data System (ADS)

Guan, Yafu; Fu, Bina; Zhang, Dong H.

2017-12-01

A new set of diabatic potential energy surfaces (PESs) for LiFH is constructed with artificial neural networks (NNs). The adiabatic PESs of the ground state and the first excited state are directly fitted with NNs. Meanwhile, the adiabatic-to-diabatic transformation (ADT) angles (mixing angles) are obtained by simultaneously fitting energy difference and interstate coupling gradients. No prior assumptions of the functional form of ADT angles are used before fitting, and the ab initio data including energy difference and interstate coupling gradients are well reproduced. Converged dynamical results show remarkable differences between adiabatic and diabatic PESs, which suggests the significance of non-adiabatic processes.

Compact beam splitters in coupled waveguides using shortcuts to adiabaticity

NASA Astrophysics Data System (ADS)

Chen, Xi; Wen, Rui-Dan; Shi, Jie-Long; Tseng, Shuo-Yen

2018-04-01

There are various works on adiabatic (three) waveguide coupler devices but most are focused on the quantum optical analogies and the physics itself. We successfully apply shortcuts to adiabaticity techniques to the coupled waveguide system with a suitable length for integrated optics devices. Especially, the counter-diabatic driving protocol followed by unitary transformation overcomes the previously unrealistic implemention, and is used to design feasible and robust 1 × 2 and 1 × 3 beam splitters for symmetric and asymmetric three waveguide couplers. Numerical simulations with the beam propagation method demonstrate that these shortcut designs for beam splitters are shorter than the adiabatic ones, and also have a better tolerance than parallel waveguides resonant beam splitters with respect to spacing errors and wavelength variation.

Dose measurement using Al2O3 dosimeter in comparison to LiF:Mg,Ti dosimeter and ionization chamber at low and high energy x-ray

NASA Astrophysics Data System (ADS)

Yusof, Mohd Fahmi Mohd; Yahya, Muhammad Hadzmi; Rosnan, Muhammad Syazwan; Abdullah, Reduan; Kadir, Ahmad Bazlie Abdul

2017-01-01

The dose measurement using Al2O3 OSL dosimeter (OSLD) was carried out at low and high energy x-ray. The dose at low energy x-ray was measured at 40, 71 and 125 kVp x-ray energies. The dose ar high energy x-ray was measured at 6 and 10 MV x-ray energies measured at the depth of maximum dose (Zmax). The results were compared to that in ionization chamber and LiF: Mg,Ti thermoluminescent dosimeters (TLD100). The results showed that the dose of OSLD were less in agreement to ionization chamber compared to that in TLD100. The dose of OSLD however was in good agreement to that in ionization chamber at high energy x-ray. The dose measured using OSLD were found to be more consistence at high energy x-ray shown by the standard deviation of the readings. The measurement of x2 showed that the readings of OSLD were close to that in ionization chamber with values of 2.21 and 4.63 for 6 and 10 MV respectively. The results indicated that OSLD is more suitable for dose measurement at high energy x-ray.

Electron impact ionization of the gas-phase sorbitol

NASA Astrophysics Data System (ADS)

Chernyshova, Irina; Markush, Pavlo; Zavilopulo, Anatoly; Shpenik, Otto

2015-03-01

Ionization and dissociative ionization of the sorbitol molecule by electron impact have been studied using two different experimental methods. In the mass range of m/ z = 10-190, the mass spectra of sorbitol were recorded at the ionizing electron energies of 70 and 30 eV. The ion yield curves for the fragment ions have been analyzed and the appearance energies of these ions have been determined. The relative total ionization cross section of the sorbitol molecule was measured using monoenergetic electron beam. Possible fragmentation pathways for the sorbitol molecule were proposed.

Electron Impact Ionization and Dissociative Ionization of C2H2

NASA Technical Reports Server (NTRS)

Srivastava, S. K.

1995-01-01

By utilizing a crossed electron beam collision geometry, a combination of time-of-flight (TOF) and quadrupole mass spectrometers, and the relative flow technique1 normalized values of cross sections and appearance energies (AP) were obtained for the formation of singly and multiply ionized species resulting from the ionization and dissociation of C2H2. Details ont he apparatus and technique have been published previously.2,3.

Geometric and electronic structures of silicon-sodium binary clusters. I. Ionization energy of SinNam

NASA Astrophysics Data System (ADS)

Kishi, Reiko; Iwata, Suehiro; Nakajima, Atsushi; Kaya, Koji

1997-08-01

Sodium doped silicon clusters (SinNam; 1⩽n⩽14, 1⩽m⩽5) produced by two types of laser vaporization were studied. The adsorption of Na atoms on the Sin clusters leads the substantial lowering of the ionization energy, Ei, of SinNam clusters. Their reactivity toward NO molecules was measured with a fast flow reactor, and the anticorrelation between the Eis and the reactivity was clearly observed; species having low Ei exhibit high reactivity and vice versa. Moreover, the clear parallelism between the Eis of SinNa and the EAs of Sin is found. This is consistent with the fact that the structure of SinNa clusters keeps the frame of the corresponding Sin cluster unchanged and that the electronic structure of SinNa is similar to that of the corresponding negative ion Sin-. In addition to the experimental studies, the geometries, adsorption energies, and vertical ionization energies of SinNa (n=1-7) were investigated with ab initio MO calculations including electron correlation; The Møller-Plesset perturbation theory was used and the configuration interaction (CI) calculation was carried out, particularly for a diatomic molecule, SiNa.

Failure of geometric electromagnetism in the adiabatic vector Kepler problem

DOE Office of Scientific and Technical Information (OSTI.GOV)

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 themore » 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.« less

Is energy pooling necessary in ultraviolet matrix-assisted laser desorption/ionization?

PubMed

Lin, Hou-Yu; Song, Botao; Lu, I-Chung; Hsu, Kuo-Tung; Liao, Chih-Yu; Lee, Yin-Yu; Tseng, Chien-Ming; Lee, Yuan-Tseh; Ni, Chi-Kung

2014-01-15

Energy pooling has been suggested as the key process for generating the primary ions during ultraviolet matrix-assisted laser desorption/ionization (UV-MALDI). In previous studies, decreases in fluorescence quantum yields as laser fluence increased for 2-aminobenzoic acid, 2,5-dihydroxybenzoic acid (2,5-DHB), and 3-hydroxypicolinic acid were used as evidence of energy pooling. This work extends the research to other matrices and addresses whether energy pooling is a universal property in UV-MALDI. Energy pooling was investigated in a time-resolved fluorescence experiment by using a short laser pulse (355 nm, 20 ps pulse width) for excitation and a streak camera (1 ps time resolution) for fluorescence detection. The excited-state lifetime of 2,5-DHB decreased with increases in laser fluence. This suggests that a reaction occurs between two excited molecules, and that energy pooling may be one of the possible reactions. However, the excited-state lifetime of 2,4,6-trihydroxyacetophenone (THAP) did not change with increases in laser fluence. The upper limit of the energy pooling rate constant for THAP is estimated to be approximately 100-500 times smaller than that of 2,5-DHB. The small energy pooling rate constant for THAP indicates that the potential contribution of the energy pooling mechanism to the generation of THAP matrix primary ions should be reconsidered. Copyright © 2013 John Wiley & Sons, Ltd.

The Ar-NO van der Waals complex studied by resonant multiphoton ionization spectroscopy involving photoion and photoelectron measurements

NASA Astrophysics Data System (ADS)

Sato, Kenji; Achiba, Yohji; Kimura, Katsumi

1984-07-01

Using a 5% mixture of NO in Ar in a supersonic free jet, in the present work we have carried out measurements of the total ion current in the 380-385 nm laser wavelength region. We have also measured photoelectron kinetic energy spectra at individual ion current peaks. In the ion-current spectrum we have observed a new vibrational progression which consists of four peaks in the wavelength region longer than the peak of the two-photon transition of the free NO molecule NO(X, v″=0) →2hν NO(C,v'=0). It has been concluded that the new ion-current peaks are attributed to bound-to-bound transitions of the Ar-NO van der Waals complex from its ground state to the two-photon resonant state expressed by Ar-NO*(C 2Π, v'=0), in which the NO component is in the 3p Rydberg state. The whole resonant ionization process studied may be expressed by Ar-NO(X, v″=0) →2hνAr-NO*(C, v'=0) →hν Ar-NO+(X, v+=0). Each ion-current peak separation is about 50 cm-1, which may correspond to the frequency of the Ar-NO intermolecular stretching vibration, showing a strong anharmonicity. The dissociation energy (D0) of the Ar-NO*(C 2Π) state has been found to be 0.055±0.001 eV. From the photoelectron spectra, we also conclude that the adiabatic ionization energy of Ar-NO is Ia =9.148±0.005 eV and the dissociation energy of the Ar-NO+(X 1Σ) ion is D0=0.129±0.005 eV.

Connection between optimal control theory and adiabatic-passage techniques in quantum systems

NASA Astrophysics Data System (ADS)

Assémat, E.; Sugny, D.

2012-08-01

This work explores the relationship between optimal control theory and adiabatic passage techniques in quantum systems. The study is based on a geometric analysis of the Hamiltonian dynamics constructed from Pontryagin's maximum principle. In a three-level quantum system, we show that the stimulated Raman adiabatic passage technique can be associated to a peculiar Hamiltonian singularity. One deduces that the adiabatic pulse is solution of the optimal control problem only for a specific cost functional. This analysis is extended to the case of a four-level quantum system.

Performance of indirectly driven capsule implosions on the National Ignition Facility using adiabat-shaping

DOE PAGES

Robey, H. F.; Smalyuk, V. A.; Milovich, J. L.; ...

2016-04-01

A series of indirectly driven capsule implosions has been performed on the National Ignition Facility to assess the relative contributions of ablation-front instability growth vs. fuel compression on implosion performance. Laser pulse shapes for both low and high-foot pulses were modified to vary ablation-front growth & fuel adiabat, separately and controllably. Two principal conclusions are drawn from this study: 1) It is shown that an increase in laser picket energy reduces ablation-front instability growth in low-foot implosions resulting in a substantial (3-10X) increase in neutron yield with no loss of fuel compression. 2.) It is shown that a decrease inmore » laser trough power reduces the fuel adiabat in high-foot implosions results in a significant (36%) increase in fuel compression together with no reduction in neutron yield. These results taken collectively bridge the space between the higher compression low-foot results and the higher yield high-foot results.« less

Torsional energy levels of CH₃OH⁺/CH₃OD⁺/CD₃OD⁺ studied by zero-kinetic energy photoelectron spectroscopy and theoretical calculations.

PubMed

Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang

2014-10-14

The torsional energy levels of CH3OH(+), CH3OD(+), and CD3OD(+) have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH3OH, CH3OD, and CD3OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm(-1), which is about half of that of the neutral (340 cm(-1)). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C-O stretch vibrational energy level for CD3OD(+) has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C-O stretch vibration indicate a strong torsion-vibration coupling.

Wigner phase space distribution via classical adiabatic switching

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bose, Amartya; Makri, Nancy; Department of Physics, University of Illinois, 1110 W. Green Street, Urbana, Illinois 61801

2015-09-21

Evaluation of the Wigner phase space density for systems of many degrees of freedom presents an extremely demanding task because of the oscillatory nature of the Fourier-type integral. We propose a simple and efficient, approximate procedure for generating the Wigner distribution that avoids the computational difficulties associated with the Wigner transform. Starting from a suitable zeroth-order Hamiltonian, for which the Wigner density is available (either analytically or numerically), the phase space distribution is propagated in time via classical trajectories, while the perturbation is gradually switched on. According to the classical adiabatic theorem, each trajectory maintains a constant action if themore » perturbation is switched on infinitely slowly. We show that the adiabatic switching procedure produces the exact Wigner density for harmonic oscillator eigenstates and also for eigenstates of anharmonic Hamiltonians within the Wentzel-Kramers-Brillouin (WKB) approximation. We generalize the approach to finite temperature by introducing a density rescaling factor that depends on the energy of each trajectory. Time-dependent properties are obtained simply by continuing the integration of each trajectory under the full target Hamiltonian. Further, by construction, the generated approximate Wigner distribution is invariant under classical propagation, and thus, thermodynamic properties are strictly preserved. Numerical tests on one-dimensional and dissipative systems indicate that the method produces results in very good agreement with those obtained by full quantum mechanical methods over a wide temperature range. The method is simple and efficient, as it requires no input besides the force fields required for classical trajectory integration, and is ideal for use in quasiclassical trajectory calculations.« less

Electron-impact-ionization dynamics of S F6

NASA Astrophysics Data System (ADS)

Bull, James N.; Lee, Jason W. L.; Vallance, Claire

2017-10-01

A detailed understanding of the dissociative electron ionization dynamics of S F6 is important in the modeling and tuning of dry-etching plasmas used in the semiconductor manufacture industry. This paper reports a crossed-beam electron ionization velocity-map imaging study on the dissociative ionization of cold S F6 molecules, providing complete, unbiased kinetic energy distributions for all significant product ions. Analysis of these distributions suggests that fragmentation following single ionization proceeds via formation of S F5 + or S F3 + ions that then dissociate in a statistical manner through loss of F atoms or F2, until most internal energy has been liberated. Similarly, formation of stable dications is consistent with initial formation of S F4 2 + ions, which then dissociate on a longer time scale. These data allow a comparison between electron ionization and photoionization dynamics, revealing similar dynamical behavior. In parallel with the ion kinetic energy distributions, the velocity-map imaging approach provides a set of partial ionization cross sections for all detected ionic fragments over an electron energy range of 50-100 eV, providing partial cross sections for S2 +, and enables the cross sections for S F4 2 + from S F+ to be resolved.

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. PMID:28397793

Bridging Quantum, Classical and Stochastic Shortcuts to Adiabaticity

NASA Astrophysics Data System (ADS)

Patra, Ayoti

Adiabatic invariants - quantities that are preserved under the slow driving of a system's external parameters - are important in classical mechanics, quantum mechanics and thermodynamics. Adiabatic processes allow a system to be guided to evolve to a desired final state. However, the slow driving of a quantum system makes it vulnerable to environmental decoherence, and for both quantum and classical systems, it is often desirable and time-efficient to speed up a process. Shortcuts to adiabaticity are strategies for preserving adiabatic invariants under rapid driving, typically by means of an auxiliary field that suppresses excitations, otherwise generated during rapid driving. Several theoretical approaches have been developed to construct such shortcuts. In this dissertation we focus on two different approaches, namely counterdiabatic driving and fast-forward driving, which were originally developed for quantum systems. The counterdiabatic approach introduced independently by Dermirplak and Rice [J. Phys. Chem. A, 107:9937, 2003], and Berry [J. Phys. A: Math. Theor., 42:365303, 2009] formally provides an exact expression for the auxiliary Hamiltonian, which however is abstract and difficult to translate into an experimentally implementable form. By contrast, the fast-forward approach developed by Masuda and Nakamura [Proc. R. Soc. A, 466(2116):1135, 2010] provides an auxiliary potential that may be experimentally implementable but generally applies only to ground states. The central theme of this dissertation is that classical shortcuts to adiabaticity can provide useful physical insights and lead to experimentally implementable shortcuts for analogous quantum systems. We start by studying a model system of a tilted piston to provide a proof of principle that quantum shortcuts can successfully be constructed from their classical counterparts. In the remainder of the dissertation, we develop a general approach based on flow-fields which produces simple expressions

Amorphous silicon ionizing particle detectors

DOEpatents

Street, Robert A.; Mendez, Victor P.; Kaplan, Selig N.

1988-01-01

Amorphous silicon ionizing particle detectors having a hydrogenated amorphous silicon (a--Si:H) thin film deposited via plasma assisted chemical vapor deposition techniques are utilized to detect the presence, position and counting of high energy ionizing particles, such as electrons, x-rays, alpha particles, beta particles and gamma radiation.

An adiabatic spectroscopic investigation of the CsRb system in ground and numerous excited states

NASA Astrophysics Data System (ADS)

Souissi, Hanen; Jellali, Soulef; Maha, Chaieb; Habli, Héla; Oujia, Brahim; Gadéa, Florent Xavier

2017-10-01

Via ab-initio approximations, we investigate the electronic and structural features of the CsRb molecule. Adiabatic potential energy curves of 261,3Σ+, 181,3Π and 61,3Δ electronic states with their derived spectroscopic constants as well as vibrational levels spacing have been carried out and well explained. Our approach is founded on an Effective Core Potential (ECP) describing the valence electrons of the system. Using a large Gaussian basis set, the full valence Configuration Interaction can be applied easily on the two-effective valence electrons of the CsRb system. Furthermore, a detailed analysis of the electric dipolar properties has been made through the investigation of both permanent and transition dipole moments (PDM and TDM). It is significant that the ionic character connected with electron transfer that is linked to Cs+ Rb- state has been clearly illustrated in the adiabatic permanent dipole moment.

Adiabatic leakage elimination operator in an experimental framework

NASA Astrophysics Data System (ADS)

Wang, Zhao-Ming; Byrd, Mark S.; Jing, Jun; Wu, Lian-Ao

2018-06-01

Adiabatic evolution is used in a variety of quantum information processing tasks. However, the elimination of errors is not as well developed as it is for circuit model processing. Here, we present a strategy to improve the performance of a quantum adiabatic process by adding leakage elimination operators (LEOs) to the evolution. These are a sequence of pulse controls acting in an adiabatic subspace to eliminate errors by suppressing unwanted transitions. Using the Feshbach P Q partitioning technique, we obtain an analytical solution for a set of pulse controls. The effectiveness of the LEO is independent of the specific form of the pulse but depends on the average frequency of the control function. By observing that the evolution of the target eigenstate is governed by a periodic function appearing in the integral of the control function, we show that control parameters can be chosen in such a way that the instantaneous eigenstates of the system are unchanged, yet a speedup can be achieved by suppressing transitions. Furthermore, we give the exact expression of the control function for a counter unitary transformation to be used in experiments which provides a clear physical meaning for the LEO, aiding in the implementation.

Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search.

PubMed

Sai, Linwei; Tang, Lingli; Zhao, Jijun; Wang, Jun; Kumar, Vijay

2011-11-14

The ground state structures of neutral and anionic clusters of Na(n)Si(m) (1 ≤ n ≤ 3, 1 ≤ m ≤ 11) have been determined using genetic algorithm incorporated in first principles total energy code. The size dependence of the structural and electronic properties is discussed in detail. It is found that the lowest-energy structures of Na(n)Si(m) clusters resemble those of the pure Si clusters. Interestingly, Na atoms in neutral Na(n)Si(m) clusters are usually well separated by the Si(m) skeleton, whereas Na atoms can form Na-Na bonds in some anionic clusters. The ionization potentials, adiabatic electron affinities, and photoelectron spectra are also calculated and the results compare well with the experimental data. © 2011 American Institute of Physics

Quantum dynamics by the constrained adiabatic trajectory method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leclerc, A.; Jolicard, G.; Guerin, S.

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 exploredmore » through simple examples.« less

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

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.

Amorphous silicon ionizing particle detectors

DOEpatents

Street, R.A.; Mendez, V.P.; Kaplan, S.N.

1988-11-15

Amorphous silicon ionizing particle detectors having a hydrogenated amorphous silicon (a--Si:H) thin film deposited via plasma assisted chemical vapor deposition techniques are utilized to detect the presence, position and counting of high energy ionizing particles, such as electrons, x-rays, alpha particles, beta particles and gamma radiation. 15 figs.

Non-adiabatic holonomic quantum computation in linear system-bath coupling

PubMed Central

Sun, Chunfang; Wang, Gangcheng; Wu, Chunfeng; Liu, Haodi; Feng, Xun-Li; Chen, Jing-Ling; Xue, Kang

2016-01-01

Non-adiabatic holonomic quantum computation in decoherence-free subspaces protects quantum information from control imprecisions and decoherence. For the non-collective decoherence that each qubit has its own bath, we show the implementations of two non-commutable holonomic single-qubit gates and one holonomic nontrivial two-qubit gate that compose a universal set of non-adiabatic holonomic quantum gates in decoherence-free-subspaces of the decoupling group, with an encoding rate of . The proposed scheme is robust against control imprecisions and the non-collective decoherence, and its non-adiabatic property ensures less operation time. We demonstrate that our proposed scheme can be realized by utilizing only two-qubit interactions rather than many-qubit interactions. Our results reduce the complexity of practical implementation of holonomic quantum computation in experiments. We also discuss the physical implementation of our scheme in coupled microcavities. PMID:26846444

Non-adiabatic holonomic quantum computation in linear system-bath coupling.

PubMed

Sun, Chunfang; Wang, Gangcheng; Wu, Chunfeng; Liu, Haodi; Feng, Xun-Li; Chen, Jing-Ling; Xue, Kang

2016-02-05

Non-adiabatic holonomic quantum computation in decoherence-free subspaces protects quantum information from control imprecisions and decoherence. For the non-collective decoherence that each qubit has its own bath, we show the implementations of two non-commutable holonomic single-qubit gates and one holonomic nontrivial two-qubit gate that compose a universal set of non-adiabatic holonomic quantum gates in decoherence-free-subspaces of the decoupling group, with an encoding rate of (N - 2)/N. The proposed scheme is robust against control imprecisions and the non-collective decoherence, and its non-adiabatic property ensures less operation time. We demonstrate that our proposed scheme can be realized by utilizing only two-qubit interactions rather than many-qubit interactions. Our results reduce the complexity of practical implementation of holonomic quantum computation in experiments. We also discuss the physical implementation of our scheme in coupled microcavities.

Theoretical study of γ-aminobutyric acid conformers: Intramolecular interactions and ionization energies

NASA Astrophysics Data System (ADS)

Wang, Ke-Dong; Wang, Mei-Ting; Meng, Ju

2014-10-01

Allowing for all combinations of internal single-bond rotamers, 1,296 unique trial structures of γ-Aminobutyric acid (GABA) are obtained. All of these structures are optimized at the M06-2X level of theory and a total of 68 local minimal conformers are found. The nine low-lying conformers are used for further studies. According to the calculated relative Gibbs free energies at M06-2X level of theory, we find that the dispersion is important for the relative energy of GABA. The intramolecular hydrogen bonds and hyperconjugative interaction and their effects on the conformational stability are studied. The results show that both of them have great influence on the conformers. The vertical ionization energies (VIE) are calculated and match the experimental data well. The results show that the neutral GABA in the gas phase is a multi-conformer system and at least four conformations exist.

High-Sensitivity Ionization Trace-Species Detector

NASA Technical Reports Server (NTRS)

Bernius, Mark T.; Chutjian, Ara

1990-01-01

Features include high ion-extraction efficiency, compactness, and light weight. Improved version of previous ionization detector features in-line geometry that enables extraction of almost every ion from region of formation. Focusing electrodes arranged and shaped into compact system of space-charge-limited reversal electron optics and ion-extraction optics. Provides controllability of ionizing electron energies, greater efficiency of ionization, and nearly 100 percent ion-collection efficiency.

Adiabatic Theorem for Quantum Spin Systems

NASA Astrophysics Data System (ADS)

Bachmann, S.; De Roeck, W.; Fraas, M.

2017-08-01

The first proof of the quantum adiabatic theorem was given as early as 1928. Today, this theorem is increasingly applied in a many-body context, e.g., in quantum annealing and in studies of topological properties of matter. In this setup, the rate of variation ɛ of local terms is indeed small compared to the gap, but the rate of variation of the total, extensive Hamiltonian, is not. Therefore, applications to many-body systems are not covered by the proofs and arguments in the literature. In this Letter, we prove a version of the adiabatic theorem for gapped ground states of interacting quantum spin systems, under assumptions that remain valid in the thermodynamic limit. As an application, we give a mathematical proof of Kubo's linear response formula for a broad class of gapped interacting systems. We predict that the density of nonadiabatic excitations is exponentially small in the driving rate and the scaling of the exponent depends on the dimension.

First-Order Phase Transition in the Quantum Adiabatic Algorithm

DTIC Science & Technology

2010-01-14

London) 400, 133 (1999). [19] T. Jörg, F. Krzakala, G . Semerjian, and F. Zamponi, arXiv:0911.3438. PRL 104, 020502 (2010) P HY S I CA L R EV I EW LE T T E R S week ending 15 JANUARY 2010 020502-4 ...Box 12211 Research Triangle Park, NC 27709-2211 15. SUBJECT TERMS Quantum Adiabatic Algorithm, Monte Carlo, Quantum Phase Transition A. P . Young, V...documentation. Approved for public release; distribution is unlimited. ... 56290.2-PH-QC First-Order Phase Transition in the Quantum Adiabatic Algorithm A. P

Adiabatic invariance with first integrals of motion

NASA Astrophysics Data System (ADS)

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.

Adiabatic Compression Sensitivity of AF-M315E (Briefing Charts)

DTIC Science & Technology

2015-07-27

Charts 3. DATES COVERED (From - To) July 2015-July 2015 4. TITLE AND SUBTITLE Adiabatic Compression Sensitivity of AF - M315E (Briefing Charts) 5a...PA#15402. 14. ABSTRACT The Air Force Research Laboratory developed monopropellant, AF - M315E , has been selected for demonstration under the NASA...Pollux Drive, Edwards AFB, CA 93524-7048. Adiabatic Compression Sensitivity of AF - M315E Phu Quach ERC, Incorporated Air Force Research Laboratory

Coupled thermal, electrical, and fluid flow analyses of AMTEC multitube cell with adiabatic side wall

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schock, A.; Or, C.; Noravian, H.

1997-01-01

The paper describes a novel OSC-generated methodology for analyzing the performance of multitube AMTEC (Alkali Metal Thermal-to-Electrical Conversion) cells, which are under development by AMPS (Advanced Modular Power Systems, Inc.) for the Air Force Phillips Laboratory (AFPL) and NASA{close_quote}s Jet Propulsion Laboratory (JPL), for possible application to the Pluto Express and other space missions. The OSC study was supported by the Department of Energy (DOE), and was strongly encouraged by JPL, AFPL, and AMPS. It resulted in an iterative procedure for the coupled solution of the interdependent thermal, electrical, and fluid flow differential and integral equations governing the performance ofmore » AMTEC cells and generators. The paper clarifies the OSC procedure by presenting detailed results of its application to an illustrative example of a converter cell with an adiabatic side wall, including the non-linear axial variation of temperature, pressure, open-circuit voltage, interelectrode voltage, current density, axial current, sodium mass flow, and power density. The next paper in these proceedings describes parametric results obtained by applying the same procedure to variations of the baseline adiabatic converter design, culminating in an OSC-recommended revised cell design. A subsequent paper in these proceedings extends the procedure to analyze a variety of OSC-designed radioisotope-heated generators employing non-adiabatic multitube AMTEC cells. {copyright} {ital 1997 American Institute of Physics.}« less

An improved quasi-diabatic representation of the 1, 2, 3{sup 1}A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Xiaolei, E-mail: virtualzx@gmail.com; Malbon, Christopher L., E-mail: clmalbon@gmail.com; Yarkony, David R., E-mail: yarkony@jhu.edu

2016-03-28

In a recent work we constructed a quasi-diabatic representation, H{sup d}, of the 1, 2, 3{sup 1}A adiabatic states of phenol from high level multireference single and double excitation configuration interaction electronic structure data, energies, energy gradients, and derivative couplings. That H{sup d} accurately describes surface minima, saddle points, and also regions of strong nonadiabatic interactions, reproducing the locus of conical intersection seams and the coordinate dependence of the derivative couplings. The present work determines the accuracy of H{sup d} for describing phenol photodissociation. Additionally, we demonstrate that a modest energetic shift of two diabats yields a quantifiably more accuratemore » H{sup d} compared with experimental energetics. The analysis shows that in favorable circumstances it is possible to use single point energies obtained from the most reliable electronic structure methods available, including methods for which the energy gradients and derivative couplings are not available, to improve the quality of a global representation of several coupled potential energy surfaces. Our data suggest an alternative interpretation of kinetic energy release measurements near λ{sub phot} ∼ 248 nm.« less

Experimental and theoretical triple differential cross sections for electron-impact ionization of Ar (3p) for equal energy final state electrons

NASA Astrophysics Data System (ADS)

Amami, Sadek; Ozer, Zehra N.; Dogan, Mevlut; Yavuz, Murat; Varol, Onur; Madison, Don

2016-09-01

There have been several studies of electron-impact ionization of inert gases for asymmetric final state energy sharing and normally one electron has an energy significantly higher than the other. However, there have been relatively few studies examining equal energy final state electrons. Here we report experimental and theoretical triple differential cross sections for electron impact ionization of Ar (3p) for equal energy sharing of the outgoing electrons. Previous experimental results combined with some new measurements are compared with distorted wave born approximation (DWBA) results, DWBA results using the Ward-Macek (WM) approximation for the post collision interaction (PCI), and three-body distorted wave (3DW) which includes PCI without approximation. The results show that it is crucially important to include PCI in the calculation particularly for lower energies and that the WM approximation is valid only for high energies. The 3DW, on the other hand, is in reasonably good agreement with data down to fairly low energies.

Geometrizing adiabatic quantum computation

NASA Astrophysics Data System (ADS)

Rezakhani, Ali; Kuo, Wan-Jung; Hamma, Alioscia; Lidar, Daniel; Zanardi, Paolo

2010-03-01

A time-optimal approach to adiabatic quantum computation (AQC) is formulated. The corresponding natural Riemannian metric is also derived, through which AQC can be understood as the problem of finding a geodesic on the manifold of control parameters. We demonstrate this geometrization through some examples, where we show that it leads to improved performance of AQC, and sheds light on the roles of entanglement and curvature of the control manifold in algorithmic performance. The underlying connection with quantum phase transitions is also explored.

Adiabatic out-of-equilibrium solutions to the Boltzmann equation in warm inflation

NASA Astrophysics Data System (ADS)

Bastero-Gil, Mar; Berera, Arjun; Ramos, Rudnei O.; Rosa, João G.

2018-02-01

We show that, in warm inflation, the nearly constant Hubble rate and temperature lead to an adiabatic evolution of the number density of particles interacting with the thermal bath, even if thermal equilibrium cannot be maintained. In this case, the number density is suppressed compared to the equilibrium value but the associated phase-space distribution retains approximately an equilibrium form, with a smaller amplitude and a slightly smaller effective temperature. As an application, we explicitly construct a baryogenesis mechanism during warm inflation based on the out-of-equilibrium decay of particles in such an adiabatically evolving state. We show that this generically leads to small baryon isocurvature perturbations, within the bounds set by the Planck satellite. These are correlated with the main adiabatic curvature perturbations but exhibit a distinct spectral index, which may constitute a smoking gun for baryogenesis during warm inflation. Finally, we discuss the prospects for other applications of adiabatically evolving out-of-equilibrium states.

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)

Excitation and Ionization Cross Sections for Electron-Beam Energy Deposition in High Temperature Air

DTIC Science & Technology

1987-07-09

are given and compared to existing experimental results or other theoretical approaches. This information can readily be used as input for a deposition...of the doubly-differential, singly- differential and total ionization cross sections which subsequently served to guide theoretical calculations on...coworkers have been leaders in developing a theoretical base for studying electron production and energy deposition in atmospheric gases such as He, N2

Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blair, Shamus A.; Thakkar, Ajit J., E-mail: ajit@unb.ca

2014-08-21

Semiquantitative relationships between the mean static dipole polarizability and other molecular properties such as the volume, ionization energy, electronegativity, hardness, and moments of momentum are explored. The relationships are tested using density functional theory computations on the 1641 neutral, ground-state, organic molecules in the TABS database. The best polarizability approximations have median errors under 5%.

Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties.

PubMed

Blair, Shamus A; Thakkar, Ajit J

2014-08-21

Semiquantitative relationships between the mean static dipole polarizability and other molecular properties such as the volume, ionization energy, electronegativity, hardness, and moments of momentum are explored. The relationships are tested using density functional theory computations on the 1641 neutral, ground-state, organic molecules in the TABS database. The best polarizability approximations have median errors under 5%.

Possible modification of the cooling index of interstellar helium pickup ions by electron impact ionization in the inner heliosphere

NASA Astrophysics Data System (ADS)

Chen, Jun Hong; Bochsler, Peter; Möbius, Eberhard; Gloeckler, George

2014-09-01

Interstellar neutrals penetrating into the inner heliosphere are ionized by photoionization, charge exchange with solar wind ions, and electron impact ionization. These processes comprise the first step in the evolution of interstellar pickup ion (PUI) distributions. Typically, PUI distributions have been described in terms of velocity distribution functions that cool adiabatically under solar wind expansion, with a cooling index of 3/2. Recently, the cooling index has been determined experimentally in observations of He PUI distributions with Advanced Composition Explorer (ACE)/Solar Wind Ion Composition Spectrometer and found to vary substantially over the solar cycle. The experimental determination of the cooling index depends on the knowledge of the ionization rates and their spatial variation. Usually, ionization rates increase with 1/r2 as neutral particles approach the Sun, which is not exactly true for electron impact ionization, because the electron temperature increases with decreasing distance from the Sun due to the complexity of its distributions and different radial gradients in temperature. This different dependence on distance may become important in the study of the evolution of PUI distributions and is suspected as one of the potential reasons for the observed variation of the cooling index. Therefore, we investigate in this paper the impact of electron ionization on the variability of the cooling index. We find that the deviation of the electron ionization rate from the canonical 1/r2 behavior of other ionization processes plays only a minor role.

Optimal control of the power adiabatic stroke of an optomechanical heat engine.

PubMed

Bathaee, M; Bahrampour, A R

2016-08-01

We consider the power adiabatic stroke of the Otto optomechanical heat engine introduced in Phys. Rev. Lett. 112, 150602 (2014)PRLTAO0031-900710.1103/PhysRevLett.112.150602. We derive the maximum extractable work of both optomechanical normal modes in the minimum time while the system experiences quantum friction effects. We show that the total work done by the system in the power adiabatic stroke is optimized by a bang-bang control. The time duration of the power adiabatic stroke is of the order of the inverse of the effective optomechanical-coupling coefficient. The optimal phase-space trajectory of the Otto cycle for both optomechanical normal modes is also obtained.

Quantum trajectories for time-dependent adiabatic master equations

NASA Astrophysics Data System (ADS)

Yip, Ka Wa; Albash, Tameem; Lidar, Daniel A.

2018-02-01

We describe a quantum trajectories technique for the unraveling of the quantum adiabatic master equation in Lindblad form. By evolving a complex state vector of dimension N instead of a complex density matrix of dimension N2, simulations of larger system sizes become feasible. The cost of running many trajectories, which is required to recover the master equation evolution, can be minimized by running the trajectories in parallel, making this method suitable for high performance computing clusters. In general, the trajectories method can provide up to a factor N advantage over directly solving the master equation. In special cases where only the expectation values of certain observables are desired, an advantage of up to a factor N2 is possible. We test the method by demonstrating agreement with direct solution of the quantum adiabatic master equation for 8-qubit quantum annealing examples. We also apply the quantum trajectories method to a 16-qubit example originally introduced to demonstrate the role of tunneling in quantum annealing, which is significantly more time consuming to solve directly using the master equation. The quantum trajectories method provides insight into individual quantum jump trajectories and their statistics, thus shedding light on open system quantum adiabatic evolution beyond the master equation.

Energy-Dependent Ionization States of Shock-Accelerated Particles in the Solar Corona

NASA Technical Reports Server (NTRS)

Reames, Donald V.; Ng, C. K.; Tylka, A. J.

2000-01-01

We examine the range of possible energy dependence of the ionization states of ions that are shock-accelerated from the ambient plasma of the solar corona. If acceleration begins in a region of moderate density, sufficiently low in the corona, ions above about 0.1 MeV/amu approach an equilibrium charge state that depends primarily upon their speed and only weakly on the plasma temperature. We suggest that the large variations of the charge states with energy for ions such as Si and Fe observed in the 1997 November 6 event are consistent with stripping in moderately dense coronal. plasma during shock acceleration. In the large solar-particle events studied previously, acceleration occurs sufficiently high in the corona that even Fe ions up to 600 MeV/amu are not stripped of electrons.

High resolution electron energy loss spectroscopy of spin waves in ultra-thin film - The return of the adiabatic approximation?

NASA Astrophysics Data System (ADS)

Ibach, Harald

2014-12-01

The paper reports on recent considerable improvements in electron energy loss spectroscopy (EELS) of spin waves in ultra-thin films. Spin wave spectra with 4 meV resolution are shown. The high energy resolution enables the observation of standing modes in ultra-thin films in the wave vector range of 0.15 Å- 1 < q|| < 0.3 Å- 1. In this range, Landau damping is comparatively small and standing spin wave modes are well-defined Lorentzians for which the adiabatic approximation is well suited, an approximation which was rightly dismissed by Mills and collaborators for spin waves near the Brillouin zone boundary. With the help of published exchange coupling constants, the Heisenberg model, and a simple model for the spectral response function, experimental spectra for Co-films on Cu(100) as well as for Co films capped with further copper layers are successfully simulated. It is shown that, depending on the wave vector and film thickness, the most prominent contribution to the spin wave spectrum may come from the first standing mode, not from the so-called surface mode. In general, the peak position of a low-resolution spin wave spectrum does not correspond to a single mode. A discussion of spin waves based on the "dispersion" of the peak positions in low resolution spectra is therefore subject to errors.

Experimental Determination of the Ionization Energies of MoSe 2, WS 2, and MoS 2 on SiO 2 Using Photoemission Electron Microscopy

DOE PAGES

Keyshar, Kunttal; Berg, Morgann; Zhang, Xiang; ...

2017-07-19

Here, the values of the ionization energies of transition metal dichalcogenides (TMDs) are needed to assess their potential usefulness in semiconductor heterojunctions for high-performance optoelectronics. Here, we report on the systematic determination of ionization energies for three prototypical TMD monolayers (MoSe 2, WS 2, and MoS 2) on SiO 2 using photoemission electron microscopy with deep ultraviolet illumination. The ionization energy displays a progressive decrease from MoS 2, to WS 2, to MoSe 2, in agreement with predictions of density functional theory calculations. Combined with the measured energy positions of the valence band edge at the Brillouin zone center, wemore » deduce that, in the absence of interlayer coupling, a vertical heterojunction comprising any of the three TMD monolayers would form a staggered (type-II) band alignment. This band alignment could give rise to long-lived interlayer excitons that are potentially useful for valleytronics or efficient electron–hole separation in photovoltaics.« less

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…

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.

Experimental optimization of directed field ionization

NASA Astrophysics Data System (ADS)

Liu, Zhimin Cheryl; Gregoric, Vincent C.; Carroll, Thomas J.; Noel, Michael W.

2017-04-01

The state distribution of an ensemble of Rydberg atoms is commonly measured using selective field ionization. The resulting time resolved ionization signal from a single energy eigenstate tends to spread out due to the multiple avoided Stark level crossings atoms must traverse on the way to ionization. The shape of the ionization signal can be modified by adding a perturbation field to the main field ramp. Here, we present experimental results of the manipulation of the ionization signal using a genetic algorithm. We address how both the genetic algorithm and the experimental parameters were adjusted to achieve an optimized result. This work was supported by the National Science Foundation under Grants No. 1607335 and No. 1607377.

Ultrafast adiabatic quantum algorithm for the NP-complete exact cover problem

PubMed Central

Wang, Hefeng; Wu, Lian-Ao

2016-01-01

An adiabatic quantum algorithm may lose quantumness such as quantum coherence entirely in its long runtime, and consequently the expected quantum speedup of the algorithm does not show up. Here we present a general ultrafast adiabatic quantum algorithm. We show that by applying a sequence of fast random or regular signals during evolution, the runtime can be reduced substantially, whereas advantages of the adiabatic algorithm remain intact. We also propose a randomized Trotter formula and show that the driving Hamiltonian and the proposed sequence of fast signals can be implemented simultaneously. We illustrate the algorithm by solving the NP-complete 3-bit exact cover problem (EC3), where NP stands for nondeterministic polynomial time, and put forward an approach to implementing the problem with trapped ions. PMID:26923834

Lower bound on the time complexity of local adiabatic evolution

NASA Astrophysics Data System (ADS)

Chen, Zhenghao; Koh, Pang Wei; Zhao, Yan

2006-11-01

The adiabatic theorem of quantum physics has been, in recent times, utilized in the design of local search quantum algorithms, and has been proven to be equivalent to standard quantum computation, that is, the use of unitary operators [D. Aharonov in Proceedings of the 45th Annual Symposium on the Foundations of Computer Science, 2004, Rome, Italy (IEEE Computer Society Press, New York, 2004), pp. 42-51]. Hence, the study of the time complexity of adiabatic evolution algorithms gives insight into the computational power of quantum algorithms. In this paper, we present two different approaches of evaluating the time complexity for local adiabatic evolution using time-independent parameters, thus providing effective tests (not requiring the evaluation of the entire time-dependent gap function) for the time complexity of newly developed algorithms. We further illustrate our tests by displaying results from the numerical simulation of some problems, viz. specially modified instances of the Hamming weight problem.

Bifurcation-based adiabatic quantum computation with a nonlinear oscillator network.

PubMed

Goto, Hayato

2016-02-22

The dynamics of nonlinear systems qualitatively change depending on their parameters, which is called bifurcation. A quantum-mechanical nonlinear oscillator can yield a quantum superposition of two oscillation states, known as a Schrödinger cat state, via quantum adiabatic evolution through its bifurcation point. Here we propose a quantum computer comprising such quantum nonlinear oscillators, instead of quantum bits, to solve hard combinatorial optimization problems. The nonlinear oscillator network finds optimal solutions via quantum adiabatic evolution, where nonlinear terms are increased slowly, in contrast to conventional adiabatic quantum computation or quantum annealing, where quantum fluctuation terms are decreased slowly. As a result of numerical simulations, it is concluded that quantum superposition and quantum fluctuation work effectively to find optimal solutions. It is also notable that the present computer is analogous to neural computers, which are also networks of nonlinear components. Thus, the present scheme will open new possibilities for quantum computation, nonlinear science, and artificial intelligence.

Bifurcation-based adiabatic quantum computation with a nonlinear oscillator network

PubMed Central

Goto, Hayato

2016-01-01

The dynamics of nonlinear systems qualitatively change depending on their parameters, which is called bifurcation. A quantum-mechanical nonlinear oscillator can yield a quantum superposition of two oscillation states, known as a Schrödinger cat state, via quantum adiabatic evolution through its bifurcation point. Here we propose a quantum computer comprising such quantum nonlinear oscillators, instead of quantum bits, to solve hard combinatorial optimization problems. The nonlinear oscillator network finds optimal solutions via quantum adiabatic evolution, where nonlinear terms are increased slowly, in contrast to conventional adiabatic quantum computation or quantum annealing, where quantum fluctuation terms are decreased slowly. As a result of numerical simulations, it is concluded that quantum superposition and quantum fluctuation work effectively to find optimal solutions. It is also notable that the present computer is analogous to neural computers, which are also networks of nonlinear components. Thus, the present scheme will open new possibilities for quantum computation, nonlinear science, and artificial intelligence. PMID:26899997

Adiabatic two-qubit state preparation in a superconducting qubit system

NASA Astrophysics Data System (ADS)

Filipp, Stefan; Ganzhorn, Marc; Egger, Daniel; Fuhrer, Andreas; Moll, Nikolaj; Mueller, Peter; Roth, Marco; Schmidt, Sebastian

The adiabatic transport of a quantum system from an initial eigenstate to its final state while remaining in the instantaneous eigenstate of the driving Hamiltonian can be used for robust state preparation. With control over both qubit frequencies and qubit-qubit couplings this method can be used to drive the system from initially trivial eigenstates of the uncoupled qubits to complex entangled multi-qubit states. In the context of quantum simulation, the final state may encode a non-trivial ground-state of a complex molecule or, in the context of adiabatic quantum computing, the solution to an optimization problem. Here, we present experimental results on a system comprising fixed-frequency superconducting transmon qubits and a tunable coupler to adjust the qubit-qubit coupling via parametric frequency modulation. We realize different types of interaction by adjusting the frequency of the modulation. A slow variation of drive amplitude and phase leads to an adiabatic steering of the system to its final state showing entanglement between the qubits.

Bifurcation-based adiabatic quantum computation with a nonlinear oscillator network

NASA Astrophysics Data System (ADS)

Goto, Hayato

2016-02-01

The dynamics of nonlinear systems qualitatively change depending on their parameters, which is called bifurcation. A quantum-mechanical nonlinear oscillator can yield a quantum superposition of two oscillation states, known as a Schrödinger cat state, via quantum adiabatic evolution through its bifurcation point. Here we propose a quantum computer comprising such quantum nonlinear oscillators, instead of quantum bits, to solve hard combinatorial optimization problems. The nonlinear oscillator network finds optimal solutions via quantum adiabatic evolution, where nonlinear terms are increased slowly, in contrast to conventional adiabatic quantum computation or quantum annealing, where quantum fluctuation terms are decreased slowly. As a result of numerical simulations, it is concluded that quantum superposition and quantum fluctuation work effectively to find optimal solutions. It is also notable that the present computer is analogous to neural computers, which are also networks of nonlinear components. Thus, the present scheme will open new possibilities for quantum computation, nonlinear science, and artificial intelligence.

Measurement of the first ionization potential of astatine by laser ionization spectroscopy

PubMed Central

Rothe, S.; Andreyev, A. N.; Antalic, S.; Borschevsky, A.; Capponi, L.; Cocolios, T. E.; De Witte, H.; Eliav, E.; Fedorov, D. V.; Fedosseev, V. N.; Fink, D. A.; Fritzsche, S.; Ghys, L.; Huyse, M.; Imai, N.; Kaldor, U.; Kudryavtsev, Yuri; Köster, U.; Lane, J. F. W.; Lassen, J.; Liberati, V.; Lynch, K. M.; Marsh, B. A.; Nishio, K.; Pauwels, D.; Pershina, V.; Popescu, L.; Procter, T. J.; Radulov, D.; Raeder, S.; Rajabali, M. M.; Rapisarda, E.; Rossel, R. E.; Sandhu, K.; Seliverstov, M. D.; Sjödin, A. M.; Van den Bergh, P.; Van Duppen, P.; Venhart, M.; Wakabayashi, Y.; Wendt, K. D. A.

2013-01-01

The radioactive element astatine exists only in trace amounts in nature. Its properties can therefore only be explored by study of the minute quantities of artificially produced isotopes or by performing theoretical calculations. One of the most important properties influencing the chemical behaviour is the energy required to remove one electron from the valence shell, referred to as the ionization potential. Here we use laser spectroscopy to probe the optical spectrum of astatine near the ionization threshold. The observed series of Rydberg states enabled the first determination of the ionization potential of the astatine atom, 9.31751(8) eV. New ab initio calculations are performed to support the experimental result. The measured value serves as a benchmark for quantum chemistry calculations of the properties of astatine as well as for the theoretical prediction of the ionization potential of superheavy element 117, the heaviest homologue of astatine. PMID:23673620

Adiabatic excitation for 31 P MR spectroscopy in the human heart at 7 T: A feasibility study.

PubMed

Valkovič, Ladislav; Clarke, William T; Purvis, Lucian A B; Schaller, Benoit; Robson, Matthew D; Rodgers, Christopher T

2017-11-01

Phosphorus magnetic resonance spectroscopy ( 31 P-MRS) provides a unique tool for assessing cardiac energy metabolism, often quantified using the phosphocreatine (PCr)/adenosine triphosphate (ATP) ratio. Surface coils are typically used for excitation for 31 P-MRS, but they create an inhomogeneous excitation field across the myocardium, producing undesirable, spatially varying partial saturation. Therefore, we implemented adiabatic excitation in a 3D chemical shift imaging (CSI) sequence for cardiac 31 P-MRS at 7 Tesla (T). We optimized an adiabatic half passage pulse with bandwidth sufficient to excite PCr and γ-ATP together. In addition, the CSI sequence was modified to allow interleaved excitation of PCr and γ-ATP, then 2,3-DPG, to enable PCr/ATP determination with blood correction. Nine volunteers were scanned at 2 transmit voltages to confirm that measured PCr/ATP was independent of B1+ (i.e. over the adiabatic threshold). Six septal voxels were evaluated for each volunteer. Phantom experiments showed that adiabatic excitation can be reached at the depth of the heart using our pulse. The mean evaluated cardiac PCr/ATP ratio from all 9 volunteers corrected for blood signal was 2.14 ± 0.16. Comparing the two acquisitions with different voltages resulted in a minimal mean difference of -0.005. Adiabatic excitation is possible in the human heart at 7 T, and gives consistent PCr/ATP ratios. Magn Reson Med 78:1667-1673, 2017. © 2016 The Authors Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. © 2016 The Authors Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine.

Accuracy of the adiabatic-impulse approximation for closed and open quantum systems

NASA Astrophysics Data System (ADS)

Tomka, Michael; Campos Venuti, Lorenzo; Zanardi, Paolo

2018-03-01

We study the adiabatic-impulse approximation (AIA) as a tool to approximate the time evolution of quantum states when driven through a region of small gap. Such small-gap regions are a common situation in adiabatic quantum computing and having reliable approximations is important in this context. The AIA originates from the Kibble-Zurek theory applied to continuous quantum phase transitions. The Kibble-Zurek mechanism was developed to predict the power-law scaling of the defect density across a continuous quantum phase transition. Instead, here we quantify the accuracy of the AIA via the trace norm distance with respect to the exact evolved state. As expected, we find that for short times or fast protocols, the AIA outperforms the simple adiabatic approximation. However, for large times or slow protocols, the situation is actually reversed and the AIA provides a worse approximation. Nevertheless, we found a variation of the AIA that can perform better than the adiabatic one. This counterintuitive modification consists in crossing the region of small gap twice. Our findings are illustrated by several examples of driven closed and open quantum systems.

Zero kinetic energy spectroscopy: mass-analyzed threshold ionization spectra of chromium sandwich complexes with alkylbenzenes, (η(6)-RPh)(2)Cr (R = Me, Et, i-Pr, t-Bu).

PubMed

Ketkov, Sergey Y; Selzle, Heinrich L; Cloke, F Geoffrey N; Markin, Gennady V; Shevelev, Yury A; Domrachev, Georgy A; Schlag, Edward W

2010-10-28

For over 25 years zero kinetic energy (ZEKE) spectroscopy has yielded a rich foundation of high-resolution results of molecular ions. This was based on the discovery in the late 60's of long-lived ion states throughout the ionization continuum of molecular ions. Here, an example is chosen from another fundamental system pioneered at this university. The mass-analyzed threshold ionization (MATI) spectra of jet-cooled chromium bisarene complexes (η(6)-RPh)(2)Cr (R = Me (1), Et (2), i-Pr (3), and t-Bu (4)) have been measured and interpreted on the basis of DFT calculations. The MATI spectra of complexes 1 and 2 appear to reveal features arising from ionizations of the isomers formed by the rotation of one arene ring relative to the other. The 1 and 2 MATI spectra show two intense peaks corresponding to the 0(0)(0) ionizations with inverse intensity ratios. As indicated by the DFT calculations, the intensity ratio change on going from 1 to 2 results from different isomers contributing to each MATI peak. The ionization energies corresponding to the 0(0)(0) peaks are 42746 ± 5 and 42809 ± 5 cm(-1) for compound 1 and 42379 ± 5 and 42463 ± 5 cm(-1) for complex 2. The 1 and 2 spectra show also the weaker features representing transitions to the vibrationally excited cationic levels, the signals of individual rotamers being detected and assigned on the basis of calculated vibrational frequencies. The MATI spectra of compounds 3 and 4 reveal only one strong peak because of close ionization potentials of the isomers contributing to the MATI signal. The 3 and 4 ionization energies are 42104 ± 5 and 41917 ± 5 cm(-1), respectively. The precise values of ionization energies obtained from the MATI spectra reveal a nonlinear dependence of the IE on the number of Me groups in the alkyl substituents of (η(6)-RPh)(2)Cr. This can be explained by an increase in the molecular zero point energies on methylation of the substituents.

Calculating pH-dependent free energy of proteins by using Monte Carlo protonation probabilities of ionizable residues.

PubMed

Huang, Qiang; Herrmann, Andreas

2012-03-01

Protein folding, stability, and function are usually influenced by pH. And free energy plays a fundamental role in analysis of such pH-dependent properties. Electrostatics-based theoretical framework using dielectric solvent continuum model and solving Poisson-Boltzmann equation numerically has been shown to be very successful in understanding the pH-dependent properties. However, in this approach the exact computation of pH-dependent free energy becomes impractical for proteins possessing more than several tens of ionizable sites (e.g. > 30), because exact evaluation of the partition function requires a summation over a vast number of possible protonation microstates. Here we present a method which computes the free energy using the average energy and the protonation probabilities of ionizable sites obtained by the well-established Monte Carlo sampling procedure. The key feature is to calculate the entropy by using the protonation probabilities. We used this method to examine a well-studied protein (lysozyme) and produced results which agree very well with the exact calculations. Applications to the optimum pH of maximal stability of proteins and protein-DNA interactions have also resulted in good agreement with experimental data. These examples recommend our method for application to the elucidation of the pH-dependent properties of proteins.

An equation of state for partially ionized plasmas: The Coulomb contribution to the free energy

NASA Astrophysics Data System (ADS)

Kilcrease, D. P.; Colgan, J.; Hakel, P.; Fontes, C. J.; Sherrill, M. E.

2015-09-01

We have previously developed an equation of state (EOS) model called ChemEOS (Hakel and Kilcrease, Atomic Processes in Plasmas, Eds., J. Cohen et al., AIP, 2004) for a plasma of interacting ions, atoms and electrons. It is based on a chemical picture of the plasma and is derived from an expression for the Helmholtz free energy of the interacting species. All other equilibrium thermodynamic quantities are then obtained by minimizing this free energy subject to constraints, thus leading to a thermodynamically consistent EOS. The contribution to this free energy from the Coulomb interactions among the particles is treated using the method of Chabrier and Potekhin (Phys. Rev. E 58, 4941 (1998)) which we have adapted for partially ionized plasmas. This treatment is further examined and is found to give rise to unphysical behavior for various elements at certain values of the density and temperature where the Coulomb coupling begins to become significant and the atoms are partially ionized. We examine the source of this unphysical behavior and suggest corrections that produce acceptable results. The sensitivity of the thermodynamic properties and frequency-dependent opacity of iron is examined with and without these corrections. The corrected EOS is used to determine the fractional ion populations and level populations for a new generation of OPLIB low-Z opacity tables currently being prepared at Los Alamos National Laboratory with the ATOMIC code.

Spectrum and energy levels of six-times ionized yttrium (Y VII)

NASA Astrophysics Data System (ADS)

Reader, Joseph

2018-03-01

The spectrum of six-times ionized yttrium, Y VII, was photographed with a sliding-spark discharge on 10.7 m normal- and grazing-incidence spectrographs. The region of observation was 157-824 Å. The observations extend the known configurations 4s24p3, 4s4p4, 4p5, 4s24p25s, 4s24p26s to the nearly complete 4s24p24d configuration. Our results for 4s24p24d significantly revise results of Rahimullah et al (1978 Phys. Scr. 18 96); Ateqad et al (1984 J. Phys. B: At. Mol. Phys. 17 4617). A total of 168 lines and 56 energy levels are now known for this ion. The observed configurations were interpreted with Hartree-Fock calculations and least-squares fits of the energy parameters to the observed levels. Transition probabilities for all classified lines were calculated with the fitted parameters.

Electron ionization cross-section calculations for liquid water at high impact energies

NASA Astrophysics Data System (ADS)

Bousis, C.; Emfietzoglou, D.; Hadjidoukas, P.; Nikjoo, H.; Pathak, A.

2008-04-01

Cross-sections for the ionization of liquid water is perhaps the most essential set of data needed for modeling electron transport in biological matter. The complexity of ab initio calculations for any multi-electron target has led to largely heuristic semi-empirical models which take advantage elements of the Bethe, dielectric and binary collision theories. In this work we present various theoretical models for calculating total ionization cross-sections (TICSs) for liquid water over the 10 keV-1 MeV electron energy range. In particular, we extend our recent dielectric model calculations for liquid water to relativistic energies using both the appropriate kinematic corrections and the transverse part. Comparisons are made with widely used atomic and molecular TICS models such as those of Khare and co-workers, Kim-Rudd, Deutsch-Märk, Vriens and Gryzinski. The required dipole oscillator strength was provided by our recent optical-data model which is based on the latest experimental data for liquid water. The TICSs computed by the above models differ by up to 40% from the dielectric results. The best agreement (to within ∼10%) was obtained by Khare's original model and an approximate form of Gryzinski's model. In contrast, the binary-encounter-dipole (BED) models of both Kim-Rudd and Khare and co-workers resulted in ∼10-20% higher TICS values, while discrepancies increased to ∼30-40% when their simpler binary-encounter-Bethe (BEB) versions were used. Finally, we discuss to what extent the accuracy of the TICS is indicative of the reliability of the underlying differential cross-sections.

Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids—The renormalized ALDA and electron gas kernels

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patrick, Christopher E., E-mail: chripa@fysik.dtu.dk; Thygesen, Kristian S., E-mail: thygesen@fysik.dtu.dk

2015-09-14

We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set of model exchange-correlation kernels originally derived for the homogeneous electron gas (HEG), including the recently introduced renormalized adiabatic local-density approximation (rALDA) and also kernels which (a) satisfy known exact limits of the HEG, (b) carry a frequency dependence, or (c) display a 1/k{sup 2} divergence for small wavevectors. After generalizing the kernels to inhomogeneous systems through a reciprocal-space averaging procedure, we calculate the lattice constants and bulk moduli of a testmore » set of 10 solids consisting of tetrahedrally bonded semiconductors (C, Si, SiC), ionic compounds (MgO, LiCl, LiF), and metals (Al, Na, Cu, Pd). We also consider the atomization energy of the H{sub 2} molecule. We compare the results calculated with different kernels to those obtained from the random-phase approximation (RPA) and to experimental measurements. We demonstrate that the model kernels correct the RPA’s tendency to overestimate the magnitude of the correlation energy whilst maintaining a high-accuracy description of structural properties.« less

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.

Rabi oscillations produced by adiabatic pulse due to initial atomic coherence.

PubMed

Svidzinsky, Anatoly A; Eleuch, Hichem; Scully, Marlan O

2017-01-01

If an electromagnetic pulse is detuned from atomic transition frequency by amount Δ>1/τ, where τ is the turn-on time of the pulse, then atomic population adiabatically follows the pulse intensity without causing Rabi oscillations. Here we show that, if initially, the atom has nonzero coherence, then the adiabatic pulse yields Rabi oscillations of atomic population ρ_aa(t), and we obtain analytical solutions for ρ_aa(t). Our findings can be useful for achieving generation of coherent light in the backward direction in the QASER scheme in which modulation of the coupling between light and atoms is produced by Rabi oscillations. Initial coherence can be created by sending a short resonant pulse into the medium followed by a long adiabatic pulse, which leads to the light amplification in the backward direction.

Partially ionized hydrogen plasma in strong magnetic fields.

PubMed

Potekhin, A Y; Chabrier, G; Shibanov, Y A

1999-08-01

We study the thermodynamic properties of a partially ionized hydrogen plasma in strong magnetic fields, B approximately 10(12)-10(13) G, typical of neutron stars. The properties of the plasma depend significantly on the quantum-mechanical sizes and binding energies of the atoms, which are strongly modified by thermal motion across the field. We use new fitting formulas for the atomic binding energies and sizes, based on accurate numerical calculations and valid for any state of motion of the atom. In particular, we take into account decentered atomic states, neglected in previous studies of thermodynamics of magnetized plasmas. We also employ analytic fits for the thermodynamic functions of nonideal fully ionized electron-ion Coulomb plasmas. This enables us to construct an analytic model of the free energy. An ionization equilibrium equation is derived, taking into account the strong magnetic field effects and the nonideality effects. This equation is solved by an iteration technique. Ionization degrees, occupancies, and the equation of state are calculated.

Avalanche multiplication and impact ionization in amorphous selenium photoconductive target

NASA Astrophysics Data System (ADS)

Park, Wug-Dong; Tanioka, Kenkichi

2014-03-01

The avalanche multiplication factor and the hole ionization coefficient in the amorphous selenium (a-Se) high-gain avalanche rushing amorphous photoconductor (HARP) target depend on the electric field. The phenomenon of avalanche multiplication and impact ionization in the 0.4-µm-thick a-Se HARP target is investigated. The hot carrier energy in the 0.4-µm-thick a-Se HARP target increases linearly as the target voltage increases. The energy relaxation length of hot carriers in the a-Se photoconductor of the 0.4-µm-thick HARP target saturates as the electric field increases. The average energy Eav of a hot carrier and the energy relaxation length λE in the a-Se photoconductor of the 0.4-µm-thick HARP target at 1 × 108 V/m were 0.25 eV and 2.5 nm, respectively. In addition, the hole ionization coefficient β and the avalanche multiplication factor M are derived as a function of the electric field, the average energy of a hot carrier, and the impact ionization energy. The experimental hole ionization coefficient β and the avalanche multiplication factor M in the 0.4-µm-thick a-Se HARP target agree with the theoretical results.

Spin-Label CW Microwave Power Saturation and Rapid Passage with Triangular Non-Adiabatic Rapid Sweep (NARS) and Adiabatic Rapid Passage (ARP) EPR Spectroscopy

PubMed Central

Kittell, Aaron W.; Hyde, James S.

2015-01-01

Non-adiabatic rapid passage (NARS) electron paramagnetic resonance (EPR) spectroscopy was introduced by Kittell, A.W., Camenisch, T.G., Ratke, J.J. Sidabras, J.W., Hyde, J.S., 2011 as a general purpose technique to collect the pure absorption response. The technique has been used to improve sensitivity relative to sinusoidal magnetic field modulation, increase the range of inter-spin distances that can be measured under near physiological conditions, and enhance spectral resolution in copper (II) spectra. In the present work, the method is extended to CW microwave power saturation of spin-labeled T4 Lysozyme (T4L). As in the cited papers, rapid triangular sweep of the polarizing magnetic field was superimposed on slow sweep across the spectrum. Adiabatic rapid passage (ARP) effects were encountered in samples undergoing very slow rotational diffusion as the triangular magnetic field sweep rate was increased. The paper reports results of variation of experimental parameters at the interface of adiabatic and non-adiabatic rapid sweep conditions. Comparison of the forward (up) and reverse (down) triangular sweeps is shown to be a good indicator of the presence of rapid passage effects. Spectral turning points can be distinguished from spectral regions between turning points in two ways: differential microwave power saturation and differential passage effects. Oxygen accessibility data are shown under NARS conditions that appear similar to conventional field modulation data. However, the sensitivity is much higher, permitting, in principle, experiments at substantially lower protein concentrations. Spectral displays were obtained that appear sensitive to rotational diffusion in the range of rotational correlation times of 10−3 to 10−7 s in a manner that is analogous to saturation transfer spectroscopy. PMID:25917132

Stability conditions for exact-exchange Kohn-Sham methods and their relation to correlation energies from the adiabatic-connection fluctuation-dissipation theorem.

PubMed

Bleiziffer, Patrick; Schmidtel, Daniel; Görling, Andreas

2014-11-28

The occurrence of instabilities, in particular singlet-triplet and singlet-singlet instabilities, in the exact-exchange (EXX) Kohn-Sham method is investigated. Hessian matrices of the EXX electronic energy with respect to the expansion coefficients of the EXX effective Kohn-Sham potential in an auxiliary basis set are derived. The eigenvalues of these Hessian matrices determine whether or not instabilities are present. Similar as in the corresponding Hartree-Fock case instabilities in the EXX method are related to symmetry breaking of the Hamiltonian operator for the EXX orbitals. In the EXX methods symmetry breaking can easily be visualized by displaying the local multiplicative exchange potential. Examples (N2, O2, and the polyyne C10H2) for instabilities and symmetry breaking are discussed. The relation of the stability conditions for EXX methods to approaches calculating the Kohn-Sham correlation energy via the adiabatic-connection fluctuation-dissipation (ACFD) theorem is discussed. The existence or nonexistence of singlet-singlet instabilities in an EXX calculation is shown to indicate whether or not the frequency-integration in the evaluation of the correlation energy is singular in the EXX-ACFD method. This method calculates the Kohn-Sham correlation energy through the ACFD theorem theorem employing besides the Coulomb kernel also the full frequency-dependent exchange kernel and yields highly accurate electronic energies. For the case of singular frequency-integrands in the EXX-ACFD method a regularization is suggested. Finally, we present examples of molecular systems for which the self-consistent field procedure of the EXX as well as the Hartree-Fock method can converge to more than one local minimum depending on the initial conditions.

A model study of assisted adiabatic transfer of population in the presence of collisional dephasing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Masuda, Shumpei, E-mail: shumpei.masuda@aalto.fi; Rice, Stuart A., E-mail: s-rice@uchicago.edu

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)] andmore » (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.« less

Direct Delta-MBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beste, Ariana; Vazquez-Mayagoitia, Alvaro; Ortiz, J. Vincent

2013-01-01

A direct method (D-Delta-MBPT(2)) to calculate second-order ionization potentials (IPs), electron affinities (EAs), and excitation energies is developed. The Delta-MBPT(2) method is defined as the correlated extension of the Delta-HF method. Energy differences are obtained by integrating the energy derivative with respect to occupation numbers over the appropriate parameter range. This is made possible by writing the second-order energy as a function of the occupation numbers. Relaxation effects are fully included at the SCF level. This is in contrast to linear response theory, which makes the D-Delta-MBPT(2) applicable not only to single excited but also higher excited states. We showmore » the relationship of the D-Delta-MBPT(2) method for IPs and EAs to a second-order approximation of the effective Fock-space coupled-cluster Hamiltonian and a second-order electron propagator method. We also discuss the connection between the D-Delta-MBPT(2) method for excitation energies and the CIS-MP2 method. Finally, as a proof of principle, we apply our method to calculate ionization potentials and excitation energies of some small molecules. For IPs, the Delta-MBPT(2) results compare well to the second-order solution of the Dyson equation. For excitation energies, the deviation from EOM-CCSD increases when correlation becomes more important. When using the numerical integration technique, we encounter difficulties that prevented us from reaching the Delta-MBPT(2) values. Most importantly, relaxation beyond the Hartree Fock level is significant and needs to be included in future research.« less

Electron Impact K-shell Ionization Cross Sections at high energies

NASA Astrophysics Data System (ADS)

Haque, A. K. F.; Sarker, M. S. I.; Patoary, M. A. R.; Shahjahan, M.; Ismail Hossain, M.; Alfaz Uddin, M.; Basak, A. K.; Saha, Bidhan

2008-10-01

A simple modification of the empirical model of Deutsh et. al. [1] by incorporating both the ionic [2] and relativistic corrections [3] is proposed for evaluating the electron impact K -shell ionization cross sections of neutral atomic targets. Present results for 30 atomic targets with atomic number Z=1 -- 92 for incident energies up to E=2 GeV, agree well with available experimental cross sections. Comparisons with other theoretical findings will also be presented at the conference. [1] H. Deutsh, K. Becker, T. D. Mark, Int. J. Mass Spect. 177, 47 (1998). [2] M. A. Uddin, A. K. F. Haque, M. M. Billah, A. K. Basak, K. R. Karim, B. C. Saha, Phys. Rev. A 71, 032715 (2005).; Phys. Rev. A 73, 012708 (2006). [3] M. Gryzinski, Phys. Rev 138, 336 (1965).

Electron-Impact Ionization Cross Section Database

National Institute of Standards and Technology Data Gateway

SRD 107 Electron-Impact Ionization Cross Section Database (Web, free access)   This is a database primarily of total ionization cross sections of molecules by electron impact. The database also includes cross sections for a small number of atoms and energy distributions of ejected electrons for H, He, and H2. The cross sections were calculated using the Binary-Encounter-Bethe (BEB) model, which combines the Mott cross section with the high-incident energy behavior of the Bethe cross section. Selected experimental data are included.

Determination of ionization energies of CnN (n=4-12): Vacuum-ultraviolet (VUV) photoionization experiments and theoretical calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kostko, Oleg; Zhou, Jia; Sun, Bian Jian

2010-06-10

Results from single photon vacuum ultraviolet photoionization of astrophysically relevant CnN clusters, n = 4 - 12, in the photon energy range of 8.0 eV to 12.8 eV are presented. The experimental photoionization efficiency curves, combined with electronic structure calculations, provide improved ionization energies of the CnN species. A search through numerous nitrogen-terminated CnN isomers for n=4-9 indicates that the linear isomer has the lowest energy, and therefore should be the most abundant isomer in the molecular beam. Comparison with calculated results also shed light on the energetics of the linear CnN clusters, particularly in the trends of the even-carbonmore » and the odd-carbon series. These results can help guide the search of potential astronomical observations of these neutral molecules together with their cations in highly ionized regions or regions with a high UV/VUV photon flux (ranging from the visible to VUV with flux maxima in the Lyman- region) in the interstellar medium.« less

Determination of ionization energies of CnN (n=4-12): Vacuum-ultraviolet (VUV) photoionization experiments and theoretical calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kostko, Oleg; Zhou, Jia; Sun, Bian Jian

2010-03-02

Results from single photon vacuum ultraviolet photoionization of astrophysically relevant CnN clusters, n = 4 - 12, in the photon energy range of 8.0 eV to 12.8 eV are presented. The experimental photoionization efficiency curves, combined with electronic structure calculations, provide improved ionization energies of the CnN species. A search through numerous nitrogen-terminated CnN isomers for n=4-9 indicates that the linear isomer has the lowest energy, and therefore should be the most abundant isomer in the molecular beam. Comparison with calculated results also shed light on the energetics of the linear CnN clusters, particularly in the trends of the even-carbonmore » and the odd-carbon series. These results can help guide the search of potential astronomical observations of these neutral molecules together with their cations in highly ionized regions or regions with a high UV/VUV photon flux (ranging from the visible to VUV with flux maxima in the Lyman-a region) in the interstellar medium.« less

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. Copyright © 2015 Elsevier B.V. All rights reserved.

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.

Efficient shortcuts to adiabatic passage for three-dimensional entanglement generation via transitionless quantum driving

PubMed Central

He, Shuang; Su, Shi-Lei; Wang, Dong-Yang; Sun, Wen-Mei; Bai, Cheng-Hua; Zhu, Ai-Dong; Wang, Hong-Fu; Zhang, Shou

2016-01-01

We propose an effective scheme of shortcuts to adiabaticity for generating a three-dimensional entanglement of two atoms trapped in a cavity using the transitionless quantum driving (TQD) approach. The key point of this approach is to construct an effective Hamiltonian that drives the dynamics of a system along instantaneous eigenstates of a reference Hamiltonian to reproduce the same final state as that of an adiabatic process within a much shorter time. In this paper, the shortcuts to adiabatic passage are constructed by introducing two auxiliary excited levels in each atom and applying extra cavity modes and classical fields to drive the relevant transitions. Thereby, the three-dimensional entanglement is obtained with a faster rate than that in the adiabatic passage. Moreover, the influences of atomic spontaneous emission and photon loss on the fidelity are discussed by numerical simulation. The results show that the speed of entanglement implementation is greatly improved by the use of adiabatic shortcuts and that this entanglement implementation is robust against decoherence. This will be beneficial to the preparation of high-dimensional entanglement in experiment and provides the necessary conditions for the application of high-dimensional entangled states in quantum information processing. PMID:27499169

Efficient shortcuts to adiabatic passage for three-dimensional entanglement generation via transitionless quantum driving.

PubMed

He, Shuang; Su, Shi-Lei; Wang, Dong-Yang; Sun, Wen-Mei; Bai, Cheng-Hua; Zhu, Ai-Dong; Wang, Hong-Fu; Zhang, Shou

2016-08-08

We propose an effective scheme of shortcuts to adiabaticity for generating a three-dimensional entanglement of two atoms trapped in a cavity using the transitionless quantum driving (TQD) approach. The key point of this approach is to construct an effective Hamiltonian that drives the dynamics of a system along instantaneous eigenstates of a reference Hamiltonian to reproduce the same final state as that of an adiabatic process within a much shorter time. In this paper, the shortcuts to adiabatic passage are constructed by introducing two auxiliary excited levels in each atom and applying extra cavity modes and classical fields to drive the relevant transitions. Thereby, the three-dimensional entanglement is obtained with a faster rate than that in the adiabatic passage. Moreover, the influences of atomic spontaneous emission and photon loss on the fidelity are discussed by numerical simulation. The results show that the speed of entanglement implementation is greatly improved by the use of adiabatic shortcuts and that this entanglement implementation is robust against decoherence. This will be beneficial to the preparation of high-dimensional entanglement in experiment and provides the necessary conditions for the application of high-dimensional entangled states in quantum information processing.

Cross-coupling effects in circuit-QED stimulated Raman adiabatic passage

NASA Astrophysics Data System (ADS)

Vepsäläinen, A.; Paraoanu, G. S.

2018-03-01

Stimulated Raman adiabatic passage is a quantum protocol that can be used for robust state preparation in a three-level system. It has been commonly employed in quantum optics, but recently this technique has drawn attention also in circuit quantum electrodynamics. The protocol relies on two slowly varying drive pulses that couple the initial and the target state via an intermediate state, which remains unpopulated. Here we study the detrimental effect of the parasitic couplings of the drives into transitions other than those required by the protocol. The effect is most prominent in systems with almost harmonic energy level structure, such as the transmon. We show that under these conditions in the presence of decoherence there exists an optimal STIRAP amplitude for population transfer.

Study of dust particle charging in weakly ionized inert gases taking into account the nonlocality of the electron energy distribution function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Filippov, A. V., E-mail: fav@triniti.ru; Dyatko, N. A.; Kostenko, A. S.

2014-11-15

The charging of dust particles in weakly ionized inert gases at atmospheric pressure has been investigated. The conditions under which the gas is ionized by an external source, a beam of fast electrons, are considered. The electron energy distribution function in argon, krypton, and xenon has been calculated for three rates of gas ionization by fast electrons: 10{sup 13}, 10{sup 14}, and 10{sup 15} cm{sup −1}. A model of dust particle charging with allowance for the nonlocal formation of the electron energy distribution function in the region of strong plasma quasi-neutrality violation around the dust particle is described. The nonlocalitymore » is taken into account in an approximation where the distribution function is a function of only the total electron energy. Comparative calculations of the dust particle charge with and without allowance for the nonlocality of the electron energy distribution function have been performed. Allowance for the nonlocality is shown to lead to a noticeable increase in the dust particle charge due to the influence of the group of hot electrons from the tail of the distribution function. It has been established that the screening constant virtually coincides with the smallest screening constant determined according to the asymptotic theory of screening with the electron transport and recombination coefficients in an unperturbed plasma.« less

New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X˜ 1A1 and excited C˜ 1B2(21A') states of SO2

NASA Astrophysics Data System (ADS)

Kłos, Jacek; Alexander, Millard H.; Kumar, Praveen; Poirier, Bill; Jiang, Bin; Guo, Hua

2016-05-01

We report new and more accurate adiabatic potential energy surfaces (PESs) for the ground X˜ 1A1 and electronically excited C˜ 1B2(21A') states of the SO2 molecule. Ab initio points are calculated using the explicitly correlated internally contracted multi-reference configuration interaction (icMRCI-F12) method. A second less accurate PES for the ground X ˜ state is also calculated using an explicitly correlated single-reference coupled-cluster method with single, double, and non-iterative triple excitations [CCSD(T)-F12]. With these new three-dimensional PESs, we determine energies of the vibrational bound states and compare these values to existing literature data and experiment.

Three-dimensional Čerenkov tomography of energy deposition from ionizing radiation beams.

PubMed

Glaser, Adam K; Voigt, William H A; Davis, Scott C; Zhang, Rongxiao; Gladstone, David J; Pogue, Brian W

2013-03-01

Since its discovery during the 1930s the Čerenkov effect (light emission from charged particles traveling faster than the local speed of light in a dielectric medium) has been paramount in the development of high-energy physics research. The ability of the emitted light to describe a charged particle's trajectory, energy, velocity, and mass has allowed scientists to study subatomic particles, detect neutrinos, and explore the properties of interstellar matter. However, to our knowledge, all applications of the process to date have focused on the identification of particles themselves, rather than their effect upon the surroundings through which they travel. Here we explore a novel application of the Čerenkov effect for the recovery of the spatial distribution of ionizing radiation energy deposition in a medium and apply it to the issue of dose determination in medical physics. By capturing multiple projection images of the Čerenkov light induced by a medical linear accelerator x-ray photon beam, we demonstrate the successful three-dimensional tomographic reconstruction of the imparted dose distribution.

NMR implementation of adiabatic SAT algorithm using strongly modulated pulses.

PubMed

Mitra, Avik; Mahesh, T S; Kumar, Anil

2008-03-28

NMR implementation of adiabatic algorithms face severe problems in homonuclear spin systems since the qubit selective pulses are long and during this period, evolution under the Hamiltonian and decoherence cause errors. The decoherence destroys the answer as it causes the final state to evolve to mixed state and in homonuclear systems, evolution under the internal Hamiltonian causes phase errors preventing the initial state to converge to the solution state. The resolution of these issues is necessary before one can proceed to implement an adiabatic algorithm in a large system where homonuclear coupled spins will become a necessity. In the present work, we demonstrate that by using "strongly modulated pulses" (SMPs) for the creation of interpolating Hamiltonian, one can circumvent both the problems and successfully implement the adiabatic SAT algorithm in a homonuclear three qubit system. This work also demonstrates that the SMPs tremendously reduce the time taken for the implementation of the algorithm, can overcome problems associated with decoherence, and will be the modality in future implementation of quantum information processing by NMR.

Impact ionization study

NASA Technical Reports Server (NTRS)

Whipple, E. C., Jr.

1982-01-01

The impact ionization phenomenon which was observed on certain spacecraft was studied. The phenomenon occurs when a neutral atom, molecule, or ion strikes a surface with sufficient kinetic energy that either the incident neutral or atoms on the surface are ionized, with subsequent escape of ions and/or electrons. The released ions and electrons can interfere with measurements on the spacecraft by confusing interpretation of the data. On the other hand, there is the possibility that the effect could be developed into a diagnostic tool for investigating neutral atmospheric species or for studying physical processes on spacecraft surfaces.

Non-adiabatic Excited State Molecule Dynamics Modeling of Photochemistry and Photophysics of Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nelson, Tammie Renee; Tretiak, Sergei

2017-01-06

Understanding and controlling excited state dynamics lies at the heart of all our efforts to design photoactive materials with desired functionality. This tailor-design approach has become the standard for many technological applications (e.g., solar energy harvesting) including the design of organic conjugated electronic materials with applications in photovoltaic and light-emitting devices. Over the years, our team has developed efficient LANL-based codes to model the relevant photophysical processes following photoexcitation (spatial energy transfer, excitation localization/delocalization, and/or charge separation). The developed approach allows the non-radiative relaxation to be followed on up to ~10 ps timescales for large realistic molecules (hundreds of atomsmore » in size) in the realistic solvent dielectric environment. The Collective Electronic Oscillator (CEO) code is used to compute electronic excited states, and the Non-adiabatic Excited State Molecular Dynamics (NA-ESMD) code is used to follow the non-adiabatic dynamics on multiple coupled Born-Oppenheimer potential energy surfaces. Our preliminary NA-ESMD simulations have revealed key photoinduced mechanisms controlling competing interactions and relaxation pathways in complex materials, including organic conjugated polymer materials, and have provided a detailed understanding of photochemical products and intermediates and the internal conversion process during the initiation of energetic materials. This project will be using LANL-based CEO and NA-ESMD codes to model nonradiative relaxation in organic and energetic materials. The NA-ESMD and CEO codes belong to a class of electronic structure/quantum chemistry codes that require large memory, “long-queue-few-core” distribution of resources in order to make useful progress. The NA-ESMD simulations are trivially parallelizable requiring ~300 processors for up to one week runtime to reach a meaningful restart point.« less

Adiabatic expansion, early X-ray data and the central engine in GRBs

NASA Astrophysics Data System (ADS)

Barniol Duran, R.; Kumar, P.

2009-05-01

The Swift satellite early X-ray data show a very steep decay in most of the gamma-ray bursts light curves. This decay is either produced by the rapidly declining continuation of the central engine activity or by some leftover radiation starting right after the central engine shuts off. The latter scenario consists of the emission from an `ember' that cools via adiabatic expansion and, if the jet angle is larger than the inverse of the source Lorentz factor, the large angle emission. In this work, we calculate the temporal and spectral properties of the emission from such a cooling ember, providing a new treatment for the microphysics of the adiabatic expansion. We use the adiabatic invariance of p2⊥/B (p⊥ is the component of the electrons' momentum normal to the magnetic field, B) to calculate the electrons' Lorentz factor during the adiabatic expansion; the electron momentum becomes more and more aligned with the local magnetic field as the expansion develops. We compare the theoretical expectations of the adiabatic expansion (and the large angle emission) with the current observations of the early X-ray data and find that only ~20 per cent of our sample of 107 bursts are potentially consistent with this model. This leads us to believe that, for most bursts, the central engine does not turn off completely during the steep decay of the X-ray light curve; therefore, this phase is produced by the continued rapidly declining activity of the central engine.

Ionization in MHD-Gas interactions

NASA Astrophysics Data System (ADS)

Wilson, A.; Diver, D. A.

2013-09-01

The study of partially ionized plasmas is important in a number of astrophysical situations and is vital for the study of laboratory plasmas. The interactions between a neutral gas and a plasma define a hybrid medium that has aspects of each, but does not only sustain the pure modes of the individual species. Previously we have shown that momentum coupling between the gas and the magnetized plasma alters the behaviour of both; as an extension of that simulation, we present results for the extension to the coupling in which the relative motion between the species provides enough kinetic energy in the flow to allow a measure of species exchange Alfvén ionization (AI) (also known as critical velocity ionization), allowing the ionization fraction to evolve as the dynamics evolve.

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.

An equation of state for partially ionized plasmas: The Coulomb contribution to the free energy

DOE PAGES

Kilcrease, D. P.; Colgan, J.; Hakel, P.; ...

2015-06-20

We have previously developed an equation of state (EOS) model called ChemEOS (Hakel and Kilcrease, Atomic Processes in Plasmas, Eds., J. Cohen et al., AIP, 2004) for a plasma of interacting ions, atoms and electrons. It is based on a chemical picture of the plasma and is derived from an expression for the Helmholtz free energy of the interacting species. All other equilibrium thermodynamic quantities are then obtained by minimizing this free energy subject to constraints, thus leading to a thermodynamically consistent EOS. The contribution to this free energy from the Coulomb interactions among the particles is treated using themore » method of Chabrier and Potekhin (Phys. Rev. E 58, 4941 (1998)) which we have adapted for partially ionized plasmas. This treatment is further examined and is found to give rise to unphysical behavior for various elements at certain values of the density and temperature where the Coulomb coupling begins to become significant and the atoms are partially ionized. We examine the source of this unphysical behavior and suggest corrections that produce acceptable results. The sensitivity of the thermodynamic properties and frequency-dependent opacity of iron is examined with and without these corrections. Lastly, the corrected EOS is used to determine the fractional ion populations and level populations for a new generation of OPLIB low-Z opacity tables currently being prepared at Los Alamos National Laboratory with the ATOMIC code.« less

Resonance ionization for analytical spectroscopy

DOEpatents

Hurst, George S.; Payne, Marvin G.; Wagner, Edward B.

1976-01-01

This invention relates to a method for the sensitive and selective analysis of an atomic or molecular component of a gas. According to this method, the desired neutral component is ionized by one or more resonance photon absorptions, and the resultant ions are measured in a sensitive counter. Numerous energy pathways are described for accomplishing the ionization including the use of one or two tunable pulsed dye lasers.

Impact Ionization: Beyond the Golden Rule

DTIC Science & Technology

1992-01-01

3]. Hence, the use electronic kinetic energy, H. is the phonon bath Hamil- of Monte Carlo methods combined with density matrix tonian, HA, is the...0 o5 () Wace i.a (bN w...,,,ae (W ( Ib) k- Figure 2. (a) Ionization rate in the 1 11 > direction. Figure 3. (a) Equal ionization rate curves in the k

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

Absolute photoionization cross sections of furanic fuels: 2-ethylfuran, 2-acetylfuran and furfural.

PubMed

Smith, Audrey R; Meloni, Giovanni

2015-11-01

Absolute photoionization cross sections of the molecules 2-ethylfuran, 2-acetylfuran and furfural, including partial ionization cross sections for the dissociative ionized fragments, are measured for the first time. These measurements are important because they allow fuel quantification via photoionization mass spectrometry and the development of quantitative kinetic modeling for the complex combustion of potential fuels. The experiments are carried out using synchrotron photoionization mass spectrometry with an orthogonal time-of-flight spectrometer used for mass analysis at the Advanced Light Source of Lawrence Berkeley National Laboratory. The CBS-QB3 calculations of adiabatic ionization energies and appearance energies agree well with the experimental results. Several bond dissociation energies are also derived and presented. Copyright © 2015 John Wiley & Sons, Ltd.

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.

Measurement-based quantum computation on two-body interacting qubits with adiabatic evolution.

PubMed

Kyaw, Thi Ha; Li, Ying; Kwek, Leong-Chuan

2014-10-31

A cluster state cannot be a unique ground state of a two-body interacting Hamiltonian. Here, we propose the creation of a cluster state of logical qubits encoded in spin-1/2 particles by adiabatically weakening two-body interactions. The proposal is valid for any spatial dimensional cluster states. Errors induced by thermal fluctuations and adiabatic evolution within finite time can be eliminated ensuring fault-tolerant quantum computing schemes.

Calculation of Hammett Equation parameters for some N,N‧-bis (substituted-phenyl)-1,4-quinonediimines by density functional theory

NASA Astrophysics Data System (ADS)

Sein, Lawrence T.

2011-08-01

Hammett parameters σ' were determined from vertical ionization potentials, vertical electron affinities, adiabatic ionization potentials, adiabatic electron affinities, HOMO, and LUMO energies of a series of N, N' -bis (3',4'-substituted-phenyl)-1,4-quinonediimines computed at the B3LYP/6-311+G(2d,p) level on B3LYP/6-31G ∗ molecular geometries. These parameters were then least squares fit as a function of literature Hammett parameters. For N, N' -bis (4'-substituted-phenyl)-1,4-quinonediimines, the least squares fits demonstrated excellent linearity, with the square of Pearson's correlation coefficient ( r2) greater than 0.98 for all isomers. For N, N' -bis (3'-substituted-3'-aminophenyl)-1,4-quinonediimines, the least squares fits were less nearly linear, with r2 approximately 0.70 for all isomers when derived from calculated vertical ionization potentials, but those from calculated vertical electron affinities usually greater than 0.90.

The Effect of Specimen Size on the Results of Concrete Adiabatic Temperature Rise Test with Commercially Available Equipment.

PubMed

Lee, Byung Jae; Bang, Jin Wook; Shin, Kyung Joon; Kim, Yun Yong

2014-12-08

In this study, adiabatic temperature rise tests depending on binder type and adiabatic specimen volume were performed, and the maximum adiabatic temperature rises and the reaction factors for each mix proportion were analyzed and suggested. The results indicated that the early strength low heat blended cement mixture had the lowest maximum adiabatic temperature rise ( Q ∞ ) and the ternary blended cement mixture had the lowest reaction factor ( r ). Also, Q and r varied depending on the adiabatic specimen volume even when the tests were conducted with a calorimeter, which satisfies the recommendations for adiabatic conditions. Test results show a correlation: the measurements from the 50 L specimens were consistently higher than those from the 6 L specimens. However, the Q ∞ and r values of the 30 L specimen were similar to those of the 50 L specimen. Based on the above correlation, the adiabatic temperature rise of the 50 L specimen could be predicted using the results of the 6 L and 30 L specimens. Therefore, it is thought that this correlation can be used for on-site concrete quality control and basic research.

Numerical calculation of cosmic ray ionization rate profiles in the middle atmosphere and lower ionosphere with relation to characteristic energy intervals

NASA Astrophysics Data System (ADS)

Velinov, Peter; Asenovski, Simeon; Mateev, Lachezar

2013-04-01

Numerical calculations of galactic cosmic ray (GCR) ionization rate profiles are presented for the middle atmosphere and lower ionosphere altitudes (35-90 km) for the full GCR composition (protons, alpha particles, and groups of heavier nuclei: light L, medium M, heavy H, very heavy VH). This investigation is based on a model developed by Velinov et al. (1974) and Velinov and Mateev (2008), which is further improved in the present paper. Analytical expressions for energy interval contributions are provided. An approximation of the ionization function on three energy intervals is used and for the first time the charge decrease interval for electron capturing (Dorman 2004) is investigated quantitatively. Development in this field of research is important for better understanding the impact of space weather on the atmosphere. GCRs influence the ionization and electric parameters in the atmosphere and also the chemical processes (ozone creation and depletion in the stratosphere) in it. The model results show good agreement with experimental data (Brasseur and Solomon 1986, Rosenberg and Lanzerotti 1979, Van Allen 1952).

Two-photon double ionization of helium in the region of photon energies 42-50eV

NASA Astrophysics Data System (ADS)

Ivanov, I. A.; Kheifets, A. S.

2007-03-01

We report the total integrated cross section (TICS) of two-photon double ionization of helium in the photon energy range from 42to50eV . Our computational procedure relies on a numerical solution of the time-dependent Schrödinger equation on a square-integrable basis and subsequent projection of this solution on a set of final field-free states describing correlation in the two-electron continuum. Our results suggest that the TICS grows monotonically as a function of photon energy in the region of 42-50eV , possibly reaching a maximum in the vicinity of 50eV . We also present fully resolved triple-differential cross sections for selected photon energies.

Ionization of EPA Contaminants in Direct and Dopant-Assisted Atmospheric Pressure Photoionization and Atmospheric Pressure Laser Ionization

NASA Astrophysics Data System (ADS)

Kauppila, Tiina J.; Kersten, Hendrik; Benter, Thorsten

2015-06-01

Seventy-seven EPA priority environmental pollutants were analyzed using gas chromatography-mass spectrometry (GC-MS) equipped with an optimized atmospheric pressure photoionization (APPI) and an atmospheric pressure laser ionization (APLI) interface with and without dopants. The analyzed compounds included e.g., polycyclic aromatic hydrocarbons (PAHs), nitro compounds, halogenated compounds, aromatic compounds with phenolic, acidic, alcohol, and amino groups, phthalate and adipatic esters, and aliphatic ethers. Toluene, anisole, chlorobenzene, and acetone were tested as dopants. The widest range of analytes was ionized using direct APPI (66/77 compounds). The introduction of dopants decreased the amount of compounds ionized in APPI (e.g., 54/77 with toluene), but in many cases the ionization efficiency increased. While in direct APPI the formation of molecular ions via photoionization was the main ionization reaction, dopant-assisted (DA) APPI promoted ionization reactions, such as charge exchange and proton transfer. Direct APLI ionized a much smaller amount of compounds than APPI (41/77 compounds), showing selectivity towards compounds with low ionization energies (IEs) and long-lived resonantly excited intermediate states. DA-APLI, however, was able to ionize a higher amount of compounds (e.g. 51/77 with toluene), as the ionization took place entirely through dopant-assisted ion/molecule reactions similar to those in DA-APPI. Best ionization efficiency in APPI and APLI (both direct and DA) was obtained for PAHs and aromatics with O- and N-functionalities, whereas nitro compounds and aliphatic ethers were the most difficult to ionize. Halogenated aromatics and esters were (mainly) ionized in APPI, but not in APLI.

Spectroscopy of the UO+2 cation and the delayed ionization of UO2.

PubMed

Merritt, Jeremy M; Han, Jiande; Heaven, Michael C

2008-02-28

Vibronically resolved spectra for the UO+2 cation have been recorded using the pulsed field ionization zero electron kinetic energy (PFI-ZEKE) technique. For the ground state, long progressions in both the bending and symmetric stretch vibrations were observed. Bend and stretch progressions of the first electronically excited state were also observed, and the origin was found at an energy of 2678 cm(-1) above the ground state zero-point level. This observation is consistent with a recent theoretical prediction [Infante et al., J. Chem. Phys. 127, 124308 (2007)]. The ionization energy for UO2, derived from the PFI-ZEKE spectrum, namely, 6.127(1) eV, is in excellent agreement with the value obtained from an earlier photoionization efficiency measurement. Delayed ionization of UO2 in the gas phase has been reported previously [Han et al., J. Chem. Phys. 120, 5155 (2004)]. Here, we extend the characterization of the delayed ionization process by performing a quantitative study of the ionization rate as a function of the energy above the ionization threshold. The ionization rate was found to be 5 x 10(6) s(-1) at threshold, and increased linearly with increasing energy in the range investigated (0-1200 cm(-1)).

Adiabatic tapered optical fiber fabrication in two step etching

NASA Astrophysics Data System (ADS)

Chenari, Z.; Latifi, H.; Ghamari, S.; Hashemi, R. S.; Doroodmand, F.

2016-01-01

A two-step etching method using HF acid and Buffered HF is proposed to fabricate adiabatic biconical optical fiber tapers. Due to the fact that the etching rate in second step is almost 3 times slower than the previous droplet etching method, terminating the fabrication process is controllable enough to achieve a desirable fiber diameter. By monitoring transmitted spectrum, final diameter and adiabaticity of tapers are deduced. Tapers with losses about 0.3 dB in air and 4.2 dB in water are produced. The biconical fiber taper fabricated using this method is used to excite whispering gallery modes (WGMs) on a microsphere surface in an aquatic environment. So that they are suitable to be used in applications like WGM biosensors.

Acquisition of an Adiabatic Demagnetization Refrigerator for Quantum Information Science with Superconducting Circuits

DTIC Science & Technology

2015-11-23

SECURITY CLASSIFICATION OF: The DURIP award provided funds for acquiring a cryogen-free adiabatic demagnetization refrigerator at Syracuse University...The new refrigerator has been installed and is now fully operational. The PI has intensive research efforts in the area of Quantum Information...Aug-2014 24-Aug-2015 Approved for Public Release; Distribution Unlimited Final Report: Acquisition of an Adiabatic Demagnetization Refrigerator for

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.

Degradation spectra and ionization yields of electrons in gases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Inokuti, M.; Douthat, D.A.; Rau, A.R.P.

1975-01-01

Progress in the microscopic theory of electron degradation in gases by Platzman, Fano, and co-workers is outlined. The theory consists of (1) the cataloging of all major inelastic-collision cross sections for electrons (including secondary-electron energy distribution in a single ionizing collision) and (2) the evaluation of cumulative consequences of individual electron collisions for the electrons themselves as well as for target molecules. For assessing the data consistency and reliability and extrapolating the data to the unexplored ranges of variables (such as electron energy), a series of plots devised by Platzman are very powerful. Electron degradation spectra were obtained through numericalmore » solution of the Spencer--Fano equation for all electron energies down to the first ionization thresholds for a few examples such as He and Ne. The systematics of the solutions resulted in the recognition of approximate scaling properties of the degradation spectra for different initial electron energies and pointed to new methods of more efficient treatment. Systematics of the ionization yields and their energy dependence on the initial electron energy were also recognized. Finally, the Spencer--Fano equation for the degradation spectra and the Fowler equation for the ionization and other yields are tightly linked with each other by a set of variational principles. (52 references, 7 figures) (DLC)« less

Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory

NASA Astrophysics Data System (ADS)

Gritsenko, O. V.; van Gisbergen, S. J. A.; Görling, A.; Baerends, E. J.

2000-11-01

Time-dependent density functional theory (TDDFT) is applied for calculation of the excitation energies of the dissociating H2 molecule. The standard TDDFT method of adiabatic local density approximation (ALDA) totally fails to reproduce the potential curve for the lowest excited singlet 1Σu+ state of H2. Analysis of the eigenvalue problem for the excitation energies as well as direct derivation of the exchange-correlation (xc) kernel fxc(r,r',ω) shows that ALDA fails due to breakdown of its simple spatially local approximation for the kernel. The analysis indicates a complex structure of the function fxc(r,r',ω), which is revealed in a different behavior of the various matrix elements K1c,1cxc (between the highest occupied Kohn-Sham molecular orbital ψ1 and virtual MOs ψc) as a function of the bond distance R(H-H). The effect of nonlocality of fxc(r,r') is modeled by using different expressions for the corresponding matrix elements of different orbitals. Asymptotically corrected ALDA (ALDA-AC) expressions for the matrix elements K12,12xc(στ) are proposed, while for other matrix elements the standard ALDA expressions are retained. This approach provides substantial improvement over the standard ALDA. In particular, the ALDA-AC curve for the lowest singlet excitation qualitatively reproduces the shape of the exact curve. It displays a minimum and approaches a relatively large positive energy at large R(H-H). ALDA-AC also produces a substantial improvement for the calculated lowest triplet excitation, which is known to suffer from the triplet instability problem of the restricted KS ground state. Failure of the ALDA for the excitation energies is related to the failure of the local density as well as generalized gradient approximations to reproduce correctly the polarizability of dissociating H2. The expression for the response function χ is derived to show the origin of the field-counteracting term in the xc potential, which is lacking in the local density

Ionization Cross Sections and Dissociation Channels of DNA Bases by Electron Collisions

NASA Technical Reports Server (NTRS)

Huo, Winifred M.; Dateo, Christopher E.; Fletcher, Graham D.

2004-01-01

Free secondary electrons are the most abundant secondary species in ionizing radiation. Their role in DNA damage, both direct and indirect, is an active area of research. While indirect damage by free radicals, particularly by the hydroxyl radical generated by electron collision with water. is relatively well studied, damage by direct electron collision with DNA is less well understood. Only recently Boudaiffa et al. demonstrated that electrons at energies well below ionization thresholds can induce substantial yields of single- and double-strand breaks in DNA by a resonant, dissociative attachment process. This study attracted renewed interest in electron collisions with DNA, especially in the low energy region. At higher energies ionization becomes important. While Monte Carlo track simulations of radiation damage always include ionization, the probability of dissociative ionization, i.e., simultaneous ionization and dissociation, is ignored. Just like dissociative attachment, dissociative ionization may be an important contributor to double-strand breaks since the radicals and ions produced by dissociative ionization, located in the vicinity of the DNA coil, can readily interact with other parts of the DNA. Using the improved binary-encounter dipole (iBED) formulation, we calculated the ionization cross sections of the four DNA bases, adenine, cytosine, guanine, and thymine, by electrons at energies from threshold to 1 KeV. The present calculation gives cross sections approximately 20% lower than the results by Bemhardt and Paretzke using the Deutsch-Mark and Binary-Encounter-Bethe (BEB) formalisms. The difference is most likely due to the lack of a shielding term in the dipole potential used in the Deutsch-Mark and BEB formalisms. The dissociation channels of ionization for the bases are currently being studied.

Experimental aspects of the adiabatic approach in estimating the effect of electron screening on alpha decay

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karpeshin, F. F., E-mail: fkarpeshin@gmail.com; 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 inmore » 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.« less

Multiphoton Ionization Mass and Photoelectron Spectroscopy.

DTIC Science & Technology

1984-07-01

tracted information about ion vibrational energy levels. Molecules studted include benzene, toluene, aniline, paradifluorobenzene, nitric oxide ...molecules or subgroups and not to others. Ion specific electrodes play an analogous role in electro - chemistry. The prospect of selectively ionizing a... acetaldehyde and butyraldehyde have been studied at the KrF and ArF laser wavelengths. Their ionization potentials are 10.2 and 9.8 eV, respectively

Detection of High Energy Cosmic Rays with Advanced Thin Ionization Calorimeter, ATIC

NASA Technical Reports Server (NTRS)

Adams, J. H.; Ahn, E. J.; Ahn, H. S.; Bashindzhagyan, G.; Case, G.; Chang, J.; Christl, M.; Ellison, S.; Fazely, A. R.; Ganel, O.

2002-01-01

The author presents preliminary results of the first flight of the Advanced Thin Ionization Calorimeter (ATIC). ATIC is a multiple, long duration balloon flight, investigation for the study of cosmic ray spectra from below 50 GeV to near 100 TeV total energy, using a fully active Bismuth Germanate (BGO) calorimeter. It is equipped with the first large area mosaic of small fully depleted silicon detector pads capable of charge identification of cosmic rays from H to Fe. As a redundancy check for the charge identification and a coarse particle tracking system, three projective layers of x-y scintillator hodoscopes were employed, above, in the center and below a Carbon interaction 'target'.

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

Mass separation of deuterium and helium with conventional quadrupole mass spectrometer by using varied ionization energy

DOE Office of Scientific and Technical Information (OSTI.GOV)