Bradley, T D; McFerran, J J; Jouin, J; Debord, B; Alharbi, M; Thomas, P; Gerome, F; Benabid, F
2015-01-01
We report on the measurement of ground state atomic polarization relaxation tile of Rb vapor confined in five different hypocycloidal core shape Kagome hollow core photonic crystal fibers made with uncoated silica glass. We are able to distinguish between wall-collision and transit-time effects in optical waveguide and deduce the contribution of the atom's dwell time at the core wall surface. In contrast with convetional macroscopic atomic cell configuration, and in agreement with Monte Carlo simulations, the measured relaxation times were found to be at least one order of magnitude longer than the limit set by the atom-wall collisional relaxation from thermal atoms. This extended relaxation time is explained by the combination of a stronger contribution of the slow atoms in the atomic polarization build-up, and of the relatively significant contribution of dwell time to the relaxation process of the ground state polarization.
Bradley, T. D.; Ilinova, E.; McFerran, J. J.; Jouin, J.; Debord, B.; Alharbi, M.; Thomas, P.; Gérôme, F.; Benabid, F.
2016-09-01
We report on the measurement of ground-state atomic polarization relaxation time of Rb vapor confined in five different hypocycloidal core-shape Kagome hollow-core photonic crystal fibers made with uncoated silica glass. We are able to distinguish between wall-collision and transit-time effects in an optical waveguide and deduce the contribution of the atom’s dwell time at the core wall surface. In contrast with conventional macroscopic atomic cell configuration, and in agreement with Monte Carlo simulations, the measured relaxation times were found to be at least one order of magnitude longer than the limit set by atom-wall collisional from thermal atoms. This extended relaxation time is explained by the combination of a stronger contribution of the slow atoms in the atomic polarization build-up, and of the relatively significant contribution of dwell time to the relaxation process of the ground state polarization.
Ehlers, Florian; Scholz, Mirko; Schimpfhauser, Jens; Bienert, Jürgen; Oum, Kawon; Lenzer, Thomas
2015-04-28
In recent work, we demonstrated that the S* signal of β-carotene observed in transient pump-supercontinuum probe absorption experiments agrees well with the independently measured steady-state difference absorption spectrum of vibrationally hot ground state molecules S0* in solution, recorded at elevated temperatures (Oum et al., Phys. Chem. Chem. Phys., 2010, 12, 8832). Here, we extend our support for this "vibrationally hot ground state model" of S* by experiments for the three terminally aldehyde-substituted carotenes β-apo-12'-carotenal, β-apo-4'-carotenal and 3',4'-didehydro-β,ψ-caroten-16'-al ("torularhodinaldehyde") which were investigated by ultrafast pump-supercontinuum probe spectroscopy in the range 350-770 nm. The apocarotenals feature an increasing conjugation length, resulting in a systematically shorter S1 lifetime of 192, 4.9 and 1.2 ps, respectively, in the solvent n-hexane. Consequently, for torularhodinaldehyde a large population of highly vibrationally excited molecules in the ground electronic state is quickly generated by internal conversion (IC) from S1 already within the first picosecond of relaxation. As a result, a clear S* signal is visible which exhibits the same spectral characteristics as in the aforementioned study of β-carotene: a pronounced S0 → S2 red-edge absorption and a "finger-type" structure in the S0 → S2 bleach region. The cooling process is described in a simplified way by assuming an initially formed vibrationally very hot species S0** which subsequently decays with a time constant of 3.4 ps to form a still hot S0* species which relaxes with a time constant of 10.5 ps to form S0 molecules at 298 K. β-Apo-4'-carotenal behaves in a quite similar way. Here, a single vibrationally hot S0* species is sufficient in the kinetic modeling procedure. S0* relaxes with a time constant of 12.1 ps to form cold S0. Finally, no S0* features are visible for β-apo-12'-carotenal. In that case, the S1 → S0 IC process is expected
Flower, D.R. [Physics Department, The University, Durham DH1 3LE (United Kingdom); Roueff, E. [URA 173, associee au CNRS et a l' Universite Paris 7, et DAEC, Observatoire de Paris, F-92195 Meudon Principal Cedex (France)
1998-07-14
We present the results of quantal calculations of cross sections and rate coefficients for rovibrational transitions in ortho- and para-H{sub 2}, induced by collisions with ground state para-H{sub 2}. Rovibrational levels up to ({nu}, J)=(3,8) were included in the calculations, and rate coefficients are available for temperatures 100 {<=} T {<=} 6000 K. Comparison is made with previous calculations and with measurements of the rate coefficient for vibrational relaxation {nu}=1{yields}0. Agreement is found to be good at both high and low temperatures, but the measurements exceed the calculations at intermediate temperatures. Large discrepancies are found with previous calculations, which employed a semiclassical method. (author)
Borovkov, V I; Beregovaya, I V; Shchegoleva, L N; Potashov, P A; Bagryansky, V A; Molin, Y N
2012-09-14
Paramagnetic spin-lattice relaxation (SLR) in radical cations (RCs) of the cycloalkane series in liquid solution was studied and analyzed from the point of view of the correlation between the relaxation rate and the structure of the adiabatic potential energy surface (PES) of the RCs. SLR rates in the RCs formed in x-ray irradiated n-hexane solutions of the cycloalkanes studied were measured with the method of time-resolved magnetic field effect in the recombination fluorescence of spin-correlated radical ion pairs. Temperature and, for some cycloalkanes, magnetic field dependences of the relaxation rate were determined. It was found that the conventional Redfield theory of the paramagnetic relaxation as applied to the results on cyclohexane RC, gave a value of about 0.2 ps for the correlation time of the perturbation together with an unrealistically high value of 0.1 T in field units for the matrix element of the relaxation transition. The PES structure was obtained with the DFT quantum-chemical calculations. It was found that for all of the cycloalkanes RCs considered, including low symmetric alkyl-substituted ones, the adiabatic PESes were surfaces of pseudorotation due to avoided crossing. In the RCs studied, a correlation between the SLR rate and the calculated barrier height to the pseudorotation was revealed. For RCs with a higher relaxation rate, the apparent activation energies for the SLR were similar to the calculated heights of the barrier. To rationalize the data obtained it was assumed that the vibronic states degeneracy, which is specific for Jahn-Teller active cyclohexane RC, was approximately kept in the RCs of substituted cycloalkanes for the vibronic states with the energies above and close to the barrier height to the pseudorotation. It was proposed that the effective spin-lattice relaxation in a radical with nearly degenerate low-lying vibronic states originated from stochastic crossings of the vibronic levels that occur due to fluctuations of
Le Roy, Jennifer J; Korobkov, Ilia; Kim, Jee Eon; Schelter, Eric J; Murugesu, Muralee
2014-02-21
Magnet-like behaviour, in the form of slow relaxation of the magnetization, was observed for a monometallic cerium(III) sandwich complex. The use of trimethylsilyl substituted COT ligands (COT'') led to the formation of a staggered COT'' arrangement in the cerocene-type sandwich complex with a well-defined oxidation state of +3 for the Ce ion.
Whitfield, J D; Biamonte, J D
2012-01-01
Designing and optimizing cost functions and energy landscapes is a problem encountered in many fields of science and engineering. These landscapes and cost functions can be embedded and annealed in experimentally controllable spin Hamiltonians. Using an approach based on group theory and symmetries, we examine the embedding of Boolean logic gates into the ground state subspace of such spin systems. We describe parameterized families of diagonal Hamiltonians and symmetry operations which preserve the ground state subspace encoding the truth tables of Boolean formulas. The ground state embeddings of adder circuits are used to illustrate how gates are combined and simplified using symmetry. Our work is relevant for experimental demonstrations of ground state embeddings found in both classical optimization as well as adiabatic quantum optimization.
Relaxation versus adiabatic quantum steady-state preparation
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.
The variational-relaxation algorithm for finding quantum bound states
Schroeder, Daniel V.
2017-09-01
I describe a simple algorithm for numerically finding the ground state and low-lying excited states of a quantum system. The algorithm is an adaptation of the relaxation method for solving Poisson's equation, and is fundamentally based on the variational principle. It is especially useful for two-dimensional systems with nonseparable potentials, for which simpler techniques are inapplicable yet the computation time is minimal.
Excited-state relaxation of some aminoquinolines
2006-01-01
Full Text Available The absorption and fluorescence spectra, fluorescence quantum yields and lifetimes, and fluorescence rate constants ( k f of 2-amino-3-( 2 ′ -benzoxazolylquinoline (I, 2-amino-3-( 2 ′ -benzothiazolylquinoline (II, 2-amino-3-( 2 ′ -methoxybenzothiazolyl-quinoline (III, 2-amino-3-( 2 ′ -benzothiazolylbenzoquinoline (IV at different temperatures have been measured. The shortwavelength shift of fluorescence spectra of compounds studied (23–49 nm in ethanol as the temperature decreases (the solvent viscosity increases points out that the excited-state relaxation process takes place. The rate of this process depends essentially on the solvent viscosity, but not the solvent polarity. The essential increasing of fluorescence rate constant k f (up to about 7 times as the solvent viscosity increases proves the existence of excited-state structural relaxation consisting in the mutual internal rotation of molecular fragments of aminoquinolines studied, followed by the solvent orientational relaxation.
Singlet Ground State Magnetism:
Loidl, A.; Knorr, K.; Kjems, Jørgen;
1979-01-01
The magneticGamma 1 –Gamma 4 exciton of the singlet ground state system TbP has been studied by inelastic neutron scattering above the antiferromagnetic ordering temperature. Considerable dispersion and a pronounced splitting was found in the [100] and [110] directions. Both the band width...... and the splitting increased rapidly as the transition temperature was approached in accordance with the predictions of the RPA-theory. The dispersion is analysed in terms of a phenomenological model using interactions up to the fourth nearest neighbour....
Qu, Chen; Bowman, Joel M
2016-09-14
We report a full-dimensional, permutationally invariant potential energy surface (PES) for the cyclic formic acid dimer. This PES is a least-squares fit to 13475 CCSD(T)-F12a/haTZ (VTZ for H and aVTZ for C and O) energies. The energy-weighted, root-mean-square fitting error is 11 cm(-1) and the barrier for the double-proton transfer on the PES is 2848 cm(-1), in good agreement with the directly-calculated ab initio value of 2853 cm(-1). The zero-point vibrational energy of 15 337 ± 7 cm(-1) is obtained from diffusion Monte Carlo calculations. Energies of fundamentals of fifteen modes are calculated using the vibrational self-consistent field and virtual-state configuration interaction method. The ground-state tunneling splitting is computed using a reduced-dimensional Hamiltonian with relaxed potentials. The highest-level, four-mode coupled calculation gives a tunneling splitting of 0.037 cm(-1), which is roughly twice the experimental value. The tunneling splittings of (DCOOH)2 and (DCOOD)2 from one to three mode calculations are, as expected, smaller than that for (HCOOH)2 and consistent with experiment.
Relaxed excited states of color centers
Baldacchini, G.
1992-12-31
Color centers in alkali halides display an optical cycle which has been, and it is still today, a model case for similar processes in other materials. Moreover, the luminescence of some color centers is so efficient that it has been used in laser applications. However, the quantum state from which the emission of light is originated, the so called relaxed excited state (RES), is not very well known. Indeed, in spite of the wealth of experimental results collected and of the theoretical approaches attempted, an exact description of the RES is still missing. This paper, confined mainly to F centers which are the simplest point defects in crystals, contains a review of the main experimental evidences which has some light on the nature of the RES, with special emphasis on the latest magneto-optical experiments. Also, a description of the theoretical models is attempted whenever required by a particular argument.
Vibrational state distribution and relaxation of vinoxy radicals
Su, Hongmei; Bersohn, Richard
2001-07-01
The vinoxy radical ṡCH2CHO is a product of the reaction of O(3P) atoms with terminal alkenes and can also be made by photodissociation of an alkyl vinyl ether. In either case it is formed in a vibrationally excited state. The nascent radical displays a rich electronic spectrum to the red of its X→B band origin consisting of bands originating from vibrationally excited states. Some transitions, true "hot bands," terminate on the vibrationless B state; others, sequence bands, terminate on vibrationally excited B states. The spectra become unobservably weak at a certain energy. The difference between that energy and the energy of the band origin is roughly the maximum vibrational energy in the radical. This is 5600 cm-1 for the vinoxy produced by photodissociation of ethyl vinyl ether at 193 nm and 3200 cm-1 for the product of the reaction of O(3P) with ethylene, propene, 1-butene, and 1-pentene. There is a remarkable cooling of the vibrations as the hydrocarbon chain lengthens. The average vibrational energy of the vinoxy product of the reaction O(3P) with ethylene, propene, 1-butene, and 1-pentene is 2100, 1800, 1570, and 1180 cm-1, respectively. This cooling implies that the reaction complex lives long enough for internal vibrational relaxation to occur. The average vibrational energy in the reaction-produced vinoxy is small, which implies that there is considerable kinetic energy. The time dependence of the intensity of the hot bands measures the relaxation rates of different energies, some of which are the energies of a single vibrational state. The ground-state population increases monotonically to an asymptote. The population of most states grows with time and then decays. The growth is due to a cascading from upper states. The populations of the highest energy states decay monotonically; the still higher energy states are almost unpopulated. These results prove that the relaxation proceeds stepwise. The magnitude of the step, ˜200-300 cm-1, can be
Determination of Leu Side-Chain Conformations in Excited Protein States by NMR Relaxation Dispersion
Hansen, D. Flemming; Neudecker, Philipp; Vallurupalli, Pramodh; Mulder, Frans A. A.; Kay, Lewis E.
2010-01-01
Fits of Carr-Purcell-Meiboom-Gill (CPMG) relaxation dispersion profiles allow extraction of the kinetics and thermodynamics of exchange reactions that interconvert highly populated, ground state and low Populated, excited state conformers. Structural information is also available in the form of chem
Mozart versus new age music: relaxation states, stress, and ABC relaxation theory.
Smith, Jonathan C; Joyce, Carol A
2004-01-01
Smith's (2001) Attentional Behavioral Cognitive (ABC) relaxation theory proposes that all approaches to relaxation (including music) have the potential for evoking one or more of 15 factor-analytically derived relaxation states, or "R-States" (Sleepiness, Disengagement, Rested / Refreshed, Energized, Physical Relaxation, At Ease/Peace, Joy, Mental Quiet, Childlike Innocence, Thankfulness and Love, Mystery, Awe and Wonder, Prayerfulness, Timeless/Boundless/Infinite, and Aware). The present study investigated R-States and stress symptom-patterns associated with listening to Mozart versus New Age music. Students (N = 63) were divided into three relaxation groups based on previously determined preferences. Fourteen listened to a 28-minute tape recording of Mozart's Eine Kleine Nachtmusik and 14 listened to a 28-minute tape of Steven Halpern's New Age Serenity Suite. Others (n = 35) did not want music and instead chose a set of popular recreational magazines. Participants engaged in their relaxation activity at home for three consecutive days for 28 minutes a session. Before and after each session, each person completed the Smith Relaxation States Inventory (Smith, 2001), a comprehensive questionnaire tapping 15 R-States as well as the stress states of somatic stress, worry, and negative emotion. Results revealed no differences at Session 1. At Session 2, those who listened to Mozart reported higher levels of At Ease/Peace and lower levels of Negative Emotion. Pronounced differences emerged at Session 3. Mozart listeners uniquely reported substantially higher levels of Mental Quiet, Awe and Wonder, and Mystery. Mozart listeners reported higher levels, and New Age listeners slightly elevated levels, of At Ease/Peace and Rested/Refreshed. Both Mozart and New Age listeners reported higher levels of Thankfulness and Love. In summary, those who listened to Mozart's Eine Kleine Nachtmusik reported more psychological relaxation and less stress than either those who listened to
Characterizing RNA Excited States using NMR Relaxation Dispersion
Xue, Yi; Kellogg, Dawn; Kimsey, Isaac J; Sathyamoorthy, Bharathwaj; Stein, Zachary W; McBrairty, Mitchell; Al-Hashimi, Hashim M.
2016-01-01
Changes in RNA secondary structure play fundamental roles in the cellular functions of a growing number of non-coding RNAs. This chapter describes NMR-based approaches for characterizing microsecond-to-millisecond changes in RNA secondary structure that are directed toward short-lived and low-populated species often referred to as “excited states”. Compared to larger-scale changes in RNA secondary structure, transitions towards excited states do not require assistance from chaperones, are often orders of magnitude faster, and are localized to a small number of nearby base pairs in and around non-canonical motifs. Here we describe a procedure for characterizing RNA excited states using off-resonance R1ρ NMR relaxation dispersion utilizing low-to-high spin-lock fields (25–3000 Hz). R1ρ NMR relaxation dispersion experiments are used to measure carbon and nitrogen chemical shifts in base and sugar moieties of the excited state. The chemical shift data is then interpreted with the aid of secondary structure prediction to infer potential excited states that feature alternative secondary structures. Candidate structures are then tested by using mutations, single-atom substitutions, or by changing physiochemical conditions, such as pH and temperature, to either stabilize or destabilize the candidate excited state. The resulting chemical shifts of the mutants or under different physiochemical conditions are then compared to those of the ground and excited state. Application is illustrated with a focus on the transactivation response element (TAR) from the human immune deficiency virus type 1 (HIV-1), which exists in dynamic equilibrium with at least two distinct excited states. PMID:26068737
Pieper, Steven C.; Wiringa, R. B.; Pandharipande, V. R.
1990-01-01
A variational method is used to study the ground state of 16O. Expectation values are computed with a cluster expansion for the noncentral correlations in the wave function; the central correlations and exchanges are treated to all orders by Monte Carlo integration. The expansion has good convergence. Results are reported for the Argonne v14 two-nucleon and Urbana VII three-nucleon potentials.
State resolved vibrational relaxation modeling for strongly nonequilibrium flows
Boyd, Iain D.; Josyula, Eswar
2011-05-01
Vibrational relaxation is an important physical process in hypersonic flows. Activation of the vibrational mode affects the fundamental thermodynamic properties and finite rate relaxation can reduce the degree of dissociation of a gas. Low fidelity models of vibrational activation employ a relaxation time to capture the process at a macroscopic level. High fidelity, state-resolved models have been developed for use in continuum gas dynamics simulations based on computational fluid dynamics (CFD). By comparison, such models are not as common for use with the direct simulation Monte Carlo (DSMC) method. In this study, a high fidelity, state-resolved vibrational relaxation model is developed for the DSMC technique. The model is based on the forced harmonic oscillator approach in which multi-quantum transitions may become dominant at high temperature. Results obtained for integrated rate coefficients from the DSMC model are consistent with the corresponding CFD model. Comparison of relaxation results obtained with the high-fidelity DSMC model shows significantly less excitation of upper vibrational levels in comparison to the standard, lower fidelity DSMC vibrational relaxation model. Application of the new DSMC model to a Mach 7 normal shock wave in carbon monoxide provides better agreement with experimental measurements than the standard DSMC relaxation model.
Excited-state relaxation in π-conjugated polymers
Frolov, S. V.; Bao, Z.; Wohlgenannt, M.; Vardeny, Z. V.
2002-05-01
We study ultrafast relaxation processes of odd- (Bu) and even-parity (Ag) exciton states in poly(p-phenylene vinylene) derivatives. The Bu states are studied using a regular two-beam pump-and-probe spectroscopy, which can monitor vibronic relaxation and exciton diffusion. In order to observe the Ag states, a three-beam femtosecond transient spectroscopy is developed, in which two different excitation pulses successively generate odd-parity (1Bu) excitons at 2.2 eV and then reexcite them to higher Ag states. We are able to distinguish two different classes of Ag states: one class (mAg) experiences ultrafast internal conversion back to the lowest singlet exciton, whereas the other class (kAg) in violation of the Vavilov-Kasha's rule undergoes a different relaxation pathway. The excitons subsequently dissociate into long-lived polaron pairs, which results in emission quenching with the action spectrum similar to that of the intrinsic photoconductivity. We conclude that the Ag states above 3.3 eV (kAg) are charge-transfer states, that mediate carrier photogeneration.
Horke, Daniel A; Roberts, Gareth M; Verlet, Jan R R
2011-08-04
The spectroscopy and ultrafast relaxation dynamics of excited states of the radical anion of a representative charge-transfer acceptor molecule, 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane, have been studied in the gas phase using time-resolved photoelectron spectroscopy. The photoelectron spectra reveal that at least two anion excited states are bound. Time-resolved studies show that both excited states are very short-lived and internally convert to the anion ground state, with the lower energy state relaxing within 200 fs and a near-threshold valence-excited state relaxing on a 60 fs time scale. These excited states, and in particular the valence-excited state, present efficient pathways for electron-transfer reactions in the highly exergonic inverted region which commonly displays rates exceeding predictions from electron-transfer theory.
Charge transfer to ground-state ions produces free electrons
You, D.; Fukuzawa, H.; Sakakibara, Y.; Takanashi, T.; Ito, Y.; Maliyar, G. G.; Motomura, K.; Nagaya, K.; Nishiyama, T.; Asa, K.; Sato, Y.; Saito, N.; Oura, M.; Schöffler, M.; Kastirke, G.; Hergenhahn, U.; Stumpf, V.; Gokhberg, K.; Kuleff, A. I.; Cederbaum, L. S.; Ueda, K.
2017-01-01
Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic ground state. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne-Kr mixed clusters.
Charge transfer to ground-state ions produces free electrons
You, D.; Fukuzawa, H.; Sakakibara, Y.; Takanashi, T.; Ito, Y.; Maliyar, G. G.; Motomura, K.; Nagaya, K.; Nishiyama, T.; Asa, K.; Sato, Y.; Saito, N.; Oura, M.; Schöffler, M.; Kastirke, G.; Hergenhahn, U.; Stumpf, V.; Gokhberg, K.; Kuleff, A. I.; Cederbaum, L. S.; Ueda, K
2017-01-01
Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic ground state. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne–Kr mixed clusters. PMID:28134238
D. A. Horke; Roberts, G.M.; Verlet, J. R. R.
2011-01-01
The spectroscopy and ultrafast relaxation dynamics of excited states of the radical anion of a representative charge-transfer acceptor molecule, 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane, have been studied in the gas phase using time-resolved photoelectron spectroscopy. The photoelectron spectra reveal that at least two anion excited states are bound. Time-resolved studies show that both excited states are very short-lived and internally convert to the anion ground state, with the ...
Langevin equation path integral ground state.
Constable, Steve; Schmidt, Matthew; Ing, Christopher; Zeng, Tao; Roy, Pierre-Nicholas
2013-08-15
We propose a Langevin equation path integral ground state (LePIGS) approach for the calculation of ground state (zero temperature) properties of molecular systems. The approach is based on a modification of the finite temperature path integral Langevin equation (PILE) method (J. Chem. Phys. 2010, 133, 124104) to the case of open Feynman paths. Such open paths are necessary for a ground state formulation. We illustrate the applicability of the method using model systems and the weakly bound water-parahydrogen dimer. We show that the method can lead to converged zero point energies and structural properties.
Mitsutake, Ayori
2015-01-01
It is important to extract reaction coordinates or order parameters from protein simulations in order to investigate the local-minimum-energy states and the transition between them. The most popular method is principal component analysis, which extracts modes with large conformational fluctuation around an average structure. For protein systems, we recently have applied relaxation mode analysis, which investigate dynamics properties of structural fluctuations of proteins and extract slow relaxation modes. In this article, we apply relaxation mode analysis to extract reaction coordinates for the system, in which there are large conformational changes such as folding/unfolding simulation. We have performed a 750 ns simulation of chignolin at a transition temperature and observed many transitions between the most stable, misfolded and unfolded states. Here, we apply principal component analysis and relaxation mode analysis to the system. In relaxation mode analysis, we extract good reaction coordinates automatic...
Govind, Chinju; Karunakaran, Venugopal
2017-04-13
Hemin is a unique model compound of heme proteins carrying out variable biological functions. Here, the excited state relaxation dynamics of heme model compounds in the ferric form are systematically investigated by changing the axial ligand (Cl/Br), the peripheral substituent (vinyl/ethyl-meso), and the solvent (methanol/DMSO) using femtosecond pump-probe spectroscopy upon excitation at 380 nm. The relaxation time constants of these model compounds are obtained by global analysis. Excited state deactivation pathway of the model compounds comprising the decay of the porphyrin excited state (S*) to ligand to metal charge transfer state (LMCT, τ1), back electron transfer from metal to ligand (MLCT, τ2), and relaxation to the ground state through different electronic spin states of iron (τ3 and τ4) are proposed along with the vibrational cooling processes. This is based on the excited state absorption spectral evolution, similarities between the transient absorption spectra of the ferric form and steady state absorption spectra of the low-spin ferrous form, and the data analysis. The observation of an increase of all the relaxation time constants in DMSO compared to the methanol reflects the stabilization of intermediate states involved in the electronic relaxation. The transient absorption spectra of met-myoglobin are also measured for comparison. Thus, the transient absorption spectra of these model compounds reveal the involvement of multiple iron spin states in the electronic relaxation dynamics, which could be an alternative pathway to the ground state beside the vibrational cooling processes and associated with the inherent features of the heme b type.
On the ground state of metallic hydrogen
Chakravarty, S.; Ashcroft, N. W.
1978-01-01
A proposed liquid ground state of metallic hydrogen at zero temperature is explored and a variational upper bound to the ground state energy is calculated. The possibility that the metallic hydrogen is a liquid around the metastable point (rs = 1.64) cannot be ruled out. This conclusion crucially hinges on the contribution to the energy arising from the third order in the electron-proton interaction which is shown here to be more significant in the liquid phase than in crystals.
A global approach to ground state solutions
Philip Korman
2008-08-01
Full Text Available We study radial solutions of semilinear Laplace equations. We try to understand all solutions of the problem, regardless of the boundary behavior. It turns out that one can study uniqueness or multiplicity properties of ground state solutions by considering curves of solutions of the corresponding Dirichlet and Neumann problems. We show that uniqueness of ground state solutions can sometimes be approached by a numerical computation.
A global approach to ground state solutions
2008-01-01
We study radial solutions of semilinear Laplace equations. We try to understand all solutions of the problem, regardless of the boundary behavior. It turns out that one can study uniqueness or multiplicity properties of ground state solutions by considering curves of solutions of the corresponding Dirichlet and Neumann problems. We show that uniqueness of ground state solutions can sometimes be approached by a numerical computation.
Electronic excited states and relaxation dynamics in polymer heterojunction systems
Ramon, John Glenn Santos
The potential for using conducting polymers as the active material in optoelectronic devices has come to fruition in the past few years. Understanding the fundamental photophysics behind their operations points to the significant role played by the polymer interface in their performance. Current device architectures involve the use of bulk heterojunctions which intimately blend the donor and acceptor polymers to significantly increase not only their interfacial surface area but also the probability of exciton formation within the vicinity of the interface. In this dissertation, we detail the role played by the interface on the behavior and performance of bulk heterojunction systems. First, we explore the relation between the exciton binding energy to the band offset in determining device characteristics. As a general rule, when the exciton binding energy is greater than the band offset, the exciton remains the lowest energy excited state leading to efficient light-emitting properties. On the other hand, if the offset is greater than the binding energy, charge separation becomes favorable leading to better photovoltaic behavior. Here, we use a Wannier function, configuration interaction based approach to examine the essential excited states and predict the vibronic absorption and emission spectra of the PPV/BBL, TFB/F8BT and PFB/F8BT heterojunctions. Our results underscore the role of vibrational relaxation in the formation of charge-transfer states following photoexcitation. In addition, we look at the relaxation dynamics that occur upon photoexcitation. For this, we adopt the Marcus-Hush semiclassical method to account for lattice reorganization in the calculation of the interconversion rates in TFB/F8BT and PFB/F8BT. We find that, while a tightly bound charge-transfer state (exciplex) remains the lowest excited state, a regeneration pathway to the optically active lowest excitonic state in TFB/F8BT is possible via thermal repopulation from the exciplex. Finally
Ground states for nonuniform periodic Ising chains
Martínez-Garcilazo, J. P.; Ramírez, C.
2015-04-01
We generalize Morita's works [J. Phys. A 7, 289 (1974), 10.1088/0305-4470/7/2/014; J. Phys. A 7, 1613 (1974), 10.1088/0305-4470/7/13/015] on ground states of Ising chains, for chains with a periodic structure and different spins, to any interaction order. The main assumption is translational invariance. The length of the irreducible blocks is a multiple of the period of the chain. If there is parity invariance, it restricts the length in general only in the diatomic case. There are degenerated states and under certain circumstances there could be nonregular ground states. We illustrate the results and give the ground state diagrams in several cases.
Slow Intramolecular Vibrational Relaxation Leads to Long-Lived Excited-State Wavepackets.
Rafiq, Shahnawaz; Scholes, Gregory D
2016-09-01
Broadband optical pump and compressed white light continuum probe were used to measure the transient excited-state absorption, ground-state bleach, and stimulated emission signals of cresyl violet solution in methanol. Amplitude oscillations caused by wavepacket motion in the ground and excited electronic states were analyzed. It was found that vibrational coherences in the excited state persist for more than the experimental waiting time window of 6 ps, and the strongest mode had a dephasing time constant of 2.4 ps. We hypothesize the dephasing of the wavepacket in the excited state is predominantly caused by intramolecular vibrational relaxation (IVR). Slow IVR indicates weak mode-mode coupling and therefore weak anharmonicity of the potential of this vibration. Thus, the initially prepared vibrational wavepacket in the excited state is not significantly perturbed by nonadiabatic coupling to other electronic states, and hence the diabatic and adiabatic representations of the system are essentially identical within the Born-Oppenheimer approximation. The wavepacket therefore evolves with time in an almost harmonic potential, slowly dephased by IVR and the pure vibrational decoherence. The consistency in the position of node (phase change in the wavepacket) in the excited-state absorption and stimulated emission signals without undergoing any frequency shift until the wavepacket is completely dephased conforms to the absence of any reactive internal conversion.
Ground states of linearly coupled Schrodinger systems
Haidong Liu
2017-01-01
Full Text Available This article concerns the standing waves of a linearly coupled Schrodinger system which arises from nonlinear optics and condensed matter physics. The coefficients of the system are spatially dependent and have a mixed behavior: they are periodic in some directions and tend to positive constants in other directions. Under suitable assumptions, we prove that the system has a positive ground state. In addition, when the L-infinity-norm of the coupling coefficient tends to zero, the asymptotic behavior of the ground states is also obtained.
Trapped Antihydrogen in Its Ground State
Gabrielse, G; Kolthammer, W S; McConnell, R; Richerme, P; Grzonka, D; Oelert, W; Sefzick, T; Zielinski, M; Fitzakerley, D W; George, M C; Hessels, E A; Storry, C H; Weel, M; Mullers, A; Walz, J
2012-01-01
Antihydrogen atoms are confined in an Ioffe trap for 15 to 1000 seconds -- long enough to ensure that they reach their ground state. Though reproducibility challenges remain in making large numbers of cold antiprotons and positrons interact, 5 +/- 1 simultaneously-confined ground state atoms are produced and observed on average, substantially more than previously reported. Increases in the number of simultaneously trapped antithydrogen atoms H are critical if laser-cooling of trapped antihydrogen is to be demonstrated, and spectroscopic studies at interesting levels of precision are to be carried out.
Lai WL
2010-01-01
Full Text Available Abstract Ground penetrating radar (GPR was used to characterize the frequency-dependent dielectric relaxation phenomena in ordinary Portland cement (OPC hydration in concrete changing from fresh to hardened state. The study was experimented by measuring the changes of GPR A-scan waveforms over a period of 90 days, and processed the waveforms with short-time Fourier transform (STFT in joint time-frequency analysis (JTFA domain rather than a conventional time or frequency domain alone. The signals of the direct wave traveled at the concrete surface and the reflected wave from an embedded steel bar were transformed with STFT, in which the changes of peak frequency over ages were tracked. The peak frequencies were found to increase with ages and the patterns were found to match closely with primarily the well-known OPC hydration process and secondarily, the evaporation effect. The close match is contributed to the simultaneous effects converting free to bound water over time, on both conventional OPC hydration and dielectric relaxation mechanisms.
Plasma Processes : Minimum dissipative relaxed states in toroidal plasmas
R Bhattacharyya; M S Janaki; B Dasgupta
2000-11-01
Relaxation of toroidal discharges is described by the principle of minimum energy dissipation together with the constraint of conserved global helicity. The resulting Euler-Lagrange equation is solved in toroidal coordinates for an axisymmetric torus by expressing the solutions in terms of Chandrasekhar-Kendall (C-K) eigenfunctions analytically continued in the complex domain. The C-K eigenfunctions are obtained as hypergeometric functions that are solutions of scalar Helmholtz equation in toroidal coordinates in the large aspect-ratio approximation. Equilibria are constructed by assuming the current to vanish at the edge of plasma. For the = 0; = 0 ( and are the poloidal and toroidal mode numbers respectively) relaxed states, the magnetic ﬁeld, current, (safety factor) and pressure proﬁles are calculated for a given value of aspect-ratio of the torus and for different values of the eigenvalue 0. The new feature of the present model is that solutions allow for both tokamak as well as RFP-like behaviour with increase in the values of 0, which is related directly to volt-sec in the experiment.
Hansen, D. Flemming; Vallurupalli, Pramodh; Kay, Lewis E. [University of Toronto, Departments of Molecular Genetics, Biochemistry and Chemistry (Canada)], E-mail: kay@pound.med.utoronto.ca
2008-07-15
Currently the main focus of structural biology is the determination of static three-dimensional representations of biomolecules that for the most part correspond to low energy (ground state) conformations. However, it is becoming increasingly well recognized that higher energy structures often play important roles in function as well. Because these conformers are populated to only low levels and are often only transiently formed their study is not amenable to many of the tools of structural biology. In this perspective we discuss the role of CPMG-based relaxation dispersion NMR spectroscopy in characterizing these low populated, invisible states. It is shown that robust methods for measuring both backbone chemical shifts and residual anisotropic interactions in the excited state are in place and that these data provide valuable restraints for structural studies of invisible conformers.
Ground state of a confined Yukawa plasma
Henning, C; Block, D; Bonitz, M; Golubnichiy, V; Ludwig, P; Piel, A
2006-01-01
The ground state of an externally confined one-component Yukawa plasma is derived analytically. In particular, the radial density profile is computed. The results agree very well with computer simulations on three-dimensional spherical Coulomb crystals. We conclude in presenting an exact equation for the density distribution for a confinement potential of arbitrary geometry.
Rearrangements in ground and excited states
de Mayo, Paul
1980-01-01
Rearrangements in Ground and Excited States, Volume 3 presents essays on the chemical generation of excited states; the cis-trans isomerization of olefins; and the photochemical rearrangements in trienes. The book also includes essays on the zimmerman rearrangements; the photochemical rearrangements of enones; the photochemical rearrangements of conjugated cyclic dienones; and the rearrangements of the benzene ring. Essays on the photo rearrangements via biradicals of simple carbonyl compounds; the photochemical rearrangements involving three-membered rings or five-membered ring heterocycles;
Effects of flotation therapy on relaxation and mental state
胡佩诚; 苏英
2004-01-01
@@ Flotation therapy is one of the models of Restricted Environmental Stimulation Therapy (REST). It has been studied and used in clinics in western countries for many years. According to the research results, flotation therapy can be used effectively in many ways.1 Some of the research done in China showed that flotation therapy could be helpful in the treatment of hypertension2 as well as cerebral paraplegia. It has also been observed in clinics that flotation therapy can induce deep relaxation, improve emotional states and have beneficial effects on some kinds of neurosis and psychosomatic diseases. But the effect of flotation therapy on the basic psychological and physiological function of ordinary Chinese has not been studied systemically. And there is no objective research result that has demonstrated the benefits of flotation therapy in Chinese clinics.
Trapping cold ground state argon atoms.
Edmunds, P D; Barker, P F
2014-10-31
We trap cold, ground state argon atoms in a deep optical dipole trap produced by a buildup cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the ground state atoms cannot be directly probed, we detect them by observing the collisional loss of cotrapped metastable argon atoms and determine an elastic cross section. Using a type of parametric loss spectroscopy we also determine the polarizability of the metastable 4s[3/2](2) state to be (7.3±1.1)×10(-39) C m(2)/V. Finally, Penning and associative losses of metastable atoms in the absence of light assisted collisions, are determined to be (3.3±0.8)×10(-10) cm(3) s(-1).
First principles calculations of relationship between the Cu surface states and relaxations
Xie Yao-Ping; Luo Ying; Liu Shao-Jun
2007-01-01
In this paper the relationship between the surface relaxations and the electron density distributions of surface states of Cu(100), Cu(110), and Cu(111) surfaces is obtained by first-principles calculations. The calculations indicate that relaxations mainly occur in the layers at which the surface states electrons are localized, and the magnitudes of the multilayer relaxations correspond to the difference of electron density of surface states between adjacent layers. The larger the interlayer relaxation is, the larger the difference of electron density of surface states between two layers is.
Electronic Ground State of Higher Acenes
Jiang, De-en
2007-01-01
We examine the electronic ground state of acenes with different number of fused benzene rings (up to 40) by using first principles density functional theory. Their properties are compared with those of infinite polyacene. We find that the ground state of acenes that consist of more than seven fused benzene rings is an antiferromagnetic (in other words, open-shell singlet) state, and we show that this singlet is not necessarily a diradical, because the spatially separated magnetizations for the spin-up and spin-down electrons increase with the size of the acene. For example, our results indicate that there are about four spin-up electrons localized at one zigzag edge of 20-acene. The reason that both acenes and polyacene have the antiferromagnetic ground state is due to the zigzag-shaped boundaries, which cause pi-electrons to localize and form spin orders at the edges. Both wider graphene ribbons and large rectangular-shaped polycyclic aromatic hydrocarbons have been shown to share this antiferromagnetic grou...
Lin, Po-Heng; Smythe, Nathan C; Gorelsky, Serge I; Maguire, Steven; Henson, Neil J; Korobkov, Ilia; Scott, Brian L; Gordon, John C; Baker, R Tom; Murugesu, Muralee
2011-10-12
Two mononuclear high-spin Fe(II) complexes with trigonal planar ([Fe(II)(N(TMS)(2))(2)(PCy(3))] (1) and distorted tetrahedral ([Fe(II)(N(TMS)(2))(2)(depe)] (2) geometries are reported (TMS = SiMe(3), Cy = cyclohexyl, depe = 1,2-bis(diethylphosphino)ethane). The magnetic properties of 1 and 2 reveal the profound effect of out-of-state spin-orbit coupling (SOC) on slow magnetic relaxation. Complex 1 exhibits slow relaxation of the magnetization under an applied optimal dc field of 600 Oe due to the presence of low-lying electronic excited states that mix with the ground electronic state. This mixing re-introduces orbital angular momentum into the electronic ground state via SOC, and 1 thus behaves as a field-induced single-molecule magnet. In complex 2, the lowest-energy excited states have higher energy due to the ligand field of the distorted tetrahedral geometry. This higher energy gap minimizes out-of-state SOC mixing and zero-field splitting, thus precluding slow relaxation of the magnetization for 2.
Magnetic properties of ground-state mesons
Simonis, V. [Vilnius University Institute of Theoretical Physics and Astronomy, Vilnius (Lithuania)
2016-04-15
Starting with the bag model a method for the study of the magnetic properties (magnetic moments, magnetic dipole transition widths) of ground-state mesons is developed. We calculate the M1 transition moments and use them subsequently to estimate the corresponding decay widths. These are compared with experimental data, where available, and with the results obtained in other approaches. Finally, we give the predictions for the static magnetic moments of all ground-state vector mesons including those containing heavy quarks. We have a good agreement with experimental data for the M1 decay rates of light as well as heavy mesons. Therefore, we expect our predictions for the static magnetic properties (i.e., usual magnetic moments) to be of sufficiently high quality, too. (orig.)
First observation of $^{13}$Li ground state
Kohley, Z; DeYoung, P A; Volya, A; Baumann, T; Bazin, D; Christian, G; Cooper, N L; Frank, N; Gade, A; Hall, C; Hinnefeld, J; Luther, B; Mosby, S; Peters, W A; Smith, J K; Snyder, J; Spyrou, A; Thoennessen, M
2013-01-01
The ground state of neutron-rich unbound $^{13}$Li was observed for the first time in a one-proton removal reaction from $^{14}$Be at a beam energy of 53.6 MeV/u. The $^{13}$Li ground state was reconstructed from $^{11}$Li and two neutrons giving a resonance energy of 120$^{+60}_{-80}$ keV. All events involving single and double neutron interactions in the Modular Neutron Array (MoNA) were analyzed, simulated, and fitted self-consistently. The three-body ($^{11}$Li+$n+n$) correlations within Jacobi coordinates showed strong dineutron characteristics. The decay energy spectrum of the intermediate $^{12}$Li system ($^{11}$Li+$n$) was described with an s-wave scattering length of greater than -4 fm, which is a smaller absolute value than reported in a previous measurement.
Magnetic properties of ground-state mesons
Simonis, Vytautas
2016-01-01
Starting with the bag model a method for the study of the magnetic properties (magnetic moments, magnetic dipole transition widths) of ground-state mesons is developed. We calculate the M1 transition moments and use them subsequently to estimate the corresponding decay widths. These are compared with experimental data, where available, and with the results obtained in other approaches. Finally, we give the predictions for the static magnetic moments of all ground-state vector mesons including those containing heavy quarks. We have a good agreement with experimental data for the M1 decay rates of light as well as heavy mesons. Therefore, we expect our predictions for the static magnetic properties (usual magnetic moments) to be of sufficiently high quality, too.
Thermal ground state and nonthermal probes
Grandou, Thierry
2015-01-01
The Euclidean formulation of SU(2) Yang-Mills thermodynamics admits periodic, (anti)selfdual solutions to the fundamental, classical equation of motion which possess one unit of topological charge: (anti)calorons. A spatial coarse graining over the central region in a pair of such localised field configurations with trivial holonomy generates an inert adjoint scalar field $\\phi$, effectively describing the pure quantum part of the thermal ground state in the induced quantum field theory. The latter's local vertices are mediated by just-not-resolved (anti)caloron centers of action $\\hbar$. This is the basic reason for a rapid convergence of the loop expansion of thermodynamical quantities, polarization tensors, etc., their effective loop momenta being severely constrained in entirely fixed and physical unitary-Coulomb gauge. Here we show for the limit of zero holonomy how (anti)calorons associate a temperature independent electric permittivity and magnetic permeability to the thermal ground state of SU(2)$_{\\t...
Electronic ground state of Ni$_2^+$
Zamudio-Bayer, V; Bülow, C; Leistner, G; Terasaki, A; Issendorff, B v; Lau, J T
2016-01-01
The $^{4}\\Phi_{9/2}$ ground state of the Ni$_2^+$ diatomic molecular cation is determined experimentally from temperature and magnetic-field-dependent x-ray magnetic circular dichroism spectroscopy in a cryogenic ion trap, where an electronic and rotational temperature of $7.4 \\pm 0.2$ K was achieved by buffer gas cooling of the molecular ion. The contribution of the magnetic dipole term to the x-ray magnetic circular dichroism spin sum rule amounts to $7\\, T_z = 0.17 \\pm 0.06$ $\\mu_B$ per atom, approximately 11 \\% of the spin magnetic moment. We find that, in general, homonuclear diatomic molecular cations of $3d$ transition metals seem to adopt maximum spin magnetic moments in their electronic ground states.
Strangeness in the baryon ground states
Semke, A
2012-01-01
We compute the strangeness content of the baryon ground states based on an analysis of recent lattice simulations of the BMW, PACS, LHPC and HSC groups for the pion-mass dependence of the baryon masses. Our results rely on the relativistic chiral Lagrangian and large-$N_c$ sum rule estimates of the counter terms relevant for the baryon masses at N$^3$LO. A partial summation is implied by the use of physical baryon and meson masses in the one-loop contributions to the baryon self energies. A simultaneous description of the lattice results of the BMW, LHPC, PACS and HSC groups is achieved. We predict the pion- and strangeness sigma terms and the pion-mass dependence of the octet and decuplet ground states at different strange quark masses.
Rearrangements in ground and excited states
de Mayo, Paul
1980-01-01
Rearrangements in Ground and Excited States, Volume 2 covers essays on the theoretical approach of rearrangements; the rearrangements involving boron; and the molecular rearrangements of organosilicon compounds. The book also includes essays on the polytopal rearrangement at phosphorus; the rearrangement in coordination complexes; and the reversible thermal intramolecular rearrangements of metal carbonyls. Chemists and people involved in the study of rearrangements will find the book invaluable.
Ground states for the fractional Schrodinger equation
Binhua Feng
2013-05-01
Full Text Available In this article, we show the existence of ground state solutions for the nonlinear Schrodinger equation with fractional Laplacian $$ (-Delta ^alpha u+ V(xu =lambda |u|^{p}uquadhbox{in $mathbb{R}^N$ for $alpha in (0,1$}. $$ We use the concentration compactness principle in fractional Sobolev spaces $H^alpha$ for $alpha in (0,1$. Our results generalize the corresponding results in the case $alpha =1$.
周登; 张澄
2002-01-01
The principle of the minimum energy dissipation rate is applied to toroidal plasmas with a coaxial direct current helicity injection. The relaxed states are analysed based on the analytical solutions of the resulting Euler-Lagrangian equations. Three typical states are found. The relaxed states are close to the Taylor state if the ratio of current density to magnetic field on the boundary is small enough. The states will deviate from the Taylor state when the ratio increases, but when it approaches a critical value the central part of relaxed plasmas may approach a force free state, and above the critical value both current and magnetic field may reverse in the central part.
Woltjer-Taylor State Without Taylor's Conjecture - Plasma Relaxation at all Wavelengths
Qin, Hong; Liu, Wandong; Li, Hong; Squire, Jonathan
2012-10-10
In astrophysical and laboratory plasmas, it has been discovered that plasmas relax towards the well-known Woltjer-Taylor state specified by ∇ x B = αB for a constant α . To explain how such a relaxed state is reached, Taylor developed his famous relaxation theory based on the conjecture that the relaxation is dominated by short wavelength fluctuations. However, there is no conclusive experimental and numerical evidence to support Taylor's conjecture. A new theory is developed, which predicts that the system will evolve towards the Woltjer-Taylor state for an arbitrary fluctuation spectrum.
Farr, Erik P.; Zho, Chen-Chen; Challa, Jagannadha R.; Schwartz, Benjamin J.
2017-08-01
The structure of the hydrated electron, particularly whether it exists primarily within a cavity or encompasses interior water molecules, has been the subject of much recent debate. In Paper I [C.-C. Zho et al., J. Chem. Phys. 147, 074503 (2017)], we found that mixed quantum/classical simulations with cavity and non-cavity pseudopotentials gave different predictions for the temperature dependence of the rate of the photoexcited hydrated electron's relaxation back to the ground state. In this paper, we measure the ultrafast transient absorption spectroscopy of the photoexcited hydrated electron as a function of temperature to confront the predictions of our simulations. The ultrafast spectroscopy clearly shows faster relaxation dynamics at higher temperatures. In particular, the transient absorption data show a clear excess bleach beyond that of the equilibrium hydrated electron's ground-state absorption that can only be explained by stimulated emission. This stimulated emission component, which is consistent with the experimentally known fluorescence spectrum of the hydrated electron, decreases in both amplitude and lifetime as the temperature is increased. We use a kinetic model to globally fit the temperature-dependent transient absorption data at multiple temperatures ranging from 0 to 45 °C. We find the room-temperature lifetime of the excited-state hydrated electron to be 137 ±40 fs, in close agreement with recent time-resolved photoelectron spectroscopy (TRPES) experiments and in strong support of the "non-adiabatic" picture of the hydrated electron's excited-state relaxation. Moreover, we find that the excited-state lifetime is strongly temperature dependent, changing by slightly more than a factor of two over the 45 °C temperature range explored. This temperature dependence of the lifetime, along with a faster rate of ground-state cooling with increasing bulk temperature, should be directly observable by future TRPES experiments. Our data also suggest
The polaron: Ground state, excited states, and far from equilibrium
Trugman, S.A. [Los Alamos National Lab., NM (United States). Theory Div.; Bonca, J. [Univ. of Ljubljana (Slovenia)]|[Jozef Stefan Inst., Ljubljana (Slovenia)
1998-12-01
The authors describe a variational approach for solving the Holstein polaron model with dynamical quantum phonons on an infinite lattice. The method is simple, fast, extremely accurate, and gives ground and excited state energies and wavefunctions at any momentum k. The method can also be used to calculate coherent quantum dynamics for inelastic tunneling and for strongly driven polarons far from equilibrium.
Thermodynamic Ground States of Complex Oxide Heterointerfaces
Gunkel, F.; Hoffmann-Eifert, S.; Heinen, R. A.
2017-01-01
The formation mechanism of 2-dimensional electron gases (2DEGs) at heterointerfaces between nominally insulating oxides is addressed with a thermodynamical approach. We provide a comprehensive analysis of the thermodynamic ground states of various 2DEG systems directly probed in high temperature...... equilibrium conductivity measurements. We unambiguously identify two distinct classes of oxide heterostructures: For epitaxial perovskite/perovskite heterointerfaces (LaAlO3/SrTiO3, NdGaO3/SrTiO3, and (La,Sr)(Al,Ta)O3/SrTiO3), we find the 2DEG formation being based on charge transfer into the interface...
Superimposed particles in 1D ground states
Sueto, Andras, E-mail: suto@szfki.hu [Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, PO Box 49, H-1525 Budapest (Hungary)
2011-01-21
For a class of nonnegative, range-1 pair potentials in one-dimensional continuous space we prove that any classical ground state of lower density {>=}1 is a tower-lattice, i.e. a lattice formed by towers of particles the heights of which can differ only by 1, and the lattice constant is 1. The potential may be flat or may have a cusp at the origin; it can be continuous, but its derivative has a jump at 1. The result is valid on finite intervals or rings of integer length and on the whole line.
Ground-state structures of Hafnium clusters
Ng, Wei Chun; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technoloty, Multimedia University, Melaca Campus, 75450 Melaka (Malaysia)
2015-04-24
Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.
New ground state for quantum gravity
Magueijo, Joao
2012-01-01
In this paper we conjecture the existence of a new "ground" state in quantum gravity, supplying a wave function for the inflationary Universe. We present its explicit perturbative expression in the connection representation, exhibiting the associated inner product. The state is chiral, dependent on the Immirzi parameter, and is the vacuum of a second quantized theory of graviton particles. We identify the physical and unphysical Hilbert sub-spaces. We then contrast this state with the perturbed Kodama state and explain why the latter can never describe gravitons in a de Sitter background. Instead, it describes self-dual excitations, which are composites of the positive frequencies of the right-handed graviton and the negative frequencies of the left-handed graviton. These excitations are shown to be unphysical under the inner product we have identified. Our rejection of the Kodama state has a moral tale to it: the semi-classical limit of quantum gravity can be the wrong path for making contact with reality (w...
Impact of luminescence quenching on relaxation-oscillation frequency in solid-state lasers
Agazzi, L.; Bernhardi, Edward; Worhoff, Kerstin; Pollnau, Markus
Measurement of the laser relaxation-oscillation frequency as a function of pump rate allows one to determine parameters of the laser medium or cavity. We show that luminescence quenching of a fraction of the rare-earth ions in a solid-state laser affects the relaxation oscillations, resulting in
Ground state of high-density matter
Copeland, ED; Kolb, Edward W.; Lee, Kimyeong
1988-01-01
It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true ground state of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector.
Ground State Properties of Neutron Magic Nuclei
Saxena, G
2016-01-01
A systematic study of the ground state properties of the entire chains of even even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82 and 126 has been carried out using relativistic mean field (rmf) plus Bardeen Cooper Schrieffer (BCS) approach. Our present investigation includes deformation, binding energy, two proton separation energy, single particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using non relativistic approach (Skyrme Hartree Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of the proton and neutron drip lines, the (Z,N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.
Thermodynamic ground states of platinum metal nitrides
Aberg, D; Sadigh, B; Crowhurst, J; Goncharov, A
2007-10-09
We have systematically studied the thermodynamic stabilities of various phases of the nitrides of the platinum metal elements using density functional theory. We show that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in which the metal ions occupy simple tetragonal lattice sites, have lower formation enthalpies at ambient conditions than any previously proposed structures. The region of stability can extend up to 17 GPa for PtN{sub 2}. Furthermore, we show that according to calculations using the local density approximation, these new compounds are also thermodynamically stable at ambient pressure and thus may be the ground state phases for these materials. We further discuss the fact that the local density and generalized gradient approximations predict different values of the absolute formation enthalpies as well different relative stabilities between simple tetragonal and the pyrite or marcasite structures.
Chen, Lanlan; Sugi, Takenao; Shirakawa, Shuichiro; Zou, Junzhong; Nakamura, Masatoshi
Feature extraction for mental fatigue and relaxation states is helpful to understand the mechanisms of mental fatigue and search effective relaxation technique in sustained work environments. Experiment data of human states are often affected by external and internal factors, which increase the difficulties to extract common features. The aim of this study is to explore appropriate methods to eliminate individual difference and enhance common features. Mental fatigue and relaxation experiments are executed on 12 subjects. An integrated and evaluation system is proposed, which consists of subjective evaluation (visual analogue scale), calculation performance and neurophysiological signals especially EEG signals. With consideration of individual difference, the common features of multi-estimators testify the effectiveness of relaxation in sustained mental work. Relaxation technique can be practically applied to prevent accumulation of mental fatigue and keep mental health. The proposed feature extraction methods are widely applicable to obtain common features and release the restriction for subjection selection and experiment design.
Liquid-state paramagnetic relaxation from first principles
Rantaharju, Jyrki; Vaara, Juha
2016-10-01
We simulate nuclear and electron spin relaxation rates in a paramagnetic system from first principles. Sampling a molecular dynamics trajectory with quantum-chemical calculations produces a time series of the instantaneous parameters of the relevant spin Hamiltonian. The Hamiltonians are, in turn, used to numerically solve the Liouville-von Neumann equation for the time evolution of the spin density matrix. We demonstrate the approach by studying the aqueous solution of the Ni2 + ion. Taking advantage of Kubo's theory, the spin-lattice (T1) and spin-spin (T2) relaxation rates are extracted from the simulations of the time dependence of the longitudinal and transverse magnetization, respectively. Good agreement with the available experimental data is obtained by the method.
Perturbations and quantum relaxation
Kandhadai, Adithya
2016-01-01
We investigate whether small perturbations can cause relaxation to quantum equilibrium over very long timescales. We consider in particular a two-dimensional harmonic oscillator, which can serve as a model of a field mode on expanding space. We assume an initial wave function with small perturbations to the ground state. We present evidence that the trajectories are highly confined so as to preclude relaxation to equilibrium even over very long timescales. Cosmological implications are briefly discussed.
Shelby, Megan L.; Lestrange, Patrick J.; Jackson, Nicholas E.
2016-01-01
Photoexcited Nickel(II) tetramesitylporphyrin (NiTMP), like many open-shell metalloporphyrins, relaxes rapidly through multiple electronic states following an initial porphyrin-based excitation, some involving metal centered electronic configuration changes that could be harnessed catalytically b...
Xu, Jinsheng; Ju, Yutao; Han, Bo; Zhou, Changsheng; Zheng, Jian
2013-11-01
The main goal of this work is to obtain relaxation curves of Hydroxyl-Terminated Polybutadiene (HTPB) propellant under unsteady temperature states. A series of relaxation tests of HTPB were carried out, with the strain level ɛ 0 of the tests being applied with a ramp time of strain rate . A method is proposed to compensate for stress relaxation during the period of strain rate loading. The proposed method is compared to a numerical method and a general method in terms of accuracy of determination of relaxation modulus. The results show that the relaxation moduli obtained by the proposed method and the numerical method are more accurate than those from the general method; in addition, the proposed method is more convenient in data processing. The relaxation modulus values under unsteady temperature states were obtained from a series of relaxation curves under constant temperature, and at different temperatures according to Time-Temperature Superposition Principle (TTSP). In this work, reduced time is defined as a function of time-temperature shift factor a T and a variable ψ( T) called `zero time' which depends on temperature. A comparison of test results showed that the values of relaxation modulus that take `zero time' into account are more accurate than those without `zero time'.
Relaxed states in electron-depleted electronegative dusty plasmas with two-negative ion species
Iqbal, M.; Iqbal
2014-02-01
The relaxation of an electron-depleted electronegative dusty plasma with two-negative ions is investigated. When the ratio of canonical vorticities to corresponding flows of all the plasma species is the same and all inertial and non-inertial forces are present, the relaxed state appears as a double Beltrami magnetic field which is the superposition of two force-free relaxed states. The numerical results show that highly diamagnetic relaxed magnetic fields can be obtained by controlling the flow and vorticities through a single Beltrami parameter. The study is useful to investigate the creation of diamagnetic plasma configurations which are considered to be very important in the context of nuclear fusion.
Relaxation of coherent states in a two-qubit NMR quadrupole system
Sarthour, R.S.; Guimaraes, A.P.; Oliveira, I.S. [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Azevedo, E.R. de; Bonk, F.A.; Vidoto, E.L.G.; Bonagamba, T.J. [Universidade de Sao Paulo (IFSC/USP), Sao Carlos, SP (Brazil). Inst. de Fisica; Freitas, J.C.C. [Universidade Federal do Espirito Santo (UFES), Vitoria, ES (Brazil). Dept. de Fisica
2003-07-01
Full text: Pulse Nuclear Magnetic Resonance (NMR) is one of the most serious candidates as an experimental technique for implementing quantum algorithms. To the present date, this technique is in fact the only one where full demonstrations of quantum algorithms implementations have been carried out, in spite of various technical difficulties. On NMR quantum computers, gates and subroutines are encoded as radiofrequency pulse sequences, which must act over coherent states. These sequences usually take tens of milliseconds to be implemented, and during this time the system relax towards equilibrium. Therefore, studies of relaxation times are very important to the realization of quantum algorithms via NMR. In this work we studied the longitudinal relaxation of various coherent states on the NMR quantum computing two-qubit quadrupole system, {sup 23}Na in C{sub 10}H{sub 21}NaO{sub 4}S liquid crystal at room temperature. Relaxation of pseudo-pure states |00>, |01>, |10>, |11>, pseudo-Bell states |01> + |10> and |00> + |11> and Hadamard states |00> + |01> and |10> + |11> were investigated. Experimental curves follow a multi exponential model of relaxation which takes into account mixed, dipolar magnetic and quadrupolar electric interactions. (author)
Relaxed, minimum dissipation states, for a flux core spheromak sustained by helicity injection
Farengo, R; Caputi, KI
Minimum dissipation states of a flux core spheromak sustained by helicity injection are presented. Helicity balance is used as a constraint and the resistivity is considered to be non-uniform. Two types of relaxed states are found: one has a central core formed by the flux that links the electrodes
Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance
Li, Zhaokai; Chen, Hongwei; Lu, Dawei; Whitfield, James D; Peng, Xinhua; Aspuru-Guzik, Alán; Du, Jiangfeng
2011-01-01
Quantum ground-state problems are computationally hard problems; for general many-body Hamiltonians, there is no classical or quantum algorithm known to be able to solve them efficiently. Nevertheless, if a trial wavefunction approximating the ground state is available, as often happens for many problems in physics and chemistry, a quantum computer could employ this trial wavefunction to project the ground state by means of the phase estimation algorithm (PEA). We performed an experimental realization of this idea by implementing a variational-wavefunction approach to solve the ground-state problem of the Heisenberg spin model with an NMR quantum simulator. Our iterative phase estimation procedure yields a high accuracy for the eigenenergies (to the 10^-5 decimal digit). The ground-state fidelity was distilled to be more than 80%, and the singlet-to-triplet switching near the critical field is reliably captured. This result shows that quantum simulators can better leverage classical trial wavefunctions than c...
Debashis Mukherjee
2002-06-01
Full Text Available Abstract: We present in this paper two new versions of Rayleigh-SchrÃ‚Â¨odinger (RS and the Brillouin-Wigner (BW state-specific multi-reference perturbative theories (SSMRPT which stem from our state-specific multi-reference coupled-cluster formalism (SS-MRCC, developed with a complete active space (CAS. They are manifestly sizeextensive and are designed to avoid intruders. The combining coefficients cÃŽÂ¼ for the model functions ÃÂ†ÃŽÂ¼ are completely relaxed and are obtained by diagonalizing an effective operator in the model space, one root of which is the target eigenvalue of interest. By invoking suitable partitioning of the hamiltonian, very convenient perturbative versions of the formalism in both the RS and the BW forms are developed for the second order energy. The unperturbed hamiltonians for these theories can be chosen to be of both MÃÂ†ller-Plesset (MP and Epstein-Nesbet (EN type. However, we choose the corresponding Fock operator fÃŽÂ¼ for each model function ÃÂ†ÃŽÂ¼, whose diagonal elements are used to define the unperturbed hamiltonian in the MP partition. In the EN partition, we additionally include all the diagonal direct and exchange ladders. Our SS-MRPT thus utilizes a multi-partitioning strategy. Illustrative numerical applications are presented for potential energy surfaces (PES of the ground (1ÃŽÂ£+ and the first delta (1ÃŽÂ” states of CH+ which possess pronounced multi-reference character. Comparison of the results with the corresponding full CI values indicates the efficacy of our formalisms.
Ultrafast excited state relaxation in long-chain polyenes
Antognazza, Maria Rosa, E-mail: mariarosa.antognazza@polimi.it [Center for Nano Science and Technology of IIT-PoliMI, via Pascoli 70/3, 20133 Milano (Italy); Lueer, Larry [National Laboratory for Ultrafast and Ultraintense Optical Science, CNR-INFM, Dipartimento di Fisica, Politecnico di Milano, P.za L. da Vinci 32, 20133 Milano (Italy); Madrid Institute of Advanced Studies, IMDEA Nanociencia, Faculdad de Ciencias, Av. Tomas y Valiente 7, 28049 Madrid (Spain); Polli, Dario [National Laboratory for Ultrafast and Ultraintense Optical Science, CNR-INFM, Dipartimento di Fisica, Politecnico di Milano, P.za L. da Vinci 32, 20133 Milano (Italy); Christensen, Ronald L. [Department of Chemistry, Bowdoin College, Brunswick, ME 04011 (United States); Schrock, Richard R. [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Lanzani, Guglielmo [Center for Nano Science and Technology of IIT-PoliMI, via Pascoli 70/3, 20133 Milano (Italy); National Laboratory for Ultrafast and Ultraintense Optical Science, CNR-INFM, Dipartimento di Fisica, Politecnico di Milano, P.za L. da Vinci 32, 20133 Milano (Italy); Cerullo, Giulio [National Laboratory for Ultrafast and Ultraintense Optical Science, CNR-INFM, Dipartimento di Fisica, Politecnico di Milano, P.za L. da Vinci 32, 20133 Milano (Italy)
2010-07-19
Graphical abstract: Excited state dynamics of a long-chain polyene studied by femtosecond pump-probe spectroscopy. - Abstract: We present a comprehensive study, by femtosecond pump-probe spectroscopy, of excited state dynamics in a polyene that approaches the infinite chain limit. By excitation with sub-10-fs pulses resonant with the 0-0 S{sub 0} {yields} S{sub 2} transition, we observe rapid loss of stimulated emission from the bright excited state S{sub 2}, followed by population of the hot S{sub 1} state within 150 fs. Vibrational cooling of S{sub 1} takes place within 500 fs and is followed by decay back to S{sub 0} with 1 ps time constant. By excitation with excess vibrational energy we also observe the ultrafast formation of a long-living absorption, that is assigned to the triplet state generated by singlet fission.
Electronic relaxation of deep bulk trap and interface state in ZnO ceramics
Yang Yan; Li Sheng-Tao; Ding Can; Cheng Peng-Fei
2011-01-01
This paper investigates the electronic relaxation of deep bulk trap and interface state in ZnO ceramics based on dielectric spectra measured in a wide range of temperature, frequency and bias, in addition to the steady state response. It discusses the nature of net current flowing over the barrier affected by interface state, and then obtains temperature-dependent barrier height by approximate calculation from steady Ⅰ-Ⅴ (current-voltage) characteristics. Additional conductance and capacitance arising from deep bulk trap relaxation are calculated based on the displacement of the cross point between deep bulk trap and Fermi level under small AC signal. Prom the resonances due to deep bulk trap relaxation on dielectric spectra, the activation energies are obtained as 0.22 eV and 0.35 eV, which are consistent with the electronic levels of the main defect interstitial Zn and vacancy oxygen in the depletion layer. Under moderate bias, another resonance due to interface relaxation is shown on the dielectric spectra. The DC-like conductance is also observed in high temperature region on dielectric spectra, and the activation energy is much smaller than the barrier height in steady state condition, which is attributed to the displacement current coming from the shallow bulk trap relaxation or other factors.
Jahur A Mondal; Sandeep Verma; Hirendra N Ghosh; Dipak K Palit
2008-01-01
Relaxation dynamics of the excited singlet states of 2,5-bis-(N-methyl-N-1,3-propdienylaniline)-cyclopentanone (MPAC), a ketocyanine dye, have been investigated using steady-state absorption and emission as well as femtosecond time-resolved absorption spectroscopic techniques. Following photoexcitation using 400 nm light, the molecule is excited to the S2 state, which is fluorescent in rigid matrices at 77 K. S2 state is nearly non-fluorescent in solution and has a very short lifetime (0.5 ± 0.2 ps). In polar aprotic solvents, the S1 state follows a complex multi-exponential relaxation dynamics consisting of torsional motion of the donor groups, solvent re-organization as well as photoisomerization processes. However, in alcoholic solvents, solvent re-organization via intermolecular hydrogen-bonding interaction is the only relaxation process observed in the S1 state. In trifluoroethanol, a strong hydrogen bonding solvent, conversion of the non-hydrogen-bonded form, which is formed following photoexcitation, to the hydrogen-bonded complex has been clearly evident in the relaxation process of the S1 state.
Ultrafast excited state relaxation in long-chain polyenes
Antognazza, Maria Rosa; Lüer, Larry; Polli, Dario; Christensen, Ronald L.; Schrock, Richard R.; Lanzani, Guglielmo; Cerullo, Giulio
2010-07-01
We present a comprehensive study, by femtosecond pump-probe spectroscopy, of excited state dynamics in a polyene that approaches the infinite chain limit. By excitation with sub-10-fs pulses resonant with the 0-0 S 0 → S 2 transition, we observe rapid loss of stimulated emission from the bright excited state S 2, followed by population of the hot S 1 state within 150 fs. Vibrational cooling of S 1 takes place within 500 fs and is followed by decay back to S 0 with 1 ps time constant. By excitation with excess vibrational energy we also observe the ultrafast formation of a long-living absorption, that is assigned to the triplet state generated by singlet fission.
E.Javadimanesh; H.Hassanabadi; A.A.Rajabi; H.Rahimov; S.Zarrinkamar
2012-01-01
We study the half-lives of some nuclei via the alpha-decay process from ground state to ground state. To go through the problem, we have considered a potential model with Yukawa proximity potential and have thereby calculated the half-lives. The comparison with the existing data is motivating.
Flower, D.R. [Physics Department, The University, Durham DH1 3LE (United Kingdom); Roueff, E. [URA 173, associee au CNRS et a l' Universite Paris 7, et DAEC, Observatoire de Paris, F-92195 Meudon Principal Cedex (France)
1999-07-28
We have computed cross sections and rate coefficients for rovibrational transitions in ortho- and para-H{sub 2}, induced by ground state ({nu}=0, J=1) ortho-H{sub 2}. These results complement our previous calculations relating to excitation by para-H{sub 2} ({nu}=0, J=0). The cross sections are found to be insensitive to the rotational state of the perturber. Discrepancies with measurements of the rate coefficient for v=1{yields}0 vibrational relaxation at low temperatures persist. The value of this rate coefficient at low temperatures is shown to be determined by a combination of the Wigner threshold law and the presence of a quantal interference minimum. Further experimental and theoretical work on the H{sub 2}-H{sub 2} system is called for in order to resolve the remaining discrepancies. (author)
Ground state correlations and mean field in 16O
Heisenberg, Jochen H.; Mihaila, Bogdan
1999-03-01
We use the coupled cluster expansion [exp(S) method] to generate the complete ground state correlations due to the NN interaction. Part of this procedure is the calculation of the two-body G matrix inside the nucleus in which it is being used. This formalism is being applied to 16O in a configuration space of 50ħω. The resulting ground state wave function is used to calculate the binding energy and one- and two-body densities for the ground state of 16O.
Ground state correlations and mean-field in $^{16}$O
Heisenberg, J H; Heisenberg, Jochen H.; Mihaila, Bogdan.
1999-01-01
We use the coupled cluster expansion ($\\exp(S)$ method) to generate the complete ground state correlations due to the $NN$ interaction. Part of this procedure is the calculation of the two-body ${\\mathbf G}$ matrix inside the nucleus in which it is being used. This formalism is being applied to $^{16}$O in a configuration space of 35 $\\hbar\\omega$. The resulting ground state wave function is used to calculate the binding energy and one- and two-body densities for the ground state of~$^{16}$O.
Classical ground states of symmetric Heisenberg spin systems
Schmidt, H J
2003-01-01
We investigate the ground states of classical Heisenberg spin systems which have point group symmetry. Examples are the regular polygons (spin rings) and the seven quasi-regular polyhedra including the five Platonic solids. For these examples, ground states with special properties, e.g. coplanarity or symmetry, can be completely enumerated using group-theoretical methods. For systems having coplanar (anti-) ground states with vanishing total spin we also calculate the smallest and largest energies of all states having a given total spin S. We find that these extremal energies depend quadratically on S and prove that, under certain assumptions, this happens only for systems with coplanar S = 0 ground states. For general systems the corresponding parabolas represent lower and upper bounds for the energy values. This provides strong support and clarifies the conditions for the so-called rotational band structure hypothesis which has been numerically established for many quantum spin systems.
Statistical theory of relaxation of high-energy electrons in quantum Hall edge states
Lunde, Anders Mathias; Nigg, Simon E.
2016-07-01
We investigate theoretically the energy exchange between the electrons of two copropagating, out-of-equilibrium edge states with opposite spin polarization in the integer quantum Hall regime. A quantum dot tunnel coupled to one of the edge states locally injects electrons at high energy. Thereby a narrow peak in the energy distribution is created at high energy above the Fermi level. A second downstream quantum dot performs an energy-resolved measurement of the electronic distribution function. By varying the distance between the two dots, we are able to follow every step of the energy exchange and relaxation between the edge states, even analytically under certain conditions. In the absence of translational invariance along the edge, e.g., due to the presence of disorder, energy can be exchanged by non-momentum-conserving two-particle collisions. For weakly broken translational invariance, we show that the relaxation is described by coupled Fokker-Planck equations. From these we find that relaxation of the injected electrons can be understood statistically as a generalized drift-diffusion process in energy space for which we determine the drift velocity and the dynamical diffusion parameter. Finally, we provide a physically appealing picture in terms of individual edge-state heating as a result of the relaxation of the injected electrons.
Spin-Exchange Collisions of the Ground State of Cs Atoms in a High Magnetic Field
FU Li-Ping; LUO Jun; ZENG Xi-Zhi
2000-01-01
Cs atoms were optically pumped with a Ti:sapphire laser in a magnetic field of 1.516 T. Steady absorption spectra and populations of Zeeman sublevels of the ground state of Cs in N2 gas at various pressures (5, 40, and 80 Torr)were obtained. The results show that in a high magnetic field, the combined electron-nuclear spin transition(flip-flop transition), which is mainly induced by the collision modification δa( J.I)of hyperfine interaction, is an important relaxation mechanism at high buffer-gas pressures.
Adrjanowicz, K.; Paluch, M.; Ngai, K. L.
2010-03-01
By using the dielectric relaxation method proposed recently by Casalini and Roland (2009 Phys. Rev. Lett. 102 035701), we were able to determine the structural α-relaxation times deep in the glassy state of the pharmaceutical, Telmisartan. Normally, deep in the glassy state τα is so long that it cannot be measured but τβ, which is usually much shorter, can be directly determined. The method basically takes advantage of the connection between the α-relaxation and the secondary β-relaxation of the Johari-Goldstein kind, including a relation between their relaxation times τα and τβ, respectively. Thus, τα of Telmisartan were determined by monitoring the change of the dielectric β-loss, ɛ'', with physical aging time at temperatures well below the vitrification temperature. The values of τα were compared with those expected by the coupling model (CM). Unequivocal comparison cannot be made in the case of Telmisartan because its β-loss peak is extremely broad, and the CM predicts only an order of magnitude agreement between the primitive relaxation frequency and the β-peak frequency. We also made an attempt to analyze all isothermal and aging susceptibility data after transformation into the electric modulus representation. The τα found in the glass state by using the method of Casalini and Roland in the modulus representation are similar to those obtained in the susceptibility representation. However, it is remarkable that the stretching parameter βKWW - M = 0.51 in the electric modulus representation gives more precise fits to the aging data than in the susceptibility representation with βKWW = 0.61. Our results suggest that the electric modulus representation may be useful as an alternative to analyze aging data, especially in the case of highly polar glassformers having a large ratio of low frequency and high frequency dielectric constants, such as the Telmisartan studied.
Ground state energy of the modified Nambu-Goto string
Hadasz, L
1998-01-01
We calculate, using zeta function regularization method, semiclassical energy of the Nambu-Goto string supplemented with the boundary, Gauss-Bonnet term in the action and discuss the tachyonic ground state problem.
Arsenic in Ground Water of the United States - Direct Download
U.S. Geological Survey, Department of the Interior — This image shows national-scale patterns of naturally occurring arsenic in potable ground-water resources of the continental United States. The image was generated...
ON GROUND STATE SOLUTIONS FOR SUPERLINEAR DIRAC EQUATION
张建; 唐先华; 张文
2014-01-01
This article is concerned with the nonlinear Dirac equations Under suitable assumptions on the nonlinearity, we establish the existence of ground state solutions by the generalized Nehari manifold method developed recently by Szulkin and Weth.
Diffusion-relaxation distribution functions of sedimentary rocks in different saturation states.
Hürlimann, M D; Flaum, M; Venkataramanan, L; Flaum, C; Freedman, R; Hirasaki, G J
2003-01-01
We present diffusion-relaxation distribution functions measured on four rock cores that were prepared in a succession of different saturation states of brine and crude oil. The measurements were performed in a static gradient field at a Larmor frequency of 1.76 MHz. The diffusion-relaxation distribution functions clearly separate the contributions from the two fluid phases. The results can be used to identify the wetting and non-wetting phase, to infer fluid properties of the phases, and to obtain additional information on the geometrical arrangement of the phases. We also observe effects due to restricted diffusion and susceptibility induced internal gradients.
Entanglement of two ground state neutral atoms using Rydberg blockade
Miroshnychenko, Yevhen; Browaeys, Antoine; Evellin, Charles
2011-01-01
We report on our recent progress in trapping and manipulation of internal states of single neutral rubidium atoms in optical tweezers. We demonstrate the creation of an entangled state between two ground state atoms trapped in separate tweezers using the effect of Rydberg blockade. The quality of...
Borromean ground state of fermions in two dimensions
G. Volosniev, A.; V. Fedorov, D.; S. Jensen, A.;
2014-01-01
-body threshold. They are the lowest in a possible sequence of so-called super-Efimov states. While the observation of the super-Efimov scaling could be very difficult, the borromean ground state should be observable in cold atomic gases and could be the basis for producing a quantum gas of three-body states...
Theory of ground state factorization in quantum cooperative systems.
Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio
2008-05-16
We introduce a general analytic approach to the study of factorization points and factorized ground states in quantum cooperative systems. The method allows us to determine rigorously the existence, location, and exact form of separable ground states in a large variety of, generally nonexactly solvable, spin models belonging to different universality classes. The theory applies to translationally invariant systems, irrespective of spatial dimensionality, and for spin-spin interactions of arbitrary range.
Quasiparticle Random Phase Approximation with an optimal Ground State
Simkovic, F; Raduta, A A
2001-01-01
A new Quasiparticle Random Phase Approximation approach is presented. The corresponding ground state is variationally determined and exhibits a minimum energy. New solutions for the ground state, some with spontaneously broken symmetry, of a solvable Hamiltonian are found. A non-iterative procedure to solve the non-linear QRPA equations is used and thus all possible solutions are found. These are compared with the exact results as well as with the solutions provided by other approaches.
Sakai, H. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan)]. E-mail: sakai.hironori@jaea.go.jp; Kambe, S. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Tokunaga, Y. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Fujimoto, T. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Walstedt, R.E. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Yasuoka, H. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Aoki, D. [Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Homma, Y. [Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Yamamoto, E. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Nakamura, A. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Shiokawa, Y. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Nakajima, K. [Department of Nuclear Energy System, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Arai, Y. [Department of Nuclear Energy System, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Matsuda, T.D. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Haga, Y. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Onuki, Y. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043 (Japan)
2007-03-15
The spin-lattice relaxation rates (1/T{sub 1}) have been measured under zero field using nuclear quadrupole resonance (NQR) lines in superconductor PuRhGa{sub 5} and Pauli-paramagnet LuCoGa{sub 5}. In the reference LuCoGa{sub 5} with fully-occupied 4f shell, the 1/T{sub 1} shows the constant behavior of (T{sub 1}T){sup -1}=0.495+/-0.002(sK){sup -1}. On the other hand, in PuRhGa{sub 5}, 1/T{sub 1} is much larger than in LuCoGa{sub 5} and the 1/T{sub 1}{proportional_to}T behavior below {approx}30K is seen, where its (T{sub 1}T){sup -1} value is 3.27+/-0.005(sK){sup -1}. These results suggest a development of coherent Fermi liquid state incorporated with 5f electrons below {approx}30K in PuRhGa{sub 5}.
The logarithmic relaxation process and the critical temperature of liquids in nano-confined states
Chen, Changjiu; Wong, Kaikin; Mole, Richard A.; Yu, Dehong; Chathoth, Suresh M.
2016-09-01
The logarithmic relaxation process is the slowest of all relaxation processes and is exhibited by only a few molecular liquids and proteins. Bulk salol, which is a glass-forming liquid, is known to exhibit logarithmic decay of intermediate scattering function for the β-relaxation process. In this article, we report the influence of nanoscale confinements on the logarithmic relaxation process and changes in the microscopic glass-transition temperature of salol in the carbon and silica nanopores. The generalized vibrational density-of-states of the confined salol indicates that the interaction of salol with ordered nanoporous carbon is hydrophilic in nature whereas the interaction with silica surfaces is more hydrophobic. The mode-coupling theory critical temperature derived from the QENS data shows that the dynamic transition occurs at much lower temperature in the carbon pores than in silica pores. The results of this study indicate that, under nano-confinements, liquids that display logarithmic β-relaxation phenomenon undergo a unique glass transition process.
Lundstroem, Patrik [Linkoeping University, Molecular Biotechnology/IFM (Sweden); Lin Hong [Hospital for Sick Children, Molecular Structure and Function (Canada); Kay, Lewis E. [University of Toronto, Department of Medical Genetics (Canada)], E-mail: kay@pound.med.utoronto.ca
2009-07-15
A labeling scheme is introduced that facilitates the measurement of accurate {sup 13}C{sup {beta}} chemical shifts of invisible, excited states of proteins by relaxation dispersion NMR spectroscopy. The approach makes use of protein over-expression in a strain of E. coli in which the TCA cycle enzyme succinate dehydrogenase is knocked out, leading to the production of samples with high levels of {sup 13}C enrichment (30-40%) at C{sup {beta}} side-chain carbon positions for 15 of the amino acids with little {sup 13}C label at positions one bond removed ({approx}5%). A pair of samples are produced using [1-{sup 13}C]-glucose/NaH{sup 12}CO{sub 3} or [2-{sup 13}C]-glucose as carbon sources with isolated and enriched (>30%) {sup 13}C{sup {beta}} positions for 11 and 4 residues, respectively. The efficacy of the labeling procedure is established by NMR spectroscopy. The utility of such samples for measurement of {sup 13}C{sup {beta}} chemical shifts of invisible, excited states in exchange with visible, ground conformations is confirmed by relaxation dispersion studies of a protein-ligand binding exchange reaction in which the extracted chemical shift differences from dispersion profiles compare favorably with those obtained directly from measurements on ligand free and fully bound protein samples.
Toward Triplet Ground State NaLi Molecules
Ebadi, Sepehr; Jamison, Alan; Rvachov, Timur; Jing, Li; Son, Hyungmok; Jiang, Yijun; Zwierlein, Martin; Ketterle, Wolfgang
2016-05-01
The NaLi molecule is expected to have a long lifetime in the triplet ground-state due to its fermionic nature, large rotational constant, and weak spin-orbit coupling. The triplet state has both electric and magnetic dipole moments, affording unique opportunities in quantum simulation and ultracold chemistry. We have mapped the excited state NaLi triplet potential by means of photoassociation spectroscopy. We report on this and our further progress toward the creation of the triplet ground-state molecules using STIRAP. NSF, ARO-MURI, Samsung, NSERC.
Surface hopping investigation of the relaxation dynamics in radical cations
Assmann, Mariana; Matsika, Spiridoula, E-mail: smatsika@temple.edu [Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 (United States); Weinacht, Thomas [Department of Physics, Stony Brook University, Stony Brook, New York 11794 (United States)
2016-01-21
Ionization processes can lead to the formation of radical cations with population in several ionic states. In this study, we examine the dynamics of three radical cations starting from an excited ionic state using trajectory surface hopping dynamics in combination with multiconfigurational electronic structure methods. The efficiency of relaxation to the ground state is examined in an effort to understand better whether fragmentation of cations is likely to occur directly on excited states or after relaxation to the ground state. The results on cyclohexadiene, hexatriene, and uracil indicate that relaxation to the ground ionic state is very fast in these systems, while fragmentation before relaxation is rare. Ultrafast relaxation is facilitated by the close proximity of electronic states and the presence of two- and three-state conical intersections. Examining the properties of the systems in the Franck-Condon region can give some insight into the subsequent dynamics.
Drews, Björn; Jachymski, Krzysztof; Idziaszek, Zbigniew; Denschlag, Johannes Hecker
2016-01-01
Exploring inelastic and reactive collisions on the quantum level is a main goal of the developing field of ultracold chemistry. We present first experimental studies of inelastic collisions of metastable ultracold triplet molecules in the vibrational ground state. The measurements are performed with nonpolar Rb$_2$ dimers which are prepared in precisely-defined quantum states and trapped in an array of quasi-1D potential tubes. We investigate collisions of molecules in the lowest triplet energy level where any inelastic process requires a relaxation to the singlet state. These are compared to two sets of collision experiments, carried out either with triplet molecules that have two quanta of rotational angular momentum or with vibrationally highly excited Feshbach molecules. We find no evidence for suppression of the inelastic collisions due to the necessary spin-flip, shedding light on this so far unsettled issue. For each of the molecular states studied here, we extract the decay rate constant and compare t...
Observation of a relaxed plasma state in a quasi-infinite cylinder.
Gray, T; Brown, M R; Dandurand, D
2013-02-22
A helical relaxed plasma state is observed in a long cylindrical volume. The cylinder is long enough so that the predicted minimum energy state is a close approximation to the infinite cylinder solution. The plasma is injected at v ≥ 50 km/s by a coaxial magnetized plasma gun located at one end of the cylindrical volume. The relaxed state is rapidly attained in 1-2 axial Alfvén times after initiation of the plasma. Magnetic data are favorably compared with an analytical model. Magnetic data exhibit broadband fluctuations of the measured axial modes during the formation period. The broadband activity rapidly decays as the energy condenses into the lowest energy mode, which is in agreement with the minimum energy eigenstate of [Symbol: see text] × B = λB.
Observation of a Relaxed Plasma State in a Quasi-Infinite Cylinder
Gray, T.; Brown, M. R.; Dandurand, D.
2013-02-01
A helical relaxed plasma state is observed in a long cylindrical volume. The cylinder is long enough so that the predicted minimum energy state is a close approximation to the infinite cylinder solution. The plasma is injected at v≥50km/s by a coaxial magnetized plasma gun located at one end of the cylindrical volume. The relaxed state is rapidly attained in 1-2 axial Alfvén times after initiation of the plasma. Magnetic data are favorably compared with an analytical model. Magnetic data exhibit broadband fluctuations of the measured axial modes during the formation period. The broadband activity rapidly decays as the energy condenses into the lowest energy mode, which is in agreement with the minimum energy eigenstate of ∇×B=λB.
Solid-state NMR paramagnetic relaxation enhancement immersion depth studies in phospholipid bilayers
Chu, Shidong
2010-11-01
A new approach for determining the membrane immersion depth of a spin-labeled probe has been developed using paramagnetic relaxation enhancement (PRE) in solid-state NMR spectroscopy. A DOXYL spin label was placed at different sites of 1-palmitoyl-2-stearoyl-sn-glycero-3-phosphocholine (PSPC) phospholipid bilayers as paramagnetic moieties and the resulting enhancements of the longitudinal relaxation (T1) times of 31P nuclei on the surface of the bilayers were measured by a standard inversion recovery pulse sequence. The 31P NMR spin-lattice relaxation times decrease steadily as the DOXYL spin label moves closer to the surface as well as the concentration of the spin-labeled lipids increase. The enhanced relaxation vs. the position and concentration of spin-labels indicate that PRE induced by the DOXYL spin label are significant to determine longer distances over the whole range of the membrane depths. When these data were combined with estimated correlation times τc, the r-6-weighted, time-averaged distances between the spin-labels and the 31P nuclei on the membrane surface were estimated. The application of using this solid-state NMR PRE approach coupled with site-directed spin labeling (SDSL) may be a powerful method for measuring membrane protein immersion depth. © 2010 Elsevier Inc. All rights reserved.
Ensemble Theory for Stealthy Hyperuniform Disordered Ground States
S. Torquato
2015-05-01
Full Text Available It has been shown numerically that systems of particles interacting with isotropic “stealthy” bounded long-ranged pair potentials (similar to Friedel oscillations have classical ground states that are (counterintuitively disordered, hyperuniform, and highly degenerate. Disordered hyperuniform systems have received attention recently because they are distinguishable exotic states of matter poised between a crystal and liquid that are endowed with novel thermodynamic and physical properties. The task of formulating an ensemble theory that yields analytical predictions for the structural characteristics and other properties of stealthy degenerate ground states in d-dimensional Euclidean space R^{d} is highly nontrivial because the dimensionality of the configuration space depends on the number density ρ and there is a multitude of ways of sampling the ground-state manifold, each with its own probability measure for finding a particular ground-state configuration. The purpose of this paper is to take some initial steps in this direction. Specifically, we derive general exact relations for thermodynamic properties (energy, pressure, and isothermal compressibility that apply to any ground-state ensemble as a function of ρ in any d, and we show how disordered degenerate ground states arise as part of the ground-state manifold. We also derive exact integral conditions that both the pair correlation function g_{2}(r and structure factor S(k must obey for any d. We then specialize our results to the canonical ensemble (in the zero-temperature limit by exploiting an ansatz that stealthy states behave remarkably like “pseudo”-equilibrium hard-sphere systems in Fourier space. Our theoretical predictions for g_{2}(r and S(k are in excellent agreement with computer simulations across the first three space dimensions. These results are used to obtain order metrics, local number variance, and nearest-neighbor functions across dimensions. We also derive
Ensemble Theory for Stealthy Hyperuniform Disordered Ground States
Torquato, S.; Zhang, G.; Stillinger, F. H.
2015-04-01
It has been shown numerically that systems of particles interacting with isotropic "stealthy" bounded long-ranged pair potentials (similar to Friedel oscillations) have classical ground states that are (counterintuitively) disordered, hyperuniform, and highly degenerate. Disordered hyperuniform systems have received attention recently because they are distinguishable exotic states of matter poised between a crystal and liquid that are endowed with novel thermodynamic and physical properties. The task of formulating an ensemble theory that yields analytical predictions for the structural characteristics and other properties of stealthy degenerate ground states in d -dimensional Euclidean space Rd is highly nontrivial because the dimensionality of the configuration space depends on the number density ρ and there is a multitude of ways of sampling the ground-state manifold, each with its own probability measure for finding a particular ground-state configuration. The purpose of this paper is to take some initial steps in this direction. Specifically, we derive general exact relations for thermodynamic properties (energy, pressure, and isothermal compressibility) that apply to any ground-state ensemble as a function of ρ in any d , and we show how disordered degenerate ground states arise as part of the ground-state manifold. We also derive exact integral conditions that both the pair correlation function g2(r ) and structure factor S (k ) must obey for any d . We then specialize our results to the canonical ensemble (in the zero-temperature limit) by exploiting an ansatz that stealthy states behave remarkably like "pseudo"-equilibrium hard-sphere systems in Fourier space. Our theoretical predictions for g2(r ) and S (k ) are in excellent agreement with computer simulations across the first three space dimensions. These results are used to obtain order metrics, local number variance, and nearest-neighbor functions across dimensions. We also derive accurate analytical
Collisions of alkali-metal atoms Cs and Rb in the ground state. Spin exchange cross sections
Kartoshkin, V. A.
2016-09-01
Collisions of alkali-metal atoms 133Cs and 85Rb in the ground state are considered in the energy interval of 10-4-10-2 au. Complex cross sections of the spin exchange, which allow one to calculate the processes of polarization transfer and the relaxation times, as well as the magnetic resonance frequency shifts caused by spin exchange Cs-Rb collisions, are obtained.
Quench of a symmetry-broken ground state
Giampaolo, S. M.; Zonzo, G.
2017-01-01
We analyze the problem of how different ground states associated with the same set of Hamiltonian parameters evolve after a sudden quench. To realize our analysis we define a quantitative approach to the local distinguishability between different ground states of a magnetically ordered phase in terms of the trace distance between the reduced density matrices obtained by projecting two ground states in the same subset. Before the quench, regardless of the particular choice of subset, any system in a magnetically ordered phase is characterized by ground states that are locally distinguishable. On the other hand, after the quench, the maximum distinguishability shows an exponential decay in time. Hence, in the limit of very long times, all the information about the particular initial ground state is lost even if the systems are integrable. We prove our claims in the framework of the magnetically ordered phases that characterize both the X Y and the N -cluster Ising models. The fact that we find similar behavior in models within different classes of symmetry makes us confident about the generality of our results.
Bouvignies, Guillaume; Vallurupalli, Pramodh [University of Toronto, Departments of Molecular Genetics, Biochemistry and Chemistry (Canada); Cordes, Matthew H. J. [The University of Arizona, Department of Chemistry and Biochemistry (United States); Hansen, D. Flemming [University College London, Institute of Structural and Molecular Biology (United Kingdom); Kay, Lewis E., E-mail: kay@pound.med.utoronto.ca [University of Toronto, Departments of Molecular Genetics, Biochemistry and Chemistry (Canada)
2011-05-15
A method based on the Carr-Purcell-Meiboom-Gill relaxation dispersion experiment is presented for measuring the temperature coefficients of amide proton chemical shifts of low populated 'invisible' protein states that exchange with a 'visible' ground state on the millisecond time-scale. The utility of the approach is demonstrated with an application to an I58D mutant of the Pfl6 Cro protein that undergoes exchange between the native, folded state and a cold denatured, unfolded conformational ensemble that is populated at a level of 6% at 2.5 Degree-Sign C. A wide distribution of amide temperature coefficients is measured for the unfolded state. The distribution is centered about -5.6 ppb/K, consistent with an absence of intra-molecular hydrogen bonds, on average. However, the large range of values (standard deviation of 2.1 ppb/K) strongly supports the notion that the unfolded state of the protein is not a true random coil polypeptide chain.
Ronca, Enrico; Angeli, Celestino; Belpassi, Leonardo; De Angelis, Filippo; Tarantelli, Francesco; Pastore, Mariachiara
2014-09-09
Making use of the recently developed excited state charge displacement analysis [E. Ronca et al., J. Chem. Phys. 140, 054110 (2014)], suited to quantitatively characterize the charge fluxes coming along an electronic excitation, we investigate the role of the density relaxation effects in the overall description of electronically excited states of different nature, namely, valence, ionic, and charge transfer (CT), considering a large set of prototypical small and medium-sized molecular systems. By comparing the response densities provided by time-dependent density functional theory (TDDFT) and the corresponding relaxed densities obtained by applying the Z-vector postlinear-response approach [N. C. Handy and H. F. Schaefer, J. Chem. Phys. 81, 5031 (1984)] with those obtained by highly correlated state-of-the-art wave function calculations, we show that the inclusion of the relaxation effects is imperative to get an accurate description of the considered excited states. We also examine what happens at the quality of the response function when an increasing amount of Hartree-Fock (HF) exchange is included in the functional, showing that the usually improved excitation energies in the case of CT states are not always the consequence of an improved description of their overall properties. Remarkably, we find that the relaxation of the response densities is always able to reproduce, independently of the extent of HF exchange in the functional, the benchmark wave function densities. Finally, we propose a novel and computationally convenient strategy, based on the use of the natural orbitals derived from the relaxed TDDFT density to build zero-order wave function for multireference perturbation theory calculations. For a significant set of different excited states, the proposed approach provided accurate excitation energies, comparable to those obtained by computationally demanding ab initio calculations.
Borromean ground state of fermions in two dimensions
Volosniev, A. G.; Fedorov, D. V.; Jensen, A. S.; Zinner, N. T.
2014-09-01
The study of quantum mechanical bound states is as old as quantum theory itself. Yet, it took many years to realize that three-body Borromean systems that are bound when any two-body subsystem is unbound are abundant in nature. Here we demonstrate the existence of Borromean systems of spin-polarized (spinless) identical fermions in two spatial dimensions. The ground state with zero orbital (planar) angular momentum exists in a Borromean window between critical two- and three-body strengths. The doubly degenerate first excited states of angular momentum one appears only very close to the two-body threshold. They are the lowest in a possible sequence of so-called super-Efimov states. While the observation of the super-Efimov scaling could be very difficult, the Borromean ground state should be observable in cold atomic gases and could be the basis for producing a quantum gas of three-body states in two dimensions.
De Winkel, M E; Blangé, T; Treijtel, B W
1994-04-01
The viscoelastic properties of crossbridges in rigor state are studied by means of application of small length changes, completed within 30 microseconds, to isometric skinned fibre segments of the iliofibularis muscle of the frog in relaxed and rigor state and measurement of the tension response. Results are expressed as a complex Young's modulus, the real part of which denotes normalized stiffness, while the imaginary part denotes normalized viscous mechanical impedance. Young's modulus was examined over a wide frequency range varying from 5 Hz up to 50 kHz. Young's modulus can be interpreted in terms of stiffness and viscous friction of the half-sarcomere or in terms of elastic changes in tension and recovery upon a step length change. The viscoelastic properties of half-sarcomeres of muscle fibre segments in rigor state showed strong resemblance to those of activated fibres in that shortening a muscle fibre in rigor state resulted in an immediate drop in tension, after which half of the drop in tension was recovered. The following slower phases of tension recovery--a subsequent drop in tension and slow completion of tension recovery--as seen in the activated state, do not occur in rigor state. The magnitude of Young's moduli of fibres in rigor state generally decreased from a value of 3.12 x 10(7) N m-2 at 40 kHz to 1.61 x 10(7) N m-2 at about 100 Hz. Effects of increased viscosity of the incubation medium, decreased interfilament distance in the relaxed state and variation of rigor tension upon frequency dependence of complex Young's modulus have been investigated. Variation of tension of crossbridges in rigor state influenced to some extent the frequency dependence of the Young's modulus. Recovery in relaxed state is not dependent on the viscosity of the medium. Recovery in rigor is slowed down at raised viscosity of the incubation medium, but less than half the amount expected if viscosity of the medium would be the cause of internal friction of the half
Unconventional magnetic ground state in Yb2Ti2O7
D'Ortenzio, R. M.; Dabkowska, H. A.; Dunsiger, S. R.; Gaulin, B. D.; Gingras, M. J. P.; Goko, T.; Kycia, J. B.; Liu, L.; Medina, T.; Munsie, T. J.; Pomaranski, D.; Ross, K. A.; Uemura, Y. J.; Williams, T. J.; Luke, G. M.
2013-10-01
We report low-temperature specific heat and positive muon spin relaxation/rotation (μSR) measurements on both polycrystalline and single-crystal samples of the pyrochlore magnet Yb2Ti2O7. This material is believed to possess a spin Hamiltonian able to support a quantum spin ice (QSI) ground state. Yb2Ti2O7 displays sample variation in its low-temperature heat capacity and, while our two samples exhibit extremes of this variation, our μSR measurements indicate a similar disordered low-temperature state down to 16 mK in both. We report little temperature dependence to the muon spin relaxation and no evidence for ferromagnetic order, in contrast to reports by Chang [Nat. Comm.2041-172310.1038/ncomms1989 3, 992 (2012)] and Yasui [J. Phys. Soc. Japan. 72, 11 (2003)]. Transverse field (TF) μSR measurements show changes in the temperature dependence of the muon Knight shift that coincide with heat capacity anomalies, which, incidentally, prove that the implanted muons are not diffusing in Yb2Ti2O7. From these results, we are led to propose that Yb2Ti2O7 enters an unconventional ground state below Tc˜265 mK. As found for all the current leading experimental candidates for a quantum spin liquid state, the precise nature of the state below Tc in Yb2Ti2O7 remains unknown and, at this time, defined by what is not as opposed to what it is: lacking simple periodic long-range order or a frozen spin glass state.
Ferromagnetic Ground States in Face-Centered Cubic Hubbard Clusters
Souza, T. X. R.; Macedo, C. A.
2016-01-01
In this study, the ground state energies of face-centered cubic Hubbard clusters are analyzed using the Lanczos method. Examination of the ground state energy as a function of the number of particle per site n showed an energy minimum for face-centered cubic structures. This energy minimum decreased in n with increasing coulombic interaction parameter U. We found that the ground state energy had a minimum at n = 0.6, when U = 3W, where W denotes the non-interacting energy bandwidth and the face-centered cubic structure was ferromagnetic. These results, when compared with the properties of nickel, shows strong similarity with other finite temperature analyses in the literature and supports the Hirsh’s conjecture that the interatomic direct exchange interaction dominates in driving the system into a ferromagnetic phase. PMID:27583653
Estimation of beryllium ground state energy by Monte Carlo simulation
Kabir, K. M. Ariful [Department of Physical Sciences, School of Engineering and Computer Science, Independent University, Bangladesh (IUB) Dhaka (Bangladesh); Halder, Amal [Department of Mathematics, University of Dhaka Dhaka (Bangladesh)
2015-05-15
Quantum Monte Carlo method represent a powerful and broadly applicable computational tool for finding very accurate solution of the stationary Schrödinger equation for atoms, molecules, solids and a variety of model systems. Using variational Monte Carlo method we have calculated the ground state energy of the Beryllium atom. Our calculation are based on using a modified four parameters trial wave function which leads to good result comparing with the few parameters trial wave functions presented before. Based on random Numbers we can generate a large sample of electron locations to estimate the ground state energy of Beryllium. Our calculation gives good estimation for the ground state energy of the Beryllium atom comparing with the corresponding exact data.
Probing quantum frustrated systems via factorization of the ground state.
Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio
2010-05-21
The existence of definite orders in frustrated quantum systems is related rigorously to the occurrence of fully factorized ground states below a threshold value of the frustration. Ground-state separability thus provides a natural measure of frustration: strongly frustrated systems are those that cannot accommodate for classical-like solutions. The exact form of the factorized ground states and the critical frustration are determined for various classes of nonexactly solvable spin models with different spatial ranges of the interactions. For weak frustration, the existence of disentangling transitions determines the range of applicability of mean-field descriptions in biological and physical problems such as stochastic gene expression and the stability of long-period modulated structures.
Analysis of ground state in random bipartite matching
Shi, Gui-Yuan; Liao, Hao; Zhang, Yi-Cheng
2015-01-01
In human society, a lot of social phenomena can be concluded into a mathematical problem called the bipartite matching, one of the most well known model is the marriage problem proposed by Gale and Shapley. In this article, we try to find out some intrinsic properties of the ground state of this model and thus gain more insights and ideas about the matching problem. We apply Kuhn-Munkres Algorithm to find out the numerical ground state solution of the system. The simulation result proves the previous theoretical analysis using replica method. In the result, we also find out the amount of blocking pairs which can be regarded as a representative of the system stability. Furthermore, we discover that the connectivity in the bipartite matching problem has a great impact on the stability of the ground state, and the system will become more unstable if there were more connections between men and women.
Adrjanowicz, K; Paluch, M [Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice (Poland); Ngai, K L [Naval Research Laboratory, Washington, DC 20375-5320 (United States)
2010-03-31
By using the dielectric relaxation method proposed recently by Casalini and Roland (2009 Phys. Rev. Lett. 102 035701), we were able to determine the structural alpha-relaxation times deep in the glassy state of the pharmaceutical, Telmisartan. Normally, deep in the glassy state tau{sub a}lpha is so long that it cannot be measured but tau{sub b}eta, which is usually much shorter, can be directly determined. The method basically takes advantage of the connection between the alpha-relaxation and the secondary beta-relaxation of the Johari-Goldstein kind, including a relation between their relaxation times tau{sub a}lpha and tau{sub b}eta, respectively. Thus, tau{sub a}lpha of Telmisartan were determined by monitoring the change of the dielectric beta-loss, epsilon'', with physical aging time at temperatures well below the vitrification temperature. The values of tau{sub a}lpha were compared with those expected by the coupling model (CM). Unequivocal comparison cannot be made in the case of Telmisartan because its beta-loss peak is extremely broad, and the CM predicts only an order of magnitude agreement between the primitive relaxation frequency and the beta-peak frequency. We also made an attempt to analyze all isothermal and aging susceptibility data after transformation into the electric modulus representation. The tau{sub a}lpha found in the glass state by using the method of Casalini and Roland in the modulus representation are similar to those obtained in the susceptibility representation. However, it is remarkable that the stretching parameter beta{sub KWWM} = 0.51 in the electric modulus representation gives more precise fits to the aging data than in the susceptibility representation with beta{sub KWW} = 0.61. Our results suggest that the electric modulus representation may be useful as an alternative to analyze aging data, especially in the case of highly polar glassformers having a large ratio of low frequency and high frequency dielectric
Ground states of the SU(N) Heisenberg model.
Kawashima, Naoki; Tanabe, Yuta
2007-02-02
The SU(N) Heisenberg model with various single-row representations is investigated by quantum Monte Carlo simulations. While the zero-temperature phase boundary agrees qualitatively with the theoretical predictions based on the 1/N expansion, some unexpected features are also observed. For N> or =5 with the fundamental representation, for example, it is suggested that the ground states possess exact or approximate U(1) degeneracy. In addition, for the representation of Young tableau with more than one column, the ground state shows no valence-bond-solid order even at N greater than the threshold value.
Ground state properties of graphene in Hartree-Fock theory
Hainzl, Christian; Sparber, Christof
2012-01-01
We study the Hartree-Fock approximation of graphene in infinite volume, with instantaneous Coulomb interactions. First we construct its translation-invariant ground state and we recover the well-known fact that, due to the exchange term, the effective Fermi velocity is logarithmically divergent at zero momentum. In a second step we prove the existence of a ground state in the presence of local defects and we discuss some properties of the linear response to an external electric field. All our results are non perturbative.
Rafiq, Shahnawaz; Sen, Pratik
2013-02-28
Femtosecond fluorescence up-conversion technique was employed to reinvestigate the intriguing dependence of fluorescence quantum yield of trans-4-dimethylamino-4(')-nitrostilbene (DNS) on dielectric properties of the media. In polar solvents, such as methanol and acetonitrile, the two time components of the fluorescence transients were assigned to intramolecular charge transfer (ICT) dynamics and to the depletion of the ICT state to the ground state via internal conversion along the torsional coordinate of nitro moiety. The viscosity independence of the first time component indicates the absence of any torsional coordinate in the charge transfer process. In slightly polar solvent (carbon tetrachloride) the fluorescence transients show a triple exponential behavior. The first time component was assigned to the formation of the ICT state on a 2 ps time scale. Second time component was assigned to the relaxation of the ICT state via two torsion controlled channels. First channel involves the torsional motion about the central double bond leading to the trans-cis isomerization via a conical intersection or avoided crossing. The other channel contributing to the depopulation of ICT state involves the torsional coordinates of dimethylanilino and∕or nitrophenyl moieties and leads to the formation of a conformationally relaxed state, which subsequently relaxes back to the ground state radiatively, and is responsible for the high fluorescence quantum yield of DNS in slightly polar solvents such as carbon tetrachloride, toluene, etc. The excited singlet state which is having a dominant π-π∗ character may also decay via intersystem crossing to the n-π∗ triplet manifold and thus accounts for the observed triplet yield of the molecule in slightly polar solvents.
Coherent Control of Ground State NaK Molecules
Yan, Zoe; Park, Jee Woo; Loh, Huanqian; Will, Sebastian; Zwierlein, Martin
2016-05-01
Ultracold dipolar molecules exhibit anisotropic, tunable, long-range interactions, making them attractive for the study of novel states of matter and quantum information processing. We demonstrate the creation and control of 23 Na40 K molecules in their rovibronic and hyperfine ground state. By applying microwaves, we drive coherent Rabi oscillations of spin-polarized molecules between the rotational ground state (J=0) and J=1. The control afforded by microwave manipulation allows us to pursue engineered dipolar interactions via microwave dressing. By driving a two-photon transition, we are also able to observe Ramsey fringes between different J=0 hyperfine states, with coherence times as long as 0.5s. The realization of long coherence times between different molecular states is crucial for applications in quantum information processing. NSF, AFOSR- MURI, Alfred P. Sloan Foundation, DARPA-OLE
Effect of two yoga-based relaxation techniques on memory scores and state anxiety
Telles Shirley
2009-08-01
Full Text Available Abstract Background A yoga practice involving cycles of yoga postures and supine rest (called cyclic meditation was previously shown to improve performance in attention tasks more than relaxation in the corpse posture (shavasana. This was ascribed to reduced anxiety, though this was not assessed. Methods In fifty-seven male volunteers (group average age ± S.D., 26.6 ± 4.5 years the immediate effect of two yoga relaxation techniques was studied on memory and state anxiety. All participants were assessed before and after (i Cyclic meditation (CM practiced for 22:30 minutes on one day and (ii an equal duration of Supine rest (SR or the corpse posture (shavasana, on another day. Sections of the Wechsler memory scale (WMS were used to assess; (i attention and concentration (digit span forward and backward, and (ii associate learning. State anxiety was assessed using Spielberger's State-Trait Anxiety Inventory (STAI. Results There was a significant improvement in the scores of all sections of the WMS studied after both CM and SR, but, the magnitude of change was more after CM compared to after SR. The state anxiety scores decreased after both CM and SR, with a greater magnitude of decrease after CM. There was no correlation between percentage change in memory scores and state anxiety for either session. Conclusion A cyclical combination of yoga postures and supine rest in CM improved memory scores immediately after the practice and decreased state anxiety more than rest in a classical yoga relaxation posture (shavasana.
Description of plasma focus current sheath as the Turner relaxed state of a Hall magnetofluid
Auluck, S. K. H.
2009-12-01
The central mystery of plasma focus research is the two orders-of-magnitude-higher-than-thermal fusion reaction rate and the fact that both the space-resolved neutron spectra and space-resolved reaction proton spectra show features which can be ascribed only to a rotational motion of the center-of-mass of the reacting deuteron population. It has been suggested earlier [S. K. H. Auluck, IEEE Trans. Plasma Sci. 25, 37 (1997)] that this and other experimental observations can be consistently explained in terms of a hypothesis involving rotation of the current carrying plasma annulus behind the imploding gas-dynamic shock. Such rotation (more generally, mass flow) is an in-built feature of relaxed state of a two-fluid plasma [R. N. Sudan, Phys. Rev. Lett. 42, 1277 (1979)]. Relaxation in the "Hall magnetofluid" approximation, in which the generalized Ohm's law includes the Hall effect term and the magnetic convection term but omits the contributions to the electric field from resistive dissipation, electron pressure gradient, thermoelectric effect, electron inertia, etc., has been extensively studied by many authors. In the present paper, Turner's [IEEE Trans. Plasma Sci. PS-14, 849 (1986)] degenerate solution for the relaxed state of the Hall magnetohydrodynamic plasma has been adapted to the case of an infinitely long annular current carrying plasma, a tractable idealization of the current sheath of a plasma focus. The resulting model is consistent with experimental values of ion kinetic energy and observation of predominantly radially directed neutron emission in good shots.
Formation and relaxation of quasistationary states in particle systems with power-law interactions
Marcos, B.; Gabrielli, A.; Joyce, M.
2017-09-01
We explore the formation and relaxation of the so-called quasistationary states (QSS) for particle distributions in three dimensions interacting via an attractive radial pair potential V (r →∞ ) ˜1 /rγ with γ >0 , and either a soft core or hard core regularization at small r . In the first part of the paper, we generalize, for any spatial dimension d ≥2 , Chandrasekhar's approach for the case of gravity to obtain analytic estimates of the rate of collisional relaxation due to two-body collisions. The resultant relaxation rates indicate an essential qualitative difference depending on the integrability of the pair force at large distances: for γ >d -1 , the rate diverges in the large particle number N (mean-field) limit, unless a sufficiently large soft core is present; for γ mean interparticle distance). Our results provide strong evidence that the existence of QSS is robust only for long-range interactions with a large distance behavior γ
Kinetic relaxation of a non-Maxwellian monatomic gas in a state of gross rest
Baganoff, D.
1993-01-01
The kinetic relaxation of a monatomic gas in a state of gross rest is studied by use of Maxwell's second-order moment equation. The molecular models considered range from the hard sphere to the Maxwell molecule. The development is exact for an ellipsoidal distribution and becomes a good approximation for more general distributions. The results show that the relaxation of second-order moments is nearly exponential for power-law molecules and that the characteristic time mu/p appears as the principal controlling parameter while the power-law constant plays a secondary role. Comparisons between results of numerical simulations using Bird's direct simulation Monte Carlo method and theory show excellent agreement for both hard-sphere and Maxwell molecules.
Turbulent relaxation and meta-stable equilibrium states of an electron plasma
Rodgers, Douglas J.
A Malmberg-Penning electron trap allows for the experimental study of nearly ideal, two-dimensional (2D) inviscid (Euler) hydrodynamics. This is perhaps the simplest case of self organizing nonlinear turbulence, and is therefore a paradigm for dynamo theory, Taylor relaxation, selective decay and other nonlinear fluid processes. The dynamical relaxation of a pure electron plasma in the guiding-center-drift approximation is studied, comparing experiments, numerical simulations and statistical theories of weakly-dissipative 2D turbulence. The nonuniform metastable equilibrium states resulting from turbulent evolution are examined, and are well-described by a maximum entropy principle for constrained circulation, energy, and angular momentum. The turbulent decay of the system is also examined, and a similarity decay law is proposed which incorporates the substantial enstrophy trapped in the metastable equilibrium. This law approaches Batchelor's t-2 self-similar decay in the limit of strong turbulence, and is verified in turbulent evolution in the electron plasma experiment.
Striped spin liquid crystal ground state instability of kagome antiferromagnets.
Clark, Bryan K; Kinder, Jesse M; Neuscamman, Eric; Chan, Garnet Kin-Lic; Lawler, Michael J
2013-11-01
The Dirac spin liquid ground state of the spin 1/2 Heisenberg kagome antiferromagnet has potential instabilities. This has been suggested as the reason why it does not emerge as the ground state in large-scale numerical calculations. However, previous attempts to observe these instabilities have failed. We report on the discovery of a projected BCS state with lower energy than the projected Dirac spin liquid state which provides new insight into the stability of the ground state of the kagome antiferromagnet. The new state has three remarkable features. First, it breaks spatial symmetry in an unusual way that may leave spinons deconfined along one direction. Second, it breaks the U(1) gauge symmetry down to Z(2). Third, it has the spatial symmetry of a previously proposed "monopole" suggesting that it is an instability of the Dirac spin liquid. The state described herein also shares a remarkable similarity to the distortion of the kagome lattice observed at low Zn concentrations in Zn-paratacamite and in recently grown single crystals of volborthite suggesting it may already be realized in these materials.
Optical cooling of AlH+ to the rotational ground state
Lien, Chien-Yu; Seck, Christopher; Odom, Brian
2014-05-01
We demonstrate cooling of the rotational degree of freedom of trapped diatomic molecular ions to the rotational ground state. The molecule of interested, AlH+, is co-trapped and sympathetically cooled with Ba+ to milliKelvin temperatures in its translational degree of freedom. The nearly diagonal Franck-Condon-Factors between the electronic X and A states of AlH+ create semi-closed cycling transitions between the vibrational ground states of X and A states. A spectrally filtered femtosecond laser is used to optically pump the population to the two lowest rotational levels, with opposite parities, in as fast as 100 μs via driving the A-X transition. In addition, a cooling scheme relying on vibrational relaxation brings the population to the N = 0 positive-parity level in as fast as 100 ms. The population distribution among the rotational levels is detected by resonance-enhanced multiphoton dissociation (REMPD) and time-of-flight mass-spectrometry (TOFMS). Although the current two-photon state readout scheme is destructive, a scheme of single-molecule fluorescence detection is also considered.
Asymptotics of Ground State Degeneracies in Quiver Quantum Mechanics
Cordova, Clay
2015-01-01
We study the growth of the ground state degeneracy in the Kronecker model of quiver quantum mechanics. This is the simplest quiver with two gauge groups and bifundamental matter fields, and appears universally in the context of BPS state counting in four-dimensional N=2 systems. For large ranks, the ground state degeneracy is exponential with slope a modular function that we are able to compute at integral values of its argument. We also observe that the exponential of the slope is an algebraic number and determine its associated algebraic equation explicitly in several examples. The speed of growth of the degeneracies, together with various physical features of the bound states, suggests a dual string interpretation.
Observation of Hyperfine Transitions in Trapped Ground-State Antihydrogen
Olin, Arthur
2015-01-01
This paper discusses the first observation of stimulated magnetic resonance transitions between the hyperfine levels of trapped ground state atomic antihydrogen, confirming its presence in the ALPHA apparatus. Our observations show that these transitions are consistent with the values in hydrogen to within 4~parts~in~$10^3$. Simulations of the trapped antiatoms in a microwave field are consistent with our measurements.
Advantages of Unfair Quantum Ground-State Sampling.
Zhang, Brian Hu; Wagenbreth, Gene; Martin-Mayor, Victor; Hen, Itay
2017-04-21
The debate around the potential superiority of quantum annealers over their classical counterparts has been ongoing since the inception of the field. Recent technological breakthroughs, which have led to the manufacture of experimental prototypes of quantum annealing optimizers with sizes approaching the practical regime, have reignited this discussion. However, the demonstration of quantum annealing speedups remains to this day an elusive albeit coveted goal. We examine the power of quantum annealers to provide a different type of quantum enhancement of practical relevance, namely, their ability to serve as useful samplers from the ground-state manifolds of combinatorial optimization problems. We study, both numerically by simulating stoquastic and non-stoquastic quantum annealing processes, and experimentally, using a prototypical quantum annealing processor, the ability of quantum annealers to sample the ground-states of spin glasses differently than thermal samplers. We demonstrate that (i) quantum annealers sample the ground-state manifolds of spin glasses very differently than thermal optimizers (ii) the nature of the quantum fluctuations driving the annealing process has a decisive effect on the final distribution, and (iii) the experimental quantum annealer samples ground-state manifolds significantly differently than thermal and ideal quantum annealers. We illustrate how quantum annealers may serve as powerful tools when complementing standard sampling algorithms.
On the Ground State Wave Function of Matrix Theory
Lin, Ying-Hsuan
2014-01-01
We propose an explicit construction of the leading terms in the asymptotic expansion of the ground state wave function of BFSS SU(N) matrix quantum mechanics. Our proposal is consistent with the expected factorization property in various limits of the Coulomb branch, and involves a different scaling behavior from previous suggestions. We comment on some possible physical implications.
On the ground state wave function of matrix theory
Lin, Ying-Hsuan; Yin, Xi
2015-11-01
We propose an explicit construction of the leading terms in the asymptotic expansion of the ground state wave function of BFSS SU( N ) matrix quantum mechanics. Our proposal is consistent with the expected factorization property in various limits of the Coulomb branch, and involves a different scaling behavior from previous suggestions. We comment on some possible physical implications.
^{66}Ga ground state β spectrum
Severin, Gregory; Knutson, L. D.; Voytas, P. A.;
2014-01-01
The ground state branch of the β decay of 66Ga is an allowed Fermi (0+ → 0+) transition with a relatively high f t value. The large f t and the isospin-forbidden nature of the transition indicates that the shape of the β spectrum of this branch may be sensitive to higher order contributions...
Magnetic excitons in singlet-ground-state ferromagnets
Birgeneau, R.J.; Als-Nielsen, Jens Aage; Bucher, E.
1971-01-01
The authors report measurements of the dispersion of singlet-triplet magnetic excitons as a function of temperature in the singlet-ground-state ferromagnets fcc Pr and Pr3Tl. Well-defined excitons are observed in both the ferromagnetic and paramagnetic regions, but with energies which are nearly...
Au, Yat Shan; Ketterle, Wolfgang; Doyle, John M
2013-01-01
We measure inelastic collisional cross sections for the ground $^3$F$_2$ state and the excited $^3$P$_0$ state of atomic thorium in cold collisions with $^3$He. We determine for Th ($^3$F$_2$) at 800 mK the ratio $\\gamma \\approx 500$ of the momentum-transfer to Zeeman relaxation cross sections for collisions with $^3$He. For Th ($^3$P$_0$), we study electronic inelastic processes and find no quenching even after $10^6$ collisions. We also determine the radiative lifetime of Th ($^3$P$_0$) to be $\\tau > 130$ ms. This great stability of the metastable state opens up the possibility for further study, including trapping.
Johari, G P; Kim, S; Shanker, Ravi M
2007-05-01
Molecular relaxation in ultraviscous melt and glassy states of aspirin, ibuprofen, progesterone, and quinidine has been studied by dielectric spectroscopy. The asymmetric relaxation spectra is characterized by the Kohlrausch distribution parameter of 0.46 +/- 0.02 for aspirin to 0.67 +/- 0.02 for progesterone. The dielectric relaxation time varies with the temperature, T, according to the Vogel-Fulcher-Tammann Equation, log(10)(tau(0)) = A(VFT) + [B(VFT)/(T - T(0))], where A(VFT), B(VFT), and T(0) are empirical constants. The extrapolated tau(0) at calorimetric glass-softening temperature is close to the value expected. The equilibrium permittivity, epsilon(0), is lowest for ibuprofen which indicates an antiparallel orientation of dipoles in its liquid's hydrogen-bonded structure. A decrease in epsilon(0) with time shows that ultraviscous aspirin, progesterone, and quinidine begin to cold-crystallize at a relatively lower temperature than ibuprofen. epsilon(0) of the cold-crystallized phases are, 4.7 for aspirin at 290 K, 2.55 for ibuprofen at 287 K, 2.6 for progesterone at 320 K, and 3.2 for quinidine at 375 K. It is argued that hydrogen-bonding, the Kohlrausch parameter, extent of localized motions and the long-range diffusion times all determine the physical and chemical stability of an amorphous pharmaceutical during storage. (c) 2007 Wiley-Liss, Inc. and the American Pharmacists Association.
Chandran, Sivasurender; Dold, Stefanie; Buvignier, Amaury; Krannig, Kai-Steffen; Schlaad, Helmut; Reiter, Günter; Reiter, Renate
2015-06-16
Langmuir polymers films (LPFs) frequently form nonequilibrium states which are manifested in a decay of the surface pressure with time when the system is allowed to relax. Monitoring and manipulating the temporal evolution of these relaxations experimentally helps to shed light on the associated molecular reorganization processes. We present a systematic study based on different compression protocols and show how these reorganization processes impact the morphology of LPFs of poly(γ-benzyl-L-glutamate)(PBLG), visualized by means of atomic force microscopy. Upon continuous compression, a fibrillar morphology was formed with a surface decorated by squeezed-out islands. By contrast, stepwise compression promoted the formation of a fibrillar network with a bimodal distribution of fibril diameters, caused by merging of fibrils. Finally, isobaric compression induced in-plane compaction of the monolayer. We correlate these morphological observations with the kinetics of the corresponding relaxations, described best by a sum of two exponential functions with different time scales representing two molecular processes. We discuss the observed kinetics and the resulting morphologies in the context of nucleation and growth, characteristic for first-order phase transitions. Our results demonstrate that the preparation conditions of LPFs have tremendous impact on ordering of the molecules and hence various macroscopic properties of such films.
Cruz, Claudia P. T.; Lyra, M. L.; Fulco, U. L.; Corso, Gilberto
2012-11-01
We introduce a model for the Contact Process with relaxing immunization CPRI. In this model, local memory is introduced by a time and space dependence of the contamination probability. The model has two parameters: a typical immunization time τ and a maximum contamination probability a. The system presents an absorbing state phase transition whenever the contamination probability a is above a minimum threshold. For short immunization times, the system evolves to a statistically stationary active state. Above τc(a), immunization predominates and the system evolves to the absorbing vacuum state. We employ a finite-size scaling analysis to show that the transition belongs to the standard directed percolation universality class. The critical immunization time diverges in the limit of a→1. In this regime, the density of active sites decays exponentially as τ increases, but never reaches the vacuum state in the thermodynamic limit.
Collective excitations, instabilities, and ground state in dense quark matter
Gorbar, E V; Miransky, V A; Shovkovy, I A; Hashimoto, Michio
2006-01-01
We study the spectrum of light plasmons in the (gapped and gapless) two-flavor color superconducting phases and its connection with the chromomagnetic instabilities and the structure of the ground state. It is revealed that the chromomagnetic instabilities in the 4-7th and 8th gluonic channels correspond to two very different plasmon spectra. These spectra lead us to the unequivocal conclusion about the existence of gluonic condensates (some of which can be spatially inhomogeneous) in the ground state. We also argue that spatially inhomogeneous gluonic condensates should exist in the three-flavor quark matter with the values of the mass of strange quark corresponding to the gapless color-flavor locked state.
Fate of the Superconducting Ground State on the Moyal Plane
Basu, Prasad; Vaidya, Sachindeo
2009-01-01
It is known that Berry curvature of the band structure of certain crystals can lead to effective noncommutativity between spatial coordinates. Using the techniques of twisted quantum field theory, we investigate the question of the formation of a paired state of twisted fermions in such a system. We find that to leading order in the noncommutativity parameter, the gap between the non-interacting ground state and the paired state is {\\it smaller} compared to its commutative counterpart. This suggests that BCS type superconductivity, if present in such systems, is more fragile and easier to disrupt.
Mixed configuration ground state in iron(II) phthalocyanine
Fernandez-Rodriguez, Javier; Toby, Brian; van Veenendaal, Michel
2015-06-23
We calculate the angular dependence of the x-ray linear and circular dichroism at the L2,3 edges of α-Fe(II) Phthalocyanine (FePc) thin films using a ligand-field model with full configuration interaction. We find the best agreement with the experimental spectra for a mixed ground state of 3E (a2 e3b1 ) and 3B (a1 e4b1 ) g 1g g 2g 2g 1g g 2g with the two configurations coupled by the spin-orbit interaction. The 3Eg(b) and 3B2g states have easy-axis and easy-plane anisotropies, respectively. Our model accounts for an easy-plane magnetic anisotropy and the measured magnitudes of the in-plane orbital and spin moments. The proximity in energy of the two configurations allows a switching of the magnetic anisotropy from easy plane to easy axis with a small change in the crystal field, as recently observed for FePc adsorbed on an oxidized Cu surface. We also discuss the possibility of a quintet ground state (5A1g is 250 meV above the ground state) with planar anisotropy by manipulation of the Fe-C bond length by depositing the complex on a substrate that is subjected to a mechanical strain.
Adaptive relaxation for the steady-state analysis of Markov chains
Horton, Graham
1994-01-01
We consider a variant of the well-known Gauss-Seidel method for the solution of Markov chains in steady state. Whereas the standard algorithm visits each state exactly once per iteration in a predetermined order, the alternative approach uses a dynamic strategy. A set of states to be visited is maintained which can grow and shrink as the computation progresses. In this manner, we hope to concentrate the computational work in those areas of the chain in which maximum improvement in the solution can be achieved. We consider the adaptive approach both as a solver in its own right and as a relaxation method within the multi-level algorithm. Experimental results show significant computational savings in both cases.
Mihaila, Bogdan; Heisenberg, Jochen
2000-04-01
We continue the investigations of ground state properties of closed-shell nuclei using the Argonne v18 realistic NN potential, together with the Urbana IX three-nucleon interaction. The ground state wave function is used to calculate the charge form factor and charge density. Starting with the ground state wave function of the closed-shell nucleus, we use the equation of motion technique to calculate the ground state and excited states of a neighboring nucleus. We then generate the corresponding magnetic form factor. We correct for distortions due to the interaction between the electron probe and the nuclear Coulomb field using the DWBA picture. We compare our results with the available experimental data. Even though our presentation will focus mainly on the ^16O and ^15N nuclei, results for other nuclei in the p and s-d shell will also be presented.
Simulation of the hydrogen ground state in stochastic electrodynamics
Nieuwenhuizen, Theo M.; Liska, Matthew T. P.
2015-10-01
Stochastic electrodynamics is a classical theory which assumes that the physical vacuum consists of classical stochastic fields with average energy \\frac{1}{2}{{\\hslash }}ω in each mode, i.e., the zero-point Planck spectrum. While this classical theory explains many quantum phenomena related to harmonic oscillator problems, hard results on nonlinear systems are still lacking. In this work the hydrogen ground state is studied by numerically solving the Abraham-Lorentz equation in the dipole approximation. First the stochastic Gaussian field is represented by a sum over Gaussian frequency components, next the dynamics is solved numerically using OpenCL. The approach improves on work by Cole and Zou 2003 by treating the full 3d problem and reaching longer simulation times. The results are compared with a conjecture for the ground state phase space density. Though short time results suggest a trend towards confirmation, in all attempted modellings the atom ionises at longer times.
Ground-State Phase Diagram of S = 1 Diamond Chains
Hida, Kazuo; Takano, Ken'ichi
2017-03-01
We investigate the ground-state phase diagram of a spin-1 diamond chain. Owing to a series of conservation laws, any eigenstate of this system can be expressed using the eigenstates of finite odd-length chains or infinite chains with spins 1 and 2. The ground state undergoes quantum phase transitions with varying λ, a parameter that controls frustration. Exact upper and lower bounds for the phase boundaries between these phases are obtained. The phase boundaries are determined numerically in the region not explored in a previous work [Takano et al., https://doi.org/10.1088/0953-8984/8/35/009" xlink:type="simple">J. Phys.: Condens. Matter 8, 6405 (1996)].
Cluster expansion for ground states of local Hamiltonians
Bastianello, Alvise; Sotiriadis, Spyros
2016-08-01
A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.
Ground-state structures of atomic metallic hydrogen.
McMahon, Jeffrey M; Ceperley, David M
2011-04-22
Ab initio random structure searching using density functional theory is used to determine the ground-state structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including proton zero-point motion within the harmonic approximation, we estimate that molecular hydrogen dissociates into a monatomic body-centered tetragonal structure near 500 GPa (r(s)=1.23) that remains stable to 1 TPa (r(s)=1.11). At higher pressures, hydrogen stabilizes in an …ABCABC… planar structure that is similar to the ground state of lithium, but with a different stacking sequence. With increasing pressure, this structure compresses to the face-centered cubic lattice near 3.5 TPa (r(s)=0.92).
Ground-state rotational constants of 12CH 3D
Chackerian, C.; Guelachvili, G.
1980-12-01
An analysis of ground-state combination differences in the ν2( A1) fundamental band of 12CH 3D ( ν0 = 2200.03896 cm -1) has been made to yield values for the rotational constants B0, D0J, D0JK, H0JJJ, H0JJK, H0JKK, LJJJJ, L0JJJK, and order of magnitude values for L0JJKK and L0JKKK. These constants should be useful in assisting radio searches for this molecule in astrophysical sources. In addition, splittings of A1A2 levels ( J ≥ 17, K = 3) have been measured in both the ground and excited vibrational states of this band.
Non-uniform ground state for the Bose gas
2000-01-01
We study the ground state, sum a_X |X>, of N hard-core bosons on a finite lattice in configuration space, X={x_1,...,x_N}. All a_X being positive, the ratios a_X / sum a_Y can be interpreted as probabilities P_a (X). Let E denote the energy of the ground state and B_X the number of nearest-neighbor particle-hole pairs in the configuration X. We prove the concentration of P_a to X's with B_X in a sqrt(|E|)-neighborhood of |E|, show that the average of a_X over configurations with B_X=n increas...
Cluster expansion for ground states of local Hamiltonians
Alvise Bastianello
2016-08-01
Full Text Available A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.
The ground state in a spin-one color superconductor
Schmitt, A
2004-01-01
Color superconductors in which quarks of the same flavor form Cooper pairs are investigated. These Cooper pairs carry total spin one. A systematic group-theoretical classification of possible phases in a spin-one color superconductor is presented, revealing parallels and differences to the theory of superfluid $^3$He. General expressions for the gap parameter, the critical temperature, and the pressure are derived and evaluated for several spin-one phases, with special emphasis on the angular structure of the gap equation. It is shown that, in a spin-one color superconductor, the (transverse) A phase is expected to be the ground state. This is in contrast to $^3$He, where the ground state is in the B phase.
EIT ground-state cooling of long ion strings
Lechner, R; Hempel, C; Jurcevic, P; Lanyon, B P; Monz, T; Brownnutt, M; Blatt, R; Roos, C F
2016-01-01
Electromagnetically-induced-transparency (EIT) cooling is a ground-state cooling technique for trapped particles. EIT offers a broader cooling range in frequency space compared to more established methods. In this work, we experimentally investigate EIT cooling in strings of trapped atomic ions. In strings of up to 18 ions, we demonstrate simultaneous ground state cooling of all radial modes in under 1 ms. This is a particularly important capability in view of emerging quantum simulation experiments with large numbers of trapped ions. Our analysis of the EIT cooling dynamics is based on a novel technique enabling single-shot measurements of phonon numbers, by rapid adiabatic passage on a vibrational sideband of a narrow transition.
Cluster expansion for ground states of local Hamiltonians
Bastianello, Alvise, E-mail: abastia@sissa.it [SISSA, via Bonomea 265, 34136 Trieste (Italy); INFN, Sezione di Trieste (Italy); Sotiriadis, Spyros [SISSA, via Bonomea 265, 34136 Trieste (Italy); INFN, Sezione di Trieste (Italy); Institut de Mathématiques de Marseille (I2M), Aix Marseille Université, CNRS, Centrale Marseille, UMR 7373, 39, rue F. Joliot Curie, 13453, Marseille (France); University of Roma Tre, Department of Mathematics and Physics, L.go S.L. Murialdo 1, 00146 Roma (Italy)
2016-08-15
A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.
Room temperature skyrmion ground state stabilized through interlayer exchange coupling
Chen, Gong, E-mail: gchenncem@gmail.com; Schmid, Andreas K. [NCEM, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Mascaraque, Arantzazu [Depto. Física de Materiales, Universidad Complutense de Madrid, 28040 Madrid (Spain); Unidad Asociada IQFR (CSIC) - UCM, 28040 Madrid (Spain); N' Diaye, Alpha T. [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2015-06-15
Possible magnetic skyrmion device applications motivate the search for structures that extend the stability of skyrmion spin textures to ambient temperature. Here, we demonstrate an experimental approach to stabilize a room temperature skyrmion ground state in chiral magnetic films via exchange coupling across non-magnetic spacer layers. Using spin polarized low-energy electron microscopy to measure all three Cartesian components of the magnetization vector, we image the spin textures in Fe/Ni films. We show how tuning the thickness of a copper spacer layer between chiral Fe/Ni films and perpendicularly magnetized Ni layers permits stabilization of a chiral stripe phase, a skyrmion phase, and a single domain phase. This strategy to stabilize skyrmion ground states can be extended to other magnetic thin film systems and may be useful for designing skyrmion based spintronics devices.
Terahertz spectroscopy of ground state HD18O
Yu, Shanshan; Pearson, John C.; Drouin, Brian J.; Miller, Charles E.; Kobayashi, Kaori; Matsushima, Fusakazu
2016-10-01
Terahertz absorption spectroscopy was employed to measure the ground state pure rotational transitions of the water isotopologue HD18O . A total of 105 pure rotational transitions were observed in the 0.5-5.0 THz region with ∼ 100 kHz accuracy for the first time. The observed positions were fit to experimental accuracy using the Euler series expansion of the asymmetric-top Hamiltonian together with the literature Microwave, Far-IR and IR data in the ground state and ν2 . The new measurements and predictions reported here support the analysis of astronomical observations by high-resolution spectroscopic telescopes such as SOFIA and ALMA where laboratory rest frequencies with uncertainties of 1 MHz or less are required for proper analysis of velocity resolved astrophysical data.
Semilocal and Hybrid Density Embedding Calculations of Ground-State Charge-Transfer Complexes
Laricchia, S; Della Sala, F; 10.1063/1.4795825
2013-01-01
We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to assess the merits and limitations of the approach for this class of systems. The calculations are performed using both semilocal and hybrid exchange-correlation (XC) functionals. The results show that embedding calculations using semilocal XC functionals yield rather large deviations with respect to the corresponding supermolecular calculations. Due to a large error cancellation effect, however, they can often provide a relatively good description of the electronic structure of charge-transfer complexes, in contrast to supermolecular calculations performed at the same level of theory. On the contrary, when hybrid XC functionals are employed, both embedding and supermolecular calculations agree very well with each other and with the reference benchmark results. In conclusion, fo...
Ground state solutions for non-local fractional Schrodinger equations
Yang Pu
2015-08-01
Full Text Available In this article, we study a time-independent fractional Schrodinger equation with non-local (regional diffusion $$ (-\\Delta^{\\alpha}_{\\rho}u + V(xu = f(x,u \\quad \\text{in }\\mathbb{R}^{N}, $$ where $\\alpha \\in (0,1$, $N > 2\\alpha$. We establish the existence of a non-negative ground state solution by variational methods.
0{sup +} ground state dominance in many-body systems
Zhao, Yu-Min [Southeast Univ., Dept. of Physics, Nanjing (China); Arima, Akito [The House of Councilors, Tokyo (Japan); Yoshinaga, Naotaka [Saitama Univ., Physics Dept., Saitama (Japan)
2002-12-01
We propose a simple approach to predict the angular momentum I ground states (Ig.s.) probabilities of many-body systems without diagonalization of the hamiltonian using random interactions. It is suggested that the 0g.s. dominance in boson systems and even valence nucleon systems is not given by the model space as previously assumed, but by specific two-body interactions. (author)
Detecting topological order in a ground state wave function
2005-01-01
A large class of topological orders can be understood and classified using the string-net condensation picture. These topological orders can be characterized by a set of data (N, d_i, F^{ijk}_{lmn}, \\delta_{ijk}). We describe a way to detect this kind of topological order using only the ground state wave function. The method involves computing a quantity called the ``topological entropy'' which directly measures the quantum dimension D = \\sum_i d^2_i.
Lamley, Jonathan M; Lougher, Matthew J; Sass, Hans Juergen; Rogowski, Marco; Grzesiek, Stephan; Lewandowski, Józef R
2015-09-14
Typically, protein dynamics involve a complex hierarchy of motions occurring on different time scales between conformations separated by a range of different energy barriers. NMR relaxation can in principle provide a site-specific picture of both the time scales and amplitudes of these motions, but independent relaxation rates sensitive to fluctuations in different time scale ranges are required to obtain a faithful representation of the underlying dynamic complexity. This is especially pertinent for relaxation measurements in the solid state, which report on dynamics in a broader window of time scales by more than 3 orders of magnitudes compared to solution NMR relaxation. To aid in unraveling the intricacies of biomolecular dynamics we introduce (13)C spin-lattice relaxation in the rotating frame (R1ρ) as a probe of backbone nanosecond-microsecond motions in proteins in the solid state. We present measurements of (13)C'R1ρ rates in fully protonated crystalline protein GB1 at 600 and 850 MHz (1)H Larmor frequencies and compare them to (13)C'R1, (15)N R1 and R1ρ measured under the same conditions. The addition of carbon relaxation data to the model free analysis of nitrogen relaxation data leads to greatly improved characterization of time scales of protein backbone motions, minimizing the occurrence of fitting artifacts that may be present when (15)N data is used alone. We also discuss how internal motions characterized by different time scales contribute to (15)N and (13)C relaxation rates in the solid state and solution state, leading to fundamental differences between them, as well as phenomena such as underestimation of picosecond-range motions in the solid state and nanosecond-range motions in solution.
Reduced M(atrix) theory models: ground state solutions
López, J L
2015-01-01
We propose a method to find exact ground state solutions to reduced models of the SU($N$) invariant matrix model arising from the quantization of the 11-dimensional supermembrane action in the light-cone gauge. We illustrate the method by applying it to lower dimensional toy models and for the SU(2) group. This approach could, in principle, be used to find ground state solutions to the complete 9-dimensional model and for any SU($N$) group. The Hamiltonian, the supercharges and the constraints related to the SU($2$) symmetry are built from operators that generate a multicomponent spinorial wave function. The procedure is based on representing the fermionic degrees of freedom by means of Dirac-like gamma matrices, as was already done in the first proposal of supersymmetric (SUSY) quantum cosmology. We exhibit a relation between these finite $N$ matrix theory ground state solutions and SUSY quantum cosmology wave functions giving a possible physical significance of the theory even for finite $N$.
Alternative ground states enable pathway switching in biological electron transfer
Abriata, Luciano A.; Álvarez-Paggi, Damián; Ledesma, Gabriela N.; Blackburn, Ninian J.; Vila, Alejandro J.; Murgida, Daniel H.
2012-01-01
Electron transfer is the simplest chemical reaction and constitutes the basis of a large variety of biological processes, such as photosynthesis and cellular respiration. Nature has evolved specific proteins and cofactors for these functions. The mechanisms optimizing biological electron transfer have been matter of intense debate, such as the role of the protein milieu between donor and acceptor sites. Here we propose a mechanism regulating long-range electron transfer in proteins. Specifically, we report a spectroscopic, electrochemical, and theoretical study on WT and single-mutant CuA redox centers from Thermus thermophilus, which shows that thermal fluctuations may populate two alternative ground-state electronic wave functions optimized for electron entry and exit, respectively, through two different and nearly perpendicular pathways. These findings suggest a unique role for alternative or “invisible” electronic ground states in directional electron transfer. Moreover, it is shown that this energy gap and, therefore, the equilibrium between ground states can be fine-tuned by minor perturbations, suggesting alternative ways through which protein–protein interactions and membrane potential may optimize and regulate electron–proton energy transduction. PMID:23054836
Nuclear ground-state masses and deformations: FRDM(2012)
Moller, P; Ichikawa, T; Sagawa, H
2015-01-01
We tabulate the atomic mass excesses and binding energies, ground-state shell-plus-pairing corrections, ground-state microscopic corrections, and nuclear ground-state deformations of 9318 nuclei ranging from $^{16}$O to $A=339$. The calculations are based on the finite-range droplet macroscopic model and the folded-Yukawa single-particle microscopic model. Relative to our FRDM(1992) mass table in {\\sc Atomic Data and Nuclear Data Tables} [{\\bf 59} 185 (1995)], the results are obtained in the same model, but with considerably improved treatment of deformation and fewer of the approximations that were necessary earlier, due to limitations in computer power. The more accurate execution of the model and the more extensive and more accurate experimental mass data base now available allows us to determine one additional macroscopic-model parameter, the density-symmetry coefficient $L$, which was not varied in the previous calculation, but set to zero. Because we now realize that the FRDM is inaccurate for some high...
Maiuri, Margherita; Polli, Dario; Brida, Daniele; Lüer, Larry; LaFountain, Amy M; Fuciman, Marcel; Cogdell, Richard J; Frank, Harry A; Cerullo, Giulio
2012-05-14
In carotenoids internal conversion between the allowed (S(2)) and forbidden (S(1)) excited states occurs on a sub-picosecond timescale; the involvement of an intermediate excited state(s) (S(x)) mediating the process is controversial. Here we use high time resolution (sub-20 fs) broadband (1.2-2.5 eV) pump-probe spectroscopy to study the solvent dependence of excited state dynamics of spheroidene, a naturally-occurring carotenoid with ten conjugated double bonds. In the high polarizability solvent, CS(2), we find no evidence of an intermediate state, and the traditional three-level (S(0), S(1), S(2)) model fully accounts for the S(2)→ S(1) process. On the other hand, in the low polarizability solvent, cyclohexane, we find that rapid (~30 fs) relaxation to an intermediate state, S(x), lying between S(1) and S(2) is required to account for the data. We interpret these results as due to a shift of the S(2) energy, which positions the state above or below the energy of S(x) in response to changes in solvent polarizability. This journal is © the Owner Societies 2012
Loco, Daniele; Polack, Étienne; Caprasecca, Stefano; Lagardère, Louis; Lipparini, Filippo; Piquemal, Jean-Philip; Mennucci, Benedetta
2016-08-09
A fully polarizable implementation of the hybrid quantum mechanics/molecular mechanics approach is presented, where the classical environment is described through the AMOEBA polarizable force field. A variational formalism, offering a self-consistent relaxation of both the MM induced dipoles and the QM electronic density, is used for ground state energies and extended to electronic excitations in the framework of time-dependent density functional theory combined with a state specific response of the classical part. An application to the calculation of the solvatochromism of the pyridinium N-phenolate betaine dye used to define the solvent ET(30) scale is presented. The results show that the QM/AMOEBA model not only properly describes specific and bulk effects in the ground state but it also correctly responds to the large change in the solute electronic charge distribution upon excitation.
Coupled cluster calculations of ground and excited states of nuclei
Kowalski, K L; Hjorth-Jensen, M; Papenbrock, T; Piecuch, P
2004-01-01
The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16 nuclei. A comparison of coupled cluster results with the results of the exact diagonalization of the Hamiltonian in the same model space shows that the quantum chemistry inspired coupled cluster approximations provide an excellent description of ground and excited states of nuclei. The bulk of the correlation effects is obtained at the coupled cluster singles and doubles level. Triples, treated noniteratively, provide the virtually exact description.
Ground states of fermionic lattice Hamiltonians with permutation symmetry
Kraus, Christina V.; Lewenstein, Maciej; Cirac, J. Ignacio
2013-08-01
We study the ground states of lattice Hamiltonians that are invariant under permutations, in the limit where the number of lattice sites N→∞. For spin systems, these are product states, a fact that follows directly from the quantum de Finetti theorem. For fermionic systems, however, the problem is very different, since mode operators acting on different sites do not commute, but anticommute. We construct a family of fermionic states, F, from which such ground states can be easily computed. They are characterized by few parameters whose number only depends on M, the number of modes per lattice site. We also give an explicit construction for M=1,2. In the first case, F is contained in the set of Gaussian states, whereas in the second it is not. Inspired by that construction, we build a set of fermionic variational wave functions, and apply it to the Fermi-Hubbard model in two spatial dimensions, obtaining results that go beyond the generalized Hartree-Fock theory.
Ground state energies from converging and diverging power series expansions
Lisowski, C.; Norris, S.; Pelphrey, R.; Stefanovich, E.; Su, Q.; Grobe, R.
2016-10-01
It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh-Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the ground state's spatial extension is comparable to L. Once the binding strength is so strong that the ground state's extension is less than L, the power expansion becomes divergent, consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.
Dielectric relaxation and the conformer equilibrium in the liquid and glassy states of β- D-fructose
Tombari, E.; Cardelli, C.; Salvetti, G.; Johari, G. P.
2001-01-01
To investigate the ionic and molecular dynamics in the liquid and glassy states of β- D-fructose, its dielectric relaxation spectra (12 Hz-500 kHz) and dynamic heat capacity (3.33 mHz) have been measured from 5 K above its melting point through the vitrification range, by allowing sufficient time for attainment of the conformer (or chemical) equilibria. Effects of the change in the conformer population on thermal cycling has been further studied. The dielectric behavior of liquid β- D-fructose is characteristically different from that of other molecular liquids in three ways: (i) the contribution to orientation polarization associated with the fast relaxation process, which persists in the glassy state, is relatively high in the liquid state of β- D-fructose; (ii) this contribution decreases with temperature exceptionally rapidly on cooling; and (iii) the difference in the rates of the two process is exceptionally large. The dynamic heat capacity change through the vitrification region is ˜160 J/(mol K), and is spread over ˜20 K range, and the enthalpy relaxation time is ˜50 s at 383 K. Transformation of β-pyranose to other conformers and other conformer transformation equilibria change on thermal cycling with the result that the overall relaxation rate increases at T>315 K and decreases at T<315 K. The relaxation spectrum becomes broader, the dc conductivity increases and the rate of the Johari-Goldstein relaxation whose Arrhenius energy is 42.1 kJ/mol increases.
Omari, Taher I; Jones, Corinne A; Hammer, Michael J; Cock, Charles; Dinning, Philip; Wiklendt, Lukasz; Costa, Marcello; McCulloch, Timothy M
2016-03-15
The swallowing muscles that influence upper esophageal sphincter (UES) opening are centrally controlled and modulated by sensory information. Activation and deactivation of neural inputs to these muscles, including the intrinsic cricopharyngeus (CP) and extrinsic submental (SM) muscles, results in their mechanical activation or deactivation, which changes the diameter of the lumen, alters the intraluminal pressure, and ultimately reduces or promotes flow of content. By measuring the changes in diameter, using intraluminal impedance, and the concurrent changes in intraluminal pressure, it is possible to determine when the muscles are passively or actively relaxing or contracting. From these "mechanical states" of the muscle, the neural inputs driving the specific motor behaviors of the UES can be inferred. In this study we compared predictions of UES mechanical states directly with the activity measured by electromyography (EMG). In eight subjects, pharyngeal pressure and impedance were recorded in parallel with CP- and SM-EMG activity. UES pressure and impedance swallow profiles correlated with the CP-EMG and SM-EMG recordings, respectively. Eight UES muscle states were determined by using the gradient of pressure and impedance with respect to time. Guided by the level and gradient change of EMG activity, mechanical states successfully predicted the activity of the CP muscle and SM muscle independently. Mechanical state predictions revealed patterns consistent with the known neural inputs activating the different muscles during swallowing. Derivation of "activation state" maps may allow better physiological and pathophysiological interpretations of UES function.
Wilkinson, Iain; Boguslavskiy, Andrey E; Mikosch, Jochen; Bertrand, Julien B; Wörner, Hans Jakob; Villeneuve, David M; Spanner, Michael; Patchkovskii, Serguei; Stolow, Albert
2014-05-28
The excited state dynamics of isolated sulfur dioxide molecules have been investigated using the time-resolved photoelectron spectroscopy and time-resolved photoelectron-photoion coincidence techniques. Excited state wavepackets were prepared in the spectroscopically complex, electronically mixed (B̃)(1)B1/(Ã)(1)A2, Clements manifold following broadband excitation at a range of photon energies between 4.03 eV and 4.28 eV (308 nm and 290 nm, respectively). The resulting wavepacket dynamics were monitored using a multiphoton ionisation probe. The extensive literature associated with the Clements bands has been summarised and a detailed time domain description of the ultrafast relaxation pathways occurring from the optically bright (B̃)(1)B1 diabatic state is presented. Signatures of the oscillatory motion on the (B̃)(1)B1/(Ã)(1)A2 lower adiabatic surface responsible for the Clements band structure were observed. The recorded spectra also indicate that a component of the excited state wavepacket undergoes intersystem crossing from the Clements manifold to the underlying triplet states on a sub-picosecond time scale. Photoelectron signal growth time constants have been predominantly associated with intersystem crossing to the (c̃)(3)B2 state and were measured to vary between 750 and 150 fs over the implemented pump photon energy range. Additionally, pump beam intensity studies were performed. These experiments highlighted parallel relaxation processes that occurred at the one- and two-pump-photon levels of excitation on similar time scales, obscuring the Clements band dynamics when high pump beam intensities were implemented. Hence, the Clements band dynamics may be difficult to disentangle from higher order processes when ultrashort laser pulses and less-differential probe techniques are implemented.
Continuous Vibrational Cooling of Ground State Rb2
Tallant, Jonathan; Marcassa, Luis
2014-05-01
The process of photoassociation generally results in a distribution of vibrational levels in the electronic ground state that is energetically close to the dissociation limit. Several schemes have appeared that aim to transfer the population from the higher vibrational levels to lower ones, especially the ground vibrational state. We demonstrate continuous production of vibrationally cooled Rb2 using optical pumping. The vibrationally cooled molecules are produced in three steps. First, we use a dedicated photoassociation laser to produce molecules in high vibrational levels of the X1Σg+ state. Second, a broadband fiber laser at 1071 nm is used to transfer the molecules to lower vibrational levels via optical pumping through the A1Σu+ state. This process transfers the molecules from vibrational levels around ν ~= 113 to a distribution of levels where ν superluminescent diode near 685 nm that has its frequency spectrum shaped. The resulting vibrational distributions are probed using resonance-enhanced multiphoton ionization with a pulsed dye laser near 670 nm. The results are presented and compared with theoretical simulations. This work was supported by Fapesp and INCT-IQ.
Nature of excited states and relaxation mechanisms in C-phycocyanin.
Womick, Jordan M; Moran, Andrew M
2009-12-03
The electronic structure and photoinduced relaxation dynamics of the cyanobacterial light harvesting protein, C-Phycocyanin (CPC), are examined using transient grating and two-dimensional (2D) photon echo spectroscopies possessing sub-20 fs time resolution. In combination with linear absorption and fluorescence measurements, these time-resolved experiments are used to constrain the parameters of a Frenkel exciton Hamiltonian. Particular emphasis is placed on elucidating the nature of excited states involving the alpha84 and beta84 phycocyanobilin pigment dimers of CPC. This paper obtains new experimental evidence suggesting that electronic relaxation proceeds by way of incoherent energy transfer between the alpha84 and beta84 pigment sites (i.e., the weak coupling limit of energy transfer). Transient absorption anisotropies simulated in the weak coupling limit agree well with measurements, whereas signals computed in an exciton basis possess short-lived (electronic) coherent components not present in the experimental data. In addition, 2D photon echo spectra for CPC show no sign of the interfering nonlinearities predicted by a theoretical model to be characteristic of exciton formation. Another important new observation is that the sub-100 fs dynamics in the transient absorption anisotropy are dominated by an impulsively excited hydrogen out-of-plane wagging mode similar to those observed in phytochrome and retinal. Detection of this 795 cm(-1) coherence is of particular interest because our recent study of a closely related protein, Allophycocyanin (APC), assigns a similar coordinate as a promoting mode enabling ultrafast internal conversion. Together, the experiments conducted for APC and CPC suggest that interactions between the pigments and environment are the key to understanding why electronic relaxation in CPC is more than three times slower than APC despite the nearly identical geometries of the pigment dimers. Most important in reaching this conclusion is
Jain, Shamini; Shapiro, Shauna L; Swanick, Summer; Roesch, Scott C; Mills, Paul J; Bell, Iris; Schwartz, Gary E R
2007-02-01
Although mindfulness meditation interventions have recently shown benefits for reducing stress in various populations, little is known about their relative efficacy compared with relaxation interventions. This randomized controlled trial examines the effects of a 1-month mindfulness meditation versus somatic relaxation training as compared to a control group in 83 students (M age = 25; 16 men and 67 women) reporting distress. Psychological distress, positive states of mind, distractive and ruminative thoughts and behaviors, and spiritual experience were measured, while controlling for social desirability. Hierarchical linear modeling reveals that both meditation and relaxation groups experienced significant decreases in distress as well as increases in positive mood states over time, compared with the control group (p differences between meditation and relaxation on distress and positive mood states over time. Effect sizes for distress were large for both meditation and relaxation (Cohen's d = 1.36 and .91, respectively), whereas the meditation group showed a larger effect size for positive states of mind than relaxation (Cohen's d =.71 and .25, respectively). The meditation group also demonstrated significant pre-post decreases in both distractive and ruminative thoughts/behaviors compared with the control group (p mindfulness meditation's effects on reducing distress were partially mediated by reducing rumination. No significant effects were found for spiritual experience. The data suggest that compared with a no-treatment control, brief training in mindfulness meditation or somatic relaxation reduces distress and improves positive mood states. However, mindfulness meditation may be specific in its ability to reduce distractive and ruminative thoughts and behaviors, and this ability may provide a unique mechanism by which mindfulness meditation reduces distress.
Taher eOmari
2015-01-01
Full Text Available The swallowing muscles that influence upper esophageal sphincter (UES opening are centrally controlled and modulated by sensory information. Activation of neural inputs to these muscles, the intrinsic cricopharyngeus muscle and extrinsic suprahyoid muscles, results in their contraction or relaxation, which changes the diameter of the lumen, alters the intraluminal pressure and ultimately inhibits or promotes flow of content. This relationship that exists between the changes in diameter and concurrent changes in intraluminal pressure has been used previously to calculate the ‘mechanical states’ of the muscle; that is when the muscles are passively or actively, relaxing or contracting. Diseases that alter the neural pathways to these muscles can result in weakening the muscle contractility and/or decreasing the muscle compliance, all of which can cause dysphagia. Detecting these changes in the mechanical state of the muscle is difficult and as the current interpretation of UES motility is based largely upon pressure measurement (manometry, subtle changes in the muscle function during swallow can be missed. We hypothesised that quantification of mechanical states of the UES and the pressure-diameter properties that define them, would allow objective characterisation of the mechanisms that govern the timing and extent of UES opening during swallowing. To achieve this we initially analysed swallows captured by simultaneous videofluoroscopy and UES pressure with impedance recording. From these data we demonstrated that intraluminal impedance measurements could be used to determine changes in the internal diameter of the lumen when compared to videofluoroscopy. Then using a database of pressure-impedance studies, recorded from young and aged healthy controls and patients with motor neuron disease, we calculated the UES mechanical states in relation to a standardised swallowed bolus volume, normal aging and dysphagia pathology. Our results indicated
Estimating the ground-state probability of a quantum simulation with product-state measurements
Bryce eYoshimura
2015-10-01
Full Text Available .One of the goals in quantum simulation is to adiabatically generate the ground state of a complicated Hamiltonian by starting with the ground state of a simple Hamiltonian and slowly evolving the system to the complicated one. If the evolution is adiabatic and the initial and final ground states are connected due to having the same symmetry, then the simulation will be successful. But in most experiments, adiabatic simulation is not possible because it would take too long, and the system has some level of diabatic excitation. In this work, we quantify the extent of the diabatic excitation even if we do not know {it a priori} what the complicated ground state is. Since many quantum simulator platforms, like trapped ions, can measure the probabilities to be in a product state, we describe techniques that can employ these simple measurements to estimate the probability of being in the ground state of the system after the diabatic evolution. These techniques do not require one to know any properties about the Hamiltonian itself, nor to calculate its eigenstate properties. All the information is derived by analyzing the product-state measurements as functions of time.
Omari, Taher I; Wiklendt, Lukasz; Dinning, Philip; Costa, Marcello; Rommel, Nathalie; Cock, Charles
2014-01-01
The swallowing muscles that influence upper esophageal sphincter (UES) opening are centrally controlled and modulated by sensory information. Activation of neural inputs to these muscles, the intrinsic cricopharyngeus muscle and extrinsic suprahyoid muscles, results in their contraction or relaxation, which changes the diameter of the lumen, alters the intraluminal pressure and ultimately inhibits or promotes flow of content. This relationship that exists between the changes in diameter and concurrent changes in intraluminal pressure has been used previously to calculate the "mechanical states" of the muscle; that is when the muscles are passively or actively, relaxing or contracting. Diseases that alter the neural pathways to these muscles can result in weakening the muscle contractility and/or decreasing the muscle compliance, all of which can cause dysphagia. Detecting these changes in the mechanical state of the muscle is difficult and as the current interpretation of UES motility is based largely upon pressure measurement (manometry), subtle changes in the muscle function during swallow can be missed. We hypothesized that quantification of mechanical states of the UES and the pressure-diameter properties that define them, would allow objective characterization of the mechanisms that govern the timing and extent of UES opening during swallowing. To achieve this we initially analyzed swallows captured by simultaneous videofluoroscopy and UES pressure with impedance recording. From these data we demonstrated that intraluminal impedance measurements could be used to determine changes in the internal diameter of the lumen when compared to videofluoroscopy. Then using a database of pressure-impedance studies, recorded from young and aged healthy controls and patients with motor neuron disease, we calculated the UES mechanical states in relation to a standardized swallowed bolus volume, normal aging and dysphagia pathology. Our results indicated that eight different
Woźniak-Braszak, Aneta
2017-02-01
Molecular dynamics of the solid 3-(trifluoromethyl) benzoic acid containing proton (1)H and fluorine (19)F nuclei was explored by the solid-state NMR off - resonance technique. Contrary to the previous experiments the proton nuclei system I relaxed in the off - resonance effective field B→e while fluorine nuclei system S was saturated for short time in comparison to the relaxation time T1I. New cross - relaxation solid - state NMR off - resonance experiments were conducted on a homebuilt pulse spectrometer operating at the on-resonance frequency of 30.2MHz, at the off - resonance frequency varied between 30.2 and 30.6MHz for protons and at the frequency of 28.411MHz for fluorines, respectively. Based on the experimental data the dispersions of the proton off - resonance spin - lattice relaxation rate ρρ(I), the fluorine off - resonance spin - lattice relaxation rate ρρ(S) and the cross - relaxation rate σρ in the rotating frame were determined. Copyright © 2016 Elsevier Inc. All rights reserved.
Ultracold Heteronuclear Mixture of Ground and Excited State Atoms
Khramov, Alexander; Dowd, William; Roy, Richard; Makrides, Constantinos; Petrov, Alexander; Kotochigova, Svetlana; Gupta, Subhadeep
2014-01-01
We report on the realization of an ultracold mixture of lithium atoms in the ground state and ytterbium atoms in the excited metastable 3P2 state. Such a mixture can support broad magnetic Feshbach resonances which may be utilized for the production of ultracold molecules with an electronic spin degree of freedom, as well as novel Efimov trimers. We investigate the interaction properties of the mixture in the presence of an external magnetic field and find an upper limit for the background interspecies two-body inelastic decay coefficient of K'2 < 3e-12 cm^3/s for the 3P2 m_J=-1 substate. We calculate the dynamic polarizabilities of the Yb 3P2 magnetic substates for a range of wavelengths, and find good agreement with our measurements at 1064nm. Our calculations also allow the identification of magic frequencies where Yb ground and metastable states are identically trapped and the determination of the interspecies van der Waals coefficients.
Spatial competition of the ground states in 1111 iron pnictides
Lang, G.; Veyrat, L.; Gräfe, U.; Hammerath, F.; Paar, D.; Behr, G.; Wurmehl, S.; Grafe, H.-J.
2016-07-01
Using nuclear quadrupole resonance, the phase diagram of 1111 R FeAsO1 -xFx (R =La , Ce, Sm) iron pnictides is constructed as a function of the local charge distribution in the paramagnetic state, which features low-doping-like (LD-like) and high-doping-like (HD-like) regions. Compounds based on magnetic rare earths (Ce, Sm) display a unified behavior, and comparison with La-based compounds reveals the detrimental role of static iron 3 d magnetism on superconductivity, as well as a qualitatively different evolution of the latter at high doping. It is found that the LD-like regions fully account for the orthorhombicity of the system, and are thus the origin of any static iron magnetism. Orthorhombicity and static magnetism are not hindered by superconductivity but limited by dilution effects, in agreement with two-dimensional (2D) (respectively three-dimensional) nearest-neighbor square lattice site percolation when the rare earth is nonmagnetic (respectively magnetic). The LD-like regions are not intrinsically supportive of superconductivity, contrary to the HD-like regions, as evidenced by the well-defined Uemura relation between the superconducting transition temperature and the superfluid density when accounting for the proximity effect. This leads us to propose a complete description of the interplay of ground states in 1111 pnictides, where nanoscopic regions compete to establish the ground state through suppression of superconductivity by static magnetism, and extension of superconductivity by proximity effect.
S3-S4 linker length modulates the relaxed state of a voltage-gated potassium channel.
Priest, Michael F; Lacroix, Jérôme J; Villalba-Galea, Carlos A; Bezanilla, Francisco
2013-11-19
Voltage-sensing domains (VSDs) are membrane protein modules found in ion channels and enzymes that are responsible for a large number of fundamental biological tasks, such as neuronal electrical activity. The VSDs switch from a resting to an active conformation upon membrane depolarization, altering the activity of the protein in response to voltage changes. Interestingly, numerous studies describe the existence of a third distinct state, called the relaxed state, also populated at positive potentials. Although some physiological roles for the relaxed state have been suggested, little is known about the molecular determinants responsible for the development and modulation of VSD relaxation. Several lines of evidence have suggested that the linker (S3-S4 linker) between the third (S3) and fourth (S4) transmembrane segments of the VSD alters the equilibrium between resting and active conformations. By measuring gating currents from the Shaker potassium channel, we demonstrate here that shortening the S3-S4 linker stabilizes the relaxed state, whereas lengthening the linker or splitting it and coinjecting two fragments of the channel have little effect. We propose that natural variations of the length of the S3-S4 linker in various VSD-containing proteins may produce differential VSD relaxation in vivo.
Motwani, Tanuj
Starch-water interactions occurring during gelatinization are critical for developing a mechanistic understanding of the gelatinization process. The overall goal of this project was to investigate the state of water in starch-water systems in the gelatinization temperature range using dielectric relaxation spectroscopy. In the first part of the project, the dielectric response of native wheat starch-water slurries was measured at seven different starch concentrations between 5--60% starch (w/w) in the frequency range of 200 MHz--20 GHz at 25°C. The deconvolution of the dielectric spectra using the Debye model revealed presence of up to three relaxation processes. The relaxation time range of what were considered to be the high, intermediate and low frequency relaxations were 4--9 ps, 20--25 ps and 230--620 ps, respectively. The high frequency relaxation was observed at all starch concentrations, while the intermediate and low frequency relaxation were only observed at starch concentrations of 10% and above, and 30% and above, respectively. The high frequency relaxation was attributed to bulk water, while the intermediate and low frequency relaxations were attributed to rotationally restrained water molecules present in the starch-water system. To investigate the state of water in the gelatinization temperature range, the dielectric response, gelatinization enthalpy and water absorption by 10%, 30% or 50% starch slurries were measured after heating the slurries to different end temperatures between 40--90°C for 30 min. The high frequency relaxation time for 10% starch slurry dropped significantly (P0.159) by heating up to 80°C. The intermediate and low frequency relaxation times were not significantly influenced (P>0.712) by heating for all starch concentrations. Also, the amount of water associated with the three relaxations was not significantly influenced by heating (P >0.187). The water absorption results indicated that highest water uptake was achieved in
Ground State Correlations and the Multiconfiguration Mixing Method
Pillet, N; Van Giai, N; Berger, J F; Giai, Nguyen Van
2004-01-01
We study the convergence properties of a truncation scheme in describing the ground state properties of a many-particle system of fermions. The model wave function is built within a multiconfiguration mixing approach where the many-body wave function is described as a superposition of multiparticle-multihole configurations constructed upon a Slater determinant. The convergence properties of physical quantities such as correlation energies and single-particle occupation probabilities in terms of the increasing number of particle-hole configurations are investigated for the case of an exactly solvable pairing hamiltonian.
Ground-state spin of {sup 59}Mn
Oinonen, M.; Koester, U.; Aeystoe, J. [CERN, Geneva (Switzerland). EP Div.; Fedoseyev, V.; Mishin, V. [Rossijskaya Akademiya Nauk, Troitsk (Russian Federation). Inst. Spektroskopii; Huikari, J.; Jokinen, A.; Nieminen, A.; Peraejaervi, K. [Jyvaeskylae Univ. (Finland). Dept. of Physics; Knipper, A.; Walter, G. [Institute de Recherches Subatomiques, 67 - Strasbourg (France)
2001-02-01
Beta-decay of {sup 59}Mn has been studied at PSB-ISOLDE, CERN. The intense and pure Mn beam was produced using the Resonance Ionization Laser Ion Source (RILIS). Based on the measured {beta}-decay rates the ground-state spin and parity are proposed to be J{sup {pi}} = 5/2{sup -}. This result is consistent with the systematic trend of the odd-A Mn nuclei and extends the systematics one step further towards the neutron drip line. (orig.)
Triaxiality near the 110Ru ground state from Coulomb excitation
Doherty, D. T.; Allmond, J. M.; Janssens, R. V. F.; Korten, W.; Zhu, S.; Zielińska, M.; Radford, D. C.; Ayangeakaa, A. D.; Bucher, B.; Batchelder, J. C.; Beausang, C. W.; Campbell, C.; Carpenter, M. P.; Cline, D.; Crawford, H. L.; David, H. M.; Delaroche, J. P.; Dickerson, C.; Fallon, P.; Galindo-Uribarri, A.; Kondev, F. G.; Harker, J. L.; Hayes, A. B.; Hendricks, M.; Humby, P.; Girod, M.; Gross, C. J.; Klintefjord, M.; Kolos, K.; Lane, G. J.; Lauritsen, T.; Libert, J.; Macchiavelli, A. O.; Napiorkowski, P. J.; Padilla-Rodal, E.; Pardo, R. C.; Reviol, W.; Sarantites, D. G.; Savard, G.; Seweryniak, D.; Srebrny, J.; Varner, R.; Vondrasek, R.; Wiens, A.; Wilson, E.; Wood, J. L.; Wu, C. Y.
2017-03-01
A multi-step Coulomb excitation measurement with the GRETINA and CHICO2 detector arrays was carried out with a 430-MeV beam of the neutron-rich 110Ru (t1/2 = 12 s) isotope produced at the CARIBU facility. This represents the first successful measurement following the post-acceleration of an unstable isotope of a refractory element. The reduced transition probabilities obtained for levels near the ground state provide strong evidence for a triaxial shape; a conclusion confirmed by comparisons with the results of beyond-mean-field and triaxial rotor model calculations.
Evidence for the ground-state resonance of 26O
Lunderberg, E; Kohley, Z; Attanayake, H; Baumann, T; Bazin, D; Christian, G; Divaratne, D; Grimes, S M; Haagsma, A; Finck, J E; Frank, N; Luther, B; Mosby, S; Nagy, T; Peaslee, G F; Schiller, A; Snyder, J; Spyrou, A; Strongman, M J; Thoennessen, M
2012-01-01
Evidence for the ground state of the neutron-unbound nucleus 26O was observed for the first time in the single proton-knockout reaction from a 82 MeV/u 27F beam. Neutrons were measured in coincidence with 24O fragments. 26O was determined to be unbound by 150+50-150 keV from the observation of low-energy neutrons. This result agrees with recent shell model calculations based on microscopic two- and three-nucleon forces.
First Observation of Ground State Dineutron Decay: Be16
Spyrou, A.; Kohley, Z.; Baumann, T.; Bazin, D.; Brown, B. A.; Christian, G.; Deyoung, P. A.; Finck, J. E.; Frank, N.; Lunderberg, E.; Mosby, S.; Peters, W. A.; Schiller, A.; Smith, J. K.; Snyder, J.; Strongman, M. J.; Thoennessen, M.; Volya, A.
2012-03-01
We report on the first observation of dineutron emission in the decay of Be16. A single-proton knockout reaction from a 53MeV/u B17 beam was used to populate the ground state of Be16. Be16 is bound with respect to the emission of one neutron and unbound to two-neutron emission. The dineutron character of the decay is evidenced by a small emission angle between the two neutrons. The two-neutron separation energy of Be16 was measured to be 1.35(10) MeV, in good agreement with shell model calculations, using standard interactions for this mass region.
Ground state of a confined Yukawa plasma including correlation effects
Henning, C; Filinov, A; Piel, A; Bonitz, M
2007-01-01
The ground state of an externally confined one-component Yukawa plasma is derived analytically using the local density approximation (LDA). In particular, the radial density profile is computed. The results are compared with the recently obtained mean-field (MF) density profile \\cite{henning.pre06}. While the MF results are more accurate for weak screening, LDA with correlations included yields the proper description for large screening. By comparison with first-principle simulations for three-dimensional spherical Yukawa crystals we demonstrate that both approximations complement each other. Together they accurately describe the density profile in the full range of screening parameters.
Tetraphenylhexaazaanthracenes: 16π Weakly Antiaromatic Species with Singlet Ground States.
Constantinides, Christos P; Zissimou, Georgia A; Berezin, Andrey A; Ioannou, Theodosia A; Manoli, Maria; Tsokkou, Demetra; Theodorou, Eleni; Hayes, Sophia C; Koutentis, Panayiotis A
2015-08-21
Tetraphenylhexaazaanthracene, TPHA-1, is a fluorescent zwitterionic biscyanine with a closed-shell singlet ground state. TPHA-1 overcomes its weak 16π antiaromaticity by partitioning its π system into 6π positive and 10π negative cyanines. The synthesis of TPHA-1 is low yielding and accompanied by two analogous TPHA isomers: the deep red, non-charge-separated, quinoidal TPHA-2, and the deep green TPHA-3 that partitions into two equal but oppositely charged 8π cyanines. The three TPHA isomers are compared.
Ground state hyperfine splitting of high Z hydrogenlike ions
Shabaev, V M; Kühl, T; Artemiev, A N; Yerokhin, V A
1997-01-01
The ground state hyperfine splitting values of high Z hydrogenlike ions are calculated. The relativistic, nuclear and QED corrections are taken into account. The nuclear magnetization distribution correction (the Bohr-Weisskopf effect) is evaluated within the single particle model with the g_{S}-factor chosen to yield the observed nuclear moment. An additional contribution caused by the nuclear spin-orbit interaction is included in the calculation of the Bohr-Weisskopf effect. It is found that the theoretical value of the wavelength of the transition between the hyperfine splitting components in ^{165}Ho^{66+} is in good agreement with experiment.
Photoabsorption by ground-state alkali-metal atoms.
Weisheit, J. C.
1972-01-01
Principal-series oscillator strengths and ground-state photoionization cross sections are computed for sodium, potassium, rubidium, and cesium. The degree of polarization of the photoelectrons is also predicted for each atom. The core-polarization correction to the dipole transition moment is included in all of the calculations, and the spin-orbit perturbation of valence-p-electron orbitals is included in the calculations of the Rb and Cs oscillator strengths and of all the photoionization cross sections. The results are compared with recent measurements.
Ground- and excited-state impurity bands in quantum wells
Ghazali, A.; Gold, A.; Serre, J.
1989-02-01
The density of states and the spectral density of electrons in quantum wells with charged impurities are calculated with use of a multiple-scattering method. The impurity-density-dependent broadening and the gradual merging of the ground (1s) and excited (2p+/-,2s) impurity levels into impurity bands are investigated. At low density the shapes of the 1s, 2p+/-, and 2s spectral densities are found to be in excellent agreement with the analytical results obtained for the ideal two-dimensional Coulomb problem.
Universal crossover from ground-state to excited-state quantum criticality
Kang, Byungmin; Potter, Andrew C.; Vasseur, Romain
2017-01-01
We study the nonequilibrium properties of a nonergodic random quantum chain in which highly excited eigenstates exhibit critical properties usually associated with quantum critical ground states. The ground state and excited states of this system belong to different universality classes, characterized by infinite-randomness quantum critical behavior. Using strong-disorder renormalization group techniques, we show that the crossover between the zero and finite energy density regimes is universal. We analytically derive a flow equation describing the unitary dynamics of this isolated system at finite energy density from which we obtain universal scaling functions along the crossover.
Intraband Relaxation and Its Influences on Quantum Dot Lasers
DENG Sheng-Ling; HUANG Yong-Zhen; YU Li-Juan
2005-01-01
@@ A comprehensive two-level numerical model is developed to describe carrier distribution in a quantum-dot laser. Light-emission spectra with different intraband relaxation rates (2ps, 7.5ps and 20ps) are calculated and analysed to investigate the influence of relaxation rates on performance of the quantum-dot laser. The results indicate that fast intraband relaxation favours not only the ground state single mode operation but also the higher injection efficiency.
Uniqueness of ground states of some coupled nonlinear Schrodinger systems and their application
MA,LI; Lin ZHAO
2007-01-01
We establish the uniqueness of ground states of some coupled nonlinear Schrodinger systems in the whole space. We firstly use Schwartz symmetrization to obtain the existence of ground states for a more general case. To prove the uniqueness of ground states, we use the radial symmetry of the ground states to transform the systems into an ordinary differential system, and then we use the integral forms of the system. More interestingly, as an application of our uniqueness results, we derive a s...
Long, Nguyen H.; Mavropoulos, Phivos; Zimmermann, Bernd; Heers, Swantje; Bauer, David S. G.; Blügel, Stefan; Mokrousov, Yuriy
2013-06-01
Using first-principles methods based on density-functional theory, we investigate the spin relaxation in W(001) ultrathin films. Within the framework of the Elliott-Yafet theory, we calculate the spin mixing of the Bloch states and we explicitly consider spin-flip scattering off self-adatoms. At small film thicknesses, we find an oscillatory behavior of the spin-mixing parameter and relaxation rate as a function of the film thickness, which we trace back to surface-state properties. We also analyze the Rashba effect experienced by the surface states and discuss its influence on the spin relaxation. Finally, we calculate the anisotropy of the spin-relaxation rate with respect to the polarization direction of the excited spin population relative to the crystallographic axes of the film. We find that the spin-relaxation rate can increase by as much as 27% when the spin polarization is directed out of plane, compared to the case when it is in plane. Our calculations are based on the multiple-scattering formalism of the Korringa-Kohn-Rostoker Green-function method.
Eigenvectors in the superintegrable model II: ground-state sector
Au-Yang, Helen; Perk, Jacques H H [Department of Physics, Oklahoma State University, 145 Physical Sciences, Stillwater, OK 74078-3072 (United States)], E-mail: helenperk@yahoo.com, E-mail: perk@okstate.edu
2009-09-18
In 1993, Baxter gave 2{sup m{sub Q}} eigenvalues of the transfer matrix of the N-state superintegrable chiral Potts model with the spin-translation quantum number Q, where m{sub Q} = lfloor(NL - L - Q)/Nrfloor. In our previous paper we studied the Q = 0 ground-state sector, when the size L of the transfer matrix is chosen to be a multiple of N. It was shown that the corresponding {tau}{sub 2} matrix has a degenerate eigenspace generated by the generators of r = m{sub 0} simple sl{sub 2} algebras. These results enable us to express the transfer matrix in the subspace in terms of these generators E{sup {+-}}{sub m} and H{sub m} for m = 1, ..., r. Moreover, the corresponding 2{sup r} eigenvectors of the transfer matrix are expressed in terms of rotated eigenvectors of H{sub m}.
Theoretical study on thermal decomposition of azoisobutyronitrile in ground state
SUN Chengke; ZHAO Hongmei; LI Zonghe
2004-01-01
The thermal decomposition mechanisms of azoisobutyronitrile (AIBN) in the ground state have been investigated systematically. Based on the potential energy surfaces (PES) of various possible dissociation paths obtained using the semiempirical AM1 method with partial optimization, the density function theory B3LYP/6-311G* method was employed to optimize the geometric parameters of the reactants, the intermediates, the products and the transition states,which were further confirmed by the vibrational analysis. The obtained results show that the reaction process of the two-bond (three-body) simultaneous cleavage Me2(CN)C-N=Nleading to the reaction proceeding in the former pathway. The calculation results were consistent with all the experimental facts.
Spin state relaxation of iron complexes: The case for OPBE and S12g
Gruden Maja
2015-01-01
Full Text Available The structures of nine iron complexes that show a diversity of experimentally observed spin ground states are optimized and analyzed with Density Functional Theory (DFT. An extensive validation study of the new S12g functional is performed, with the discussion concerning the influence of the environment, geometry and its overall performance based on the comparison with the well proven OPBE functional. The OPBE and S12g functionals give the correct spin ground state for all investigated iron complexes. Since S12g performs remarkably well it can be considered a reliable tool for studying spin state energetics in complicated transition metal systems. [Ministerio de Ciencia e Innovación (MICINN, project CTQ2011-25086/BQU, the Ministerio de Economia y Competitividad (MINECO, project CTQ2014-59212/BQU and the DIUE of the Generalitat de Catalunya (project 2014SGR1202, and Xarxa de Referència en Química Teòrica i Computacional; MICINN and the FEDER fund (European Fund for Regional Development under grant UNGI10-4E-801, and the Serbian Ministry of Education and Science (Grant No. 172035. This work was performed in the framework of the COST action CM1305 "Explicit Control Over Spin-states in Technology and Biochemistry (ECOSTBio" (STSM reference: ECOST-STSM-CM1305-27360.
Ground state for CH2 and symmetry for methane decomposition
Zhang Li; Luo Wen-Lang; Ruan Wen; Jiang Gang; Zhu Zheng-He
2008-01-01
Using the different level of methods B3P86, BLYP, B3PW91, HF, QCISD, CASSCF (4,4) and MP2 with the various basis functions 6-311G**, D95, cc-pVTZ and DGDZVP, the calculations of this paper confirm that the ground state is X3B1 with C2v group for CH2. Furthermore, the three kinds of theoretical methods, I.e. B3P86, CCSD(T, MP4) and G2 with the same basis set cc-pVTZ only are used to recalculate the zero-point energy revision which are modified by scaling factor 0.989 for the high level based on the virial theorem, and also with the correction for basis set superposition error. These results are also contrary to X3Σ-g for the ground state of CH2 in reference. Based on the atomic and molecular reaction statics, this paper proves that the decomposition type (1) I.e. CH4→CH2+H2, is forbidden and the decomposition type (2) I.e. CH4→CH3+H is allowed for CH4. This is similar to the decomposition of SiH4.
Ground-state electronic structure of actinide monocarbides and mononitrides
Petit, Leon; Svane, Axel; Szotek, Z.
2009-01-01
The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U,Np,Pu,Am,Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually...... increasing degree of f electron localization from U to Cm, with the tendency toward localization being slightly stronger in the (more ionic) nitrides compared to the (more covalent) carbides. The itinerant band picture is found to be adequate for UC and acceptable for UN, while a more complex manifold...... of competing localized and delocalized f-electron configurations underlies the ground states of NpC, PuC, AmC, NpN, and PuN. The fully localized 5f-electron configuration is realized in CmC (f7), CmN (f7), and AmN (f6). The observed sudden increase in lattice parameter from PuN to AmN is found to be related...
Au42: A possible ground-state noble metallic nanotube
Wang, Jing; Ning, Hua; Ma, Qing-Min; Liu, Ying; Li, You-Cheng
2008-10-01
A large hollow tubelike Au42 is predicted as a new ground-state configuration based on the scalar relativistic density functional theory. The shape of this new Au42 cluster is similar to a (5,5) single-wall gold nanotube, the two ends of which are capped by half of a fullerenelike Au32. In the same way, a series of Aun (n =37,42,47,52,57,62,67,72,…, Δn =5) tubelike structures has been constructed. The highest occupied molecular orbital-lowest unoccupied molecular orbital gaps suggested a significant semiconductor-conductor alternation in n ɛ[32,47]. Similar to the predictions and speculation of Daedalus [D. E. H. Jones, New Sci. 32, 245 (1966); E. Osawa, Superaromaticity (Kagaku, Kyoto, 1970), Vol. 25, pp. 854-863; Z. Yoshida and E. Osawa, Aromaticity Chemical Monograph (Kagaku Dojin, Kyoto, Japan, 1971), Vol. 22, pp. 174-176; D. A. Bochvar and E. G. Gal'pern, Dokl. Akad. Nauk SSSR 209, 610 (1973)], here a large hollow ground-state gold nanotube was predicted theoretically.
On the nature of the oligoacene ground state
Hachmann, Johannes; Dorando, Jonathan; Aviles, Michael; Kin-Lic Chan, Garnet
2007-03-01
The nature of the oligoacene ground state - its spin, singlet-triplet gap, and diradical character as a function of chain-length - is a question of ongoing theoretical and experimental interest with notable technological implications. Previous computational studies have given inconclusive answers to this challenging electronic structure problem (see e.g. [1]). In the present study we exploit the capabilities of the local ab initio Density Matrix Renormalization Group (DMRG) [2], which allows the numerically exact (FCI) solution of the Schr"odinger equation in a chosen 1-particle basis and active space for quasi-one-dimensional systems. We compute the singlet-triplet gap from first principles as a function of system length ranging from naphthalene to tetradecacene, correlating the full π-space (i.e. up to 58 electrons in 58 orbitals) and converging the results to a few μEh accuracy [3]. In order to study the diradical nature of the oligoacene ground state we calculate expectation values over different diradical occupation and pair-correlation operators. Furthermore we study the natural orbitals and their occupation. [1] Bendikov, Duong, Starkey, Houk, Carter, Wudl, JACS 126 (2004), 7416. [2] Hachmann, Cardoen, Chan, JCP 125 (2006), 144101. [3] Hachmann, Dorando, Avil'es, Chan, in preparation.
Hansen, D Flemming; Vallurupalli, Pramodh; Kay, Lewis E
2008-07-02
Relaxation dispersion NMR spectroscopy has become a valuable probe of millisecond dynamic processes in biomolecules that exchange between a ground (observable) state and one or more excited (invisible) conformers, in part because chemical shifts of the excited state(s) can be obtained that provide insight into the conformations that are sampled. Here we present a pair of experiments that provide additional structural information in the form of residual dipolar couplings of the excited state. The new experiments record (1)H spin-state selective (13)CO and (13)C(alpha) dispersion profiles under conditions of partial alignment in a magnetic field from which two-bond (1)HN-(13)CO and one-bond (1)H(alpha)-(13)C(alpha) residual dipolar couplings of the invisible conformer can be extracted. These new dipolar couplings complement orientational restraints that are provided through measurement of (1)HN-(15)N residual dipolar couplings and changes in (13)CO chemical shifts upon alignment that have been measured previously for the excited-state since the interactions probed here are not collinear with those previously investigated. An application to a protein-ligand binding reaction is presented, and the accuracies of the extracted excited-state dipolar couplings are established. A combination of residual dipolar couplings and chemical shifts as measured by relaxation dispersion will facilitate a quantitative description of excited protein states.
Excited-state structure, vibrations, and nonradiative relaxation of jet-cooled 5-fluorocytosine.
Lobsiger, Simon; Trachsel, Maria A; Den, Takuya; Leutwyler, Samuel
2014-03-20
The S0 → S1 vibronic spectrum and S1 state nonradiative relaxation of jet-cooled keto-amino 5-fluorocytosine (5FCyt) are investigated by two-color resonant two-photon ionization spectroscopy at 0.3 and 0.05 cm(–1) resolution. The 0(0)(0) rotational band contour is polarized in-plane, implying that the electronic transition is (1)ππ*. The electronic transition dipole moment orientation and the changes of rotational constants agree closely with the SCS-CC2 calculated values for the (1)ππ* (S1) transition of 5FCyt. The spectral region from 0 to 300 cm(–1) is dominated by overtone and combination bands of the out-of-plane ν1′ (boat), ν2′ (butterfly), and ν3′ (HN–C6H twist) vibrations, implying that the pyrimidinone frame is distorted out-of-plane by the (1)ππ* excitation, in agreement with SCS-CC2 calculations. The number of vibronic bands rises strongly around +350 cm(–1); this is attributed to the (1)ππ* state barrier to planarity that corresponds to the central maximum of the double-minimum out-of-plane vibrational potentials along the ν1′, ν2′, and ν3′ coordinates, which gives rise to a high density of vibronic excitations. At +1200 cm(–1), rapid nonradiative relaxation (k(nr) ≥ 10(12) s(–1)) sets in, which we interpret as the height of the (1)ππ* state barrier in front of the lowest S1/S0 conical intersection. This barrier in 5FCyt is 3 times higher than that in cytosine. The lifetimes of the ν′ = 0, 2ν1′, 2ν2′, 2ν1′ + 2ν2′, 4ν2′, and 2ν1′ + 4ν2′ levels are determined from Lorentzian widths fitted to the rotational band contours and are τ ≥ 75 ps for ν′ = 0, decreasing to τ ≥ 55 ps at the 2ν1′ + 4ν2′ level at +234 cm(–1). These gas-phase lifetimes are twice those of S1 state cytosine and 10–100 times those of the other canonical nucleobases in the gas phase. On the other hand, the 5FCyt gas-phase lifetime is close to the 73 ps lifetime in room-temperature solvents. This lack of
Maltsev, Sergey; Hudson, Stephen M; Sahu, Indra D; Liu, Lishan; Lorigan, Gary A
2014-04-24
Paramagnetic relaxation enhancement (PRE) is a widely used approach for measuring long-range distance constraints in biomolecular solution NMR spectroscopy. In this paper, we show that (31)P PRE solid-state NMR spectroscopy can be utilized to determine the immersion depth of spin-labeled membrane peptides and proteins. Changes in the (31)P NMR PRE times coupled with modeling studies can be used to describe the spin-label position/amino acid within the lipid bilayer and the corresponding helical tilt. This method provides valuable insight on protein-lipid interactions and membrane protein structural topology. Solid-state (31)P NMR data on the 23 amino acid α-helical nicotinic acetylcholine receptor nAChR M2δ transmembrane domain model peptide followed predicted behavior of (31)P PRE rates of the phospholipid headgroup as the spin-label moves from the membrane surface toward the center of the membrane. Residue 11 showed the smallest changes in (31)P PRE (center of the membrane), while residue 22 shows the largest (31)P PRE change (near the membrane surface), when compared to the diamagnetic control M2δ sample. This PRE SS-NMR technique can be used as a molecular ruler to measure membrane immersion depth.
Adsorption geometry and interface states: Relaxed and compressed phases of NTCDA/Ag(111)
Jakob, P.; Zaitsev, N. L.; Namgalies, A.; Tonner, R.; Nechaev, I. A.; Tautz, F. S.; Höfer, U.; Sánchez-Portal, D.
2016-09-01
The theoretical modeling of metal-organic interfaces represents a formidable challenge, especially considering the delicate balance of various interaction mechanisms and the large size of the involved molecular species. In the present study, the energies of interface states, which are known to display a high sensitivity to the adsorption geometry and electronic structure of the deposited molecular species, have been used to test the suitability and reliability of current theoretical approaches. Two well-ordered overlayer structures (relaxed and compressed monolayers) of 1,4,5,8-naphthalene-tetracarboxylic acid dianhydride (NTCDA) on Ag(111) have been investigated using two-photon photoemission to derive precise interface-state energies for these closely related systems. The experimental values are reproduced by our density-functional theory (DFT) calculations with two approaches to treat dispersion interactions (semi-empirical correction DFT-D3 and parametrized functional optB88) and basis set approaches (localized numerical atomic orbitals, plane waves) with remarkable accuracy. Our results underline the trustworthiness and some of the limitations of current DFT-based methods regarding the description of geometric and electronic properties of metal-organic interfaces.
Ground state configurations in antiferromagnetic ultrathin films with dipolar anisotropy
Leon, H., E-mail: hleon@imre.oc.uh.cu [Instituto de Ciencia y Tecnologia de Materiales, Universidad de La Habana, Zapata e/ Mazon y G. Vedado, 10400 La Habana (Cuba)
2013-02-15
The formalism developed in a previous work to calculate the dipolar energy in quasi-two-dimensional crystals with ferromagnetic order is now extended to collinear antiferromagnetic order. Numerical calculations of the dipolar energy are carried out for systems with tetragonally distorted fcc [001] structures, the case of NiO and MnO ultrathin film grown in non-magnetic substrates, where the magnetic phase is a consequence of superexchange and dipolar interactions. The employed approximation allows to demonstrate that dipolar coupling between atomic layers is responsible for the orientation of the magnetization when it differs from the one in a single layer. The ground state energy of a given NiO or MnO film is found to depend not only on the strain, but also on how much the interlayer separation and the 2D lattice constant are changed with respect to the ideal values corresponding to the non-distorted cubic structure. Nevertheless, it is shown that the orientation of the magnetization in the magnetic phase of any of these films is determined by the strain exclusively. A striped phase with the magnetization along the [112{sup Macron }] direction appears as the ground state configuration of NiO and MnO ultrathin films. In films with equally oriented stripes along the layers this magnetic phase is twofold degenerate, while in films with multidomain layers it is eightfold degenerate. These results are not in contradiction with experimentally observed out-of-plane or in-plane magnetization of striped phases in NiO and MnO ultrathin films. - Highlights: Black-Right-Pointing-Pointer Dipolar energy in collinear antiferromagnetic ultrathin films is calculated. Black-Right-Pointing-Pointer Numerical results are presented for distorted fcc [001] structures. Black-Right-Pointing-Pointer The lowest energy of a system depends on how the tetragonal distortion is achieved. Black-Right-Pointing-Pointer A striped phase with magnetization in the [112{sup Macron }] direction is the
Bagus, Paul S.; Broer, R; Graaf, C. de; Nieuwpoort, W.C.
1999-01-01
The electronic structure of NiO, with emphasis on the Ni 3s-hole ionic states, is studied using non-orthogonal configuration interaction, NOCI, wavefunctions for an NiO6 model of the crystal. Orbital sets are relaxed, or optimized, separately for each configuration used in the NOCI and orbital
LABS problem and ground state spin glasses system
Leukhin, A. N.; Bezrodnyi, V. I.; Kozlova, Yu. A.
2016-12-01
In our work we demonstrate the new results of an exhaustive search for optimal binary sequences with minimum peak sidelobe (MPS) up to length N=85. The design problem for law autocorrelation binary sequences (LABS) is a notoriously difficult computational problem which is numbered as the problem number 005 in CSPLib. In statistical physics LABS problem can be interrepted as the energy of N iteracting Ising spins. This is a Bernasconi model. Due to this connection to physics we refer a binary sequence as one-dimensional spin lattice. At this assumption optimal binary sequences by merit factor (MF) criteria are the ground-state spin system without disorder which exhibits a glassy regime.
Ground state structures and properties of small hydrogenated silicon clusters
R Prasad
2003-01-01
We present results for ground state structures and properties of small hydrogenated silicon clusters using the Car–Parrinello molecular dynamics with simulated annealing. We discuss the nature of bonding of hydrogen in these clusters. We find that hydrogen can form a bridge like Si–H–Si bond connecting two silicon atoms. We find that in the case of a compact and closed silicon cluster hydrogen bonds to the silicon cluster from outside. To understand the structural evolutions and properties of silicon cluster due to hydrogenation, we have studied the cohesive energy and first excited electronic level gap of clusters as a function of hydrogenation. We find that first excited electronic level gap of Si and SiH fluctuates as function of size and this may provide a first principle basis for the short-range potential fluctuations in hydrogenated amorphous silicon. The stability of hydrogenated silicon clusters is also discussed.
Ground-state correlations within a nonperturbative approach
De Gregorio, G.; Herko, J.; Knapp, F.; Lo Iudice, N.; Veselý, P.
2017-02-01
The contribution of the two-phonon configurations to the ground state of 4He and 16O is evaluated nonperturbatively using a Hartree-Fock basis within an equation-of-motion phonon method using a nucleon-nucleon optimized chiral potential. Convergence properties of energies and root-mean-square radii versus the harmonic oscillator frequency and space dimensions are investigated. The comparison with the second-order perturbation theory calculations shows that the higher-order terms have an appreciable repulsive effect and yield too-small binding energies and nuclear radii. It is argued that four-phonon configurations, through their strong coupling to two phonons, may provide most of the attractive contribution necessary for filling the gap between theoretical and experimental quantities. Possible strategies for accomplishing such a challenging task are discussed.
Potential Energy Surfaces of Nitrogen Dioxide for the Ground State
SHAO Ju-Xiang; ZHU Zheng-He; CHENG Xin-Lu; YANG Xiang-Dong
2007-01-01
The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie-Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2(C2v, X2A1), such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N-O (R1), in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and D8h symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio (CBS-Q) method.
Sympathetic cooling of molecular ion motion to the ground state
Rugango, Rene; Dixon, Thomas H; Gray, John M; Khanyile, Ncamiso; Shu, Gang; Clark, Robert J; Brown, Kenneth R
2014-01-01
We demonstrate sympathetic sideband cooling of a $^{40}$CaH$^{+}$ molecular ion co-trapped with a $^{40}$Ca$^{+}$ atomic ion in a linear Paul trap. Both axial modes of the two-ion chain are simultaneously cooled to near the ground state of motion. The center of mass mode is cooled to an average quanta of harmonic motion $\\overline{n}_{\\mathrm{COM}} = 0.13 \\pm 0.03$, corresponding to a temperature of $12.47 \\pm 0.03 ~\\mu$K. The breathing mode is cooled to $\\overline{n}_{\\mathrm{BM}} = 0.05 \\pm 0.02$, corresponding to a temperature of $15.36 \\pm 0.01~\\mu$K.
Ground-state properties of neutron magic nuclei
Saxena, G., E-mail: gauravphy@gmail.com [Govt. Women Engineering College, Department of Physics (India); Kaushik, M. [Shankara Institute of Technology, Department of Physics (India)
2017-03-15
A systematic study of the ground-state properties of the entire chains of even–even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82, and 126 has been carried out using relativistic mean-field plus Bardeen–Cooper–Schrieffer approach. Our present investigation includes deformation, binding energy, two-proton separation energy, single-particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using nonrelativistic approach (Skyrme–Hartree–Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of the proton and neutron drip-lines, the (Z, N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.
Modig, Kristofer; Poulsen, Flemming
2008-01-01
We have investigated the acid-unfolded state of acyl-coenzyme A binding protein (ACBP) using (15)N laboratory frame nuclear magnetic resonance (NMR) relaxation experiments at three magnetic field strengths. The data have been analyzed using standard model-free fitting and models involving....... The analysis also shows that the relaxation data are consistent with and complementary to information obtained from other parameters, especially secondary chemical shifts and residual dipolar couplings, and strengthens the conclusions of previous observations that three out of the four regions that form...
Ground States and Excited States in a Tunable Graphene Quantum Dot
WANG Lin-Jun; CAO Gang; TU Tao; LI Hai-Ou; ZHOU Cheng; HAO Xiao-Jie; GUO Guang-Can; GUO Guo-Ping
2011-01-01
We prepare an etched gate tunable quantum dot in single-layer graphene and present transport measurement in this system. We extract the information of the ground states and excited states of the graphene quantum dot, as denoted by the presence of characteristic Coulomb blockade diamond diagrams. The results demonstrate that the quantum dot in single-layer graphene bodes well in future quantum transport study and quantum computing applications.%@@ We prepare an etched gate tunable quantum dot in single-layer graphene and present transport measurement in this system.We extract the information of the ground states and excited states of the graphene quantum dot, as denoted by the presence of characteristic Coulomb blockade diamond diagrams.The results demonstrate that the quantum dot in single-layer graphene bodes well in future quantum transport study and quantum computing applications.
Reynisson, J.; Wilbrandt, R.; Brinck, V.
2002-01-01
of the long wavelength absorption band. A strong fluorescence is observed at 520 nm (tau(n) = 14.6 ns, phi(n) = 0.12 in deaerated acetonitrile). The fluorescence is quenched by 10 aromatic electron donors predominantly via a dynamic charge transfer mechanism, but ground state complexation is shown...
Structures of Annulenes and Model Annulene Systems in the Ground and Lowest Excited States
Pier Remigio Salvi
2010-11-01
Full Text Available The paper introduces general considerations on structural properties of aromatic, antiaromatic and non-aromatic conjugated systems in terms of potential energy along bond length alternation and distortion coordinates, taking as examples benzene, cyclobutadiene and cyclooctatetraene. Pentalene, formally derived from cyclooctatetraene by cross linking, is also considered as a typical antiaromatic system. The main interest is concerned with [n]annulenes and model [n]annulene molecular systems, n ranging from 10 to 18. The rich variety of conformational and configurational isomers and of dynamical processes among them is described. Specific attention is devoted to bridged [10]- and [14]annulenes in the ground and lowest excited states as well as to s-indacene and biphenylene. Experimental data obtained from vibrational and electronic spectroscopies are discussed and compared with ab initio calculation results. Finally, porphyrin, tetraoxaporphyrin dication and diprotonated porphyrin are presented as annulene structures adopting planar/non-planar geometries depending on the steric hindrance in the inner macrocycle ring. Radiative and non-radiative relaxation processes from excited state levels have been observed by means of time-resolved fluorescence and femtosecond transient absorption spectroscopy. A short account is also given of porphycene, the structural isomer of porphyrin, and of porphycene properties.
Effect of carrier relaxation lifetime on the performance of InAs/InP quantum-dash lasers
Khan, Mohammed Zahed Mustafa
2011-12-01
The effect of carrier relaxation process into the quantum dash (Qdash) ground state (GS) is examined theoretically by carrier-photon rate equation model incorporating the inhomogeneous broadening. Increase in the relaxation time and the inhomogeneous broadening degrades the threshold current density. Moreover, our results show that a relaxation time of less than 2 ps gives optimum laser performance. © 2011 IEEE.
Cui, Bingyu; Milkus, Rico; Zaccone, Alessio
2017-02-01
Amorphous solids or glasses are known to exhibit stretched-exponential decay over broad time intervals in several of their macroscopic observables: intermediate scattering function, dielectric relaxation modulus, time-dependent elastic modulus, etc. This behaviour is prominent especially near the glass transition. In this Letter we show, on the example of dielectric relaxation, that stretched-exponential relaxation is intimately related to the peculiar lattice dynamics of glasses. By reformulating the Lorentz model of dielectric matter in a more general form, we express the dielectric response as a function of the vibrational density of states (DOS) for a random assembly of spherical particles interacting harmonically with their nearest-neighbours. Surprisingly we find that near the glass transition for this system (which coincides with the Maxwell rigidity transition in this model), the dielectric relaxation is perfectly consistent with stretched-exponential behaviour with Kohlrausch exponents 0.56 stretched-exponential relaxation can be traced back to soft modes (boson-peak) in the DOS.
Chen, Sheng; Täuber, Uwe C.
2015-03-01
Spatially extended stochastic models for predator-prey competition and coexistence display complex, correlated spatio-temporal structures and are governed by remarkably large fluctuations. Both populations are characterized by damped erratic oscillations whose properties are governed by the reaction rates. Here, we specifically study a stochastic lattice Lotka-Volterra model by means of Monte Carlo simulations that impose spatial restrictions on the number of occupants per site. The system tends to relax into a quasi-stationary state, independent of the imposed initial conditions. We investigate the non-equilibrium relaxation between two such quasi-stationary states, following an instantaneous change of the predation rate. The ensuing relaxation times are measured via the peak width of the population density Fourier transforms. As expected, we find that the initial state only influences the oscillations for the duration of this relaxation time, implying that the system quickly loses any memory of the initial configuration. Research supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-FG02-09ER46613.
Mewes, Jan-Michael; Herbert, John M; Dreuw, Andreas
2017-01-04
Equilibrium and non-equilibrium formulations of the state-specific polarizable-continuum model (SS-PCM) are evaluated in combination with correlated ground- and excited-state densities provided by the algebraic-diagrammatic construction method (ADC) for the polarization propagator via the computationally efficient intermediate-state representation (ISR) formalism. Since the influence of the SS-PCM onto quantum-chemical method is naturally limited to the presence of the apparent surface charges in the one-electron Hamiltonian and hence fully contained in the polarized MOs, the herein presented solvent model can be combined with all implemented orders and variants of ADC. Employing ADC/SS-PCM, the symmetric, ionized dimers of neon, ethene and nitromethane are investigated. Their broken-symmetry wavefunctions exhibit a low-lying charge-transfer state that is symmetry-equivalent to the ground state. This curious though ultimately artificial feature is convenient as it allows for a direct comparison of ADC/SS-PCM for the CT state to the Møller-Plesset/PCM description of the ground state. The agreement down to 0.02 eV for a wide range of dielectric constants validates the ADC/SS-PCM approach. Eventually, the relaxed potential-energy surfaces of the ground and lowest excited states of 4-(N,N)-dimethylaminobenzonitrile in cyclohexane and acetonitrile are computed, and it is demonstrated that the ADC(2)/SS-PCM approach affords excellent agreement with experimental fluorescence data. Only at the ADC(3) level of theory, however, the experimentally observed solvent-dependent dual fluorescence can be explained.
Gamiz-Hernandez, Ana P; Magomedov, Artiom; Hummer, Gerhard; Kaila, Ville R I
2015-02-12
Proton-coupled electron transfer (PCET) processes are elementary chemical reactions involved in a broad range of radical and redox reactions. Elucidating fundamental PCET reaction mechanisms are thus of central importance for chemical and biochemical research. Here we use quantum chemical density functional theory (DFT), time-dependent density functional theory (TDDFT), and the algebraic diagrammatic-construction through second-order (ADC(2)) to study the mechanism, thermodynamic driving force effects, and reaction barriers of both ground state proton transfer (pT) and photoinduced proton-coupled electron transfer (PCET) between nitrosylated phenyl-phenol compounds and hydrogen-bonded t-butylamine as an external base. We show that the obtained reaction barriers for the ground state pT reactions depend linearly on the thermodynamic driving force, with a Brønsted slope of 1 or 0. Photoexcitation leads to a PCET reaction, for which we find that the excited state reaction barrier depends on the thermodynamic driving force with a Brønsted slope of 1/2. To support the mechanistic picture arising from the static potential energy surfaces, we perform additional molecular dynamics simulations on the excited state energy surface, in which we observe a spontaneous PCET between the donor and the acceptor groups. Our findings suggest that a Brønsted analysis may distinguish the ground state pT and excited state PCET processes.
Tovbin, Yu. K.
2017-08-01
The possibility of obtaining analytical estimates in a diffusion approximation of the times needed by nonequilibrium small bodies to relax to their equilibrium states based on knowledge of the mass transfer coefficient is considered. This coefficient is expressed as the product of the self-diffusion coefficient and the thermodynamic factor. A set of equations for the diffusion transport of mixture components is formulated, characteristic scales of the size of microheterogeneous phases are identified, and effective mass transfer coefficients are constructed for them. Allowing for the developed interface of coexisting and immiscible phases along with the porosity of solid phases is discussed. This approach can be applied to the diffusion equalization of concentrations of solid mixture components in many physicochemical systems: the mutual diffusion of components in multicomponent systems (alloys, semiconductors, solid mixtures of inert gases) and the mass transfer of an absorbed mobile component in the voids of a matrix consisting of slow components or a mixed composition of mobile and slow components (e.g., hydrogen in metals, oxygen in oxides, and the transfer of molecules through membranes of different natures, including polymeric).
State estimators for tracking sharply-maneuvering ground targets
Visina, Radu S.; Bar-Shalom, Yaakov; Willett, Peter
2017-05-01
This paper presents an algorithm, based on the Interacting Multiple Model Estimator, that can be used to track the state of kinematic point targets, moving in two dimensions, that are capable of making sharp heading maneuvers over short periods of time, such as certain ground vehicles moving in an open field. The targets are capable of up to 60 °/s turn rates, while polar measurements are received at 1 Hz. We introduce the Non-Zero Mean, White Noise Turn-Rate IMM (IMM-WNTR) that consists of 3 modes based on a White Noise Turn Rate (WNTR) kinematic model that contains additive, white, Gaussian turn rate process noises. Two of the modes are considered maneuvering modes, and they have opposite (left/right), non-zero mean turn rate input noise. The need for non-zero mean turn rate process noise is explained, and Monte Carlo simulations compare this novel design to the traditional (single-mode) White Noise Acceleration Kalman Filter (WNA KF) and the two-mode White Noise Acceleration/Nearly-Coordinated Turn Rate IMM (IMM-CT). Results show that the IMM-WNTR filter achieves better accuracy and real-time consistency between expected error and actual error as compared to the (single-mode) WNA KF and the IMM-CT in all simulated scenarios, making it a very accurate state estimator for targets with sharp coordinated turn capability in 2D.
Zero-Point Fluctuations in the Nuclear Born-Oppenheimer Ground State
Zettili, Nouredine
The small-amplitude oscillations of rigid nuclei around the equilibrium state are described by means of the nuclear Born-Oppenheimer (NBO) method. In this limit, the method is shown to give back the random phase approximation (RPA) equations of motion. The contribution of the zero-point fluctuations to the ground state are examined, and the NBO ground state energy derived is shown to be identical to the RPA ground state energy.
Nerkararyan, Khachatur V; Bozhevolnyi, Sergey I
2015-01-01
We investigate the relaxation dynamics of a quantum dipole emitter (QDE), e.g., a molecule or quantum dot, located near a metal nanoparticle (MNP) exhibiting a dipolar localized surface plasmon (LSP) resonance at the frequency of the QDE radiative transition. A generic three-level QDE, which is pumped with an external laser pulse and thereby brought into an optically active excited state, is considered to be weakly coupled to the resonant LSP described by a coherent state. It is shown that, under the condition of the QDE-MNP characteristic relaxation time being much shorter than that of the QDE in free space but much longer than the LSP lifetime, the QDE relaxation dynamics can be described analytically and feature, in general, non-exponential decay with complicated transient behaviour. The main physical consequence of this relaxation process is that the emission, being largely determined by the MNP, comes out with a substantial delay. It is also shown that energy dissipation in the QDE-MNP system is relatively weak with the probability of the photon emission being ∼0.75, a number which, rather surprisingly, does not explicitly depend on the metal absorption characteristics. A large number of QDE-MNP system parameters in our analytical description open new possibilities for controlling quantum emitter dynamics.
Fu, Riqiang; Li, Jun; Cui, Jingyu; Peng, Xinhua
2016-07-01
Numerous nuclear magnetic resonance (NMR) measurements of spin-lattice relaxation times (T1S) for dilute spins such as 13C have led to investigations of the motional dynamics of individual functional groups in solid materials. In this work, we revisit the Solomon equations and analyze how the heteronuclear cross relaxation between the dilute S (e.g. 13C) and abundant I (e.g. 1H) spins affects the measured T1S values in solid-state NMR in the absence of 1H saturation during the recovery time. It is found theoretically that at the beginning of the S spin magnetization recovery, the existence of non-equilibrium I magnetization introduces the heteronuclear cross relaxation effect onto the recovery of the S spin magnetization and confirmed experimentally that such a heteronuclear cross relaxation effect results in the recovery overshoot phenomena for the dilute spins when T1S is on the same order of T1H, leading to inaccurate measurements of the T1S values. Even when T1S is ten times larger than T1H, the heteronuclear cross relaxation effect on the measured T1S values is still noticeable. Furthermore, this cross relaxation effect on recovery trajectory of the S spins can be manipulated and even suppressed by preparing the initial I and S magnetization, so as to obtain the accurate T1S values. A sample of natural abundance L-isoleucine powder has been used to demonstrate the T1S measurements and their corresponding measured T1C values under various experimental conditions.
Schammé, Benjamin; Mignot, Mélanie; Couvrat, Nicolas; Tognetti, Vincent; Joubert, Laurent; Dupray, Valérie; Delbreilh, Laurent; Dargent, Eric; Coquerel, Gérard
2016-08-04
In this article, we conduct a comprehensive molecular relaxation study of amorphous Quinidine above and below the glass-transition temperature (Tg) through broadband dielectric relaxation spectroscopy (BDS) experiments and theoretical density functional theory (DFT) calculations, as one major issue with the amorphous state of pharmaceuticals is life expectancy. These techniques enabled us to determine what kind of molecular motions are responsible, or not, for the devitrification of Quinidine. Parameters describing the complex molecular dynamics of amorphous Quinidine, such as Tg, the width of the α relaxation (βKWW), the temperature dependence of α-relaxation times (τα), the fragility index (m), and the apparent activation energy of secondary γ relaxation (Ea-γ), were characterized. Above Tg (> 60 °C), a medium degree of nonexponentiality (βKWW = 0.5) was evidenced. An intermediate value of the fragility index (m = 86) enabled us to consider Quinidine as a glass former of medium fragility. Below Tg (origin coming from the rotation of the CH(OH)C9H14N end group. An excess wing observed in amorphous Quinidine was found to be an unresolved Johari-Goldstein relaxation. These studies were supplemented by sub-Tg experimental evaluations of the life expectancy of amorphous Quinidine by X-ray powder diffraction and differential scanning calorimetry. We show that the difference between Tg and the onset temperature for crystallization, Tc, which is 30 K, is sufficiently large to avoid recrystallization of amorphous Quinidine during 16 months of storage under ambient conditions.
Vibrational energy relaxation in liquid oxygen
Everitt, K. F.; Egorov, S. A.; Skinner, J. L.
1998-09-01
We consider theoretically the relaxation from the first excited vibrational state to the ground state of oxygen molecules in neat liquid oxygen. The relaxation rate constant is related in the usual way to the Fourier transform of a certain quantum mechanical force-force time-correlation function. A result from Egelstaff allows one instead to relate the rate constant (approximately) to the Fourier transform of a classical force-force time-correlation function. This Fourier transform is then evaluated approximately by calculating three equilibrium averages from a classical molecular dynamics simulation. Our results for the relaxation times (at two different temperatures) are within a factor of 5 of the experimental relaxation times, which are in the ms range.
Hara, Akito; Awano, Teruyoshi
2017-06-01
Ultrashallow thermal donors (USTDs), which consist of light element impurities such as carbon, hydrogen, and oxygen, have been found in Czochralski silicon (CZ Si) crystals. To the best of our knowledge, these are the shallowest hydrogen-like donors with negative central-cell corrections in Si. We observed the ground-state splitting of USTDs by far-infrared optical absorption at different temperatures. The upper ground-state levels are approximately 4 meV higher than the ground-state levels. This energy level splitting is also consistent with that obtained by thermal excitation from the ground state to the upper ground state. This is direct evidence that the wave function of the USTD ground state is made up of a linear combination of conduction band minimums.
Ground-state properties of neutron-rich Mg isotopes
Watanabe, Shin; Shimada, Mitsuhiro; Tagami, Shingo; Kimura, Masaaki; Takechi, Maya; Fukuda, Mitsunori; Nishimura, Daiki; Suzuki, Takeshi; Matsumoto, Takuma; Shimizu, Yoshifumi R; Yahiro, Masanobu
2014-01-01
We analyze recently-measured total reaction cross sections for 24-38Mg isotopes incident on 12C targets at 240 MeV/nucleon by using the folding model and antisymmetrized molecular dynamics(AMD). The folding model well reproduces the measured reaction cross sections, when the projectile densities are evaluated by the deformed Woods-Saxon (def-WS) model with AMD deformation. Matter radii of 24-38Mg are then deduced from the measured reaction cross sections by ?ne-tuning the parameters of the def-WS model. The deduced matter radii are largely enhanced by nuclear deformation. Fully-microscopic AMD calculations with no free parameter well reproduce the deduced matter radii for 24-36Mg, but still considerably underestimate them for 37,38Mg. The large matter radii suggest that 37,38Mg are candidates for deformed halo nucleus. AMD also reproduces other existing measured ground-state properties (spin-parity, total binding energy, and one-neutron separation energy) of Mg isotopes. Neutron-number (N) dependence of defor...
Local reversibility and entanglement structure of many-body ground states
Kuwahara, Tomotaka; Amico, Luigi; Vedral, Vlatko
2015-01-01
The low-temperature physics of quantum many-body systems is largely governed by the structure of their ground states. Minimizing the energy of local interactions, ground states often reflect strong properties of locality such as the area law for entanglement entropy and the exponential decay of correlations between spatially separated observables. In this letter we present a novel characterization of locality in quantum states, which we call `local reversibility'. It characterizes the type of operations that are needed to reverse the action of a general disturbance on the state. We prove that unique ground states of gapped local Hamiltonian are locally reversible. This way, we identify new fundamental features of many-body ground states, which cannot be derived from the aforementioned properties. We use local reversibility to distinguish between states enjoying microscopic and macroscopic quantum phenomena. To demonstrate the potential of our approach, we prove specific properties of ground states, which are ...
Ground state properties of a Bose-Einstein condensate confined in an anharmonic external potential
Wang Deng-Long; Yan Xiao-Hong; Tang Yi
2004-01-01
In light of the interference experiment of Bose-Einstein condensates, we present an anharmonic external potential model to study ground state properties of Bose-Einstein condensates. The ground state energy and the chemical potential have been analytically obtained, which are lower than those in harmonic trap. Additionally, it is found that the anharmonic strength of the external potential has an important effect on density and velocity distributions of the ground state for the Thomas-Fermi model.
Upper Bounds on the Degeneracy of the Ground State in Quantum Field Models
Asao Arai
2016-01-01
Full Text Available Axiomatic abstract formulations are presented to derive upper bounds on the degeneracy of the ground state in quantum field models including massless ones. In particular, given is a sufficient condition under which the degeneracy of the ground state of the perturbed Hamiltonian is less than or equal to the degeneracy of the ground state of the unperturbed one. Applications of the abstract theory to models in quantum field theory are outlined.
Exact many-electron ground states on diamond and triangle Hubbard chains
2008-01-01
We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (i) a rewriting of the Hamiltonian into positive semidefinite form, (ii) the construction of a many-electron ground state of this Hamiltonian, and (iii) the proof of the uniqueness of the ground state. This approach works in any dimension, requires no integrability of the model, and only demands sufficiently many microscopic parameters in the Hamiltonian which have to fu...
Vibrational relaxation of guest and host in mixed molecular crystals
Hill, Jeffrey R.; Chronister, Eric L.; Chang, Ta-Chau; Kim, Hackjin; Postlewaite, Jay C.; Dlott, Dana D.
1988-02-01
Vibrational relaxation (VR) of dilute impurity molecules (naphthalene, anthracene) in crystalline host matrices (durene, naphthalene) is studied with the ps photon echo technique. The results obtained by echoes on vibrations in the electronically excited state are compared to previous ps time delayed coherent Raman studies of ground state vibrations of the pure host matrix. The relaxation channels for guest and host, and the effects of molecular and crystal structure on VR rates are determined.
Lower bounds for the ground-state degeneracies of frustrated systems on fractal lattices
Curado; Nobre
2000-12-01
The total number of ground states for nearest-neighbor-interaction Ising systems with frustrations, defined on hierarchical lattices, is investigated. A simple method is presented, which allows one to factorize the ground-state degeneracy, at a given hierarchy level n, in terms of contributions due to all hierarchy levels. Such a method may yield the exact ground-state degeneracy of uniformly frustrated systems, whereas it works as an approximation for randomly frustrated models. In the latter cases, it is demonstrated that such an approximation yields lower-bound estimates for the ground-state degeneracies.
Ground-State Analysis for an Exactly Solvable Coupled-Spin Hamiltonian
Eduardo Mattei
2013-11-01
Full Text Available We introduce a Hamiltonian for two interacting su(2 spins. We use a mean-field analysis and exact Bethe ansatz results to investigate the ground-state properties of the system in the classical limit, defined as the limit of infinite spin (or highest weight. Complementary insights are provided through investigation of the energy gap, ground-state fidelity, and ground-state entanglement, which are numerically computed for particular parameter values. Despite the simplicity of the model, a rich array of ground-state features are uncovered. Finally, we discuss how this model may be seen as an analogue of the exactly solvable p+ip pairing Hamiltonian.
Ground state solutions for asymptotically periodic Schrodinger equations with critical growth
Hui Zhang
2013-10-01
Full Text Available Using the Nehari manifold and the concentration compactness principle, we study the existence of ground state solutions for asymptotically periodic Schrodinger equations with critical growth.
Spontaneous fission half-lives of heavy nuclei in ground state and in isomeric state
Ren, Zhongzhou; Xu, Chang
2005-09-01
We generalize the formulas of spontaneous fission half-lives of even-even nuclei in their ground state to both the case of odd nuclei and the case of fission isomers [Phys. Rev. C 71 (2005) 014309]. The spontaneous fission half-lives of odd- A nuclei and of odd-odd nuclei in the ground state are calculated by Swiatecki's formula, by its generalized form, and by a new formula where the blocking effect of unpaired nucleon on the half-lives has been taken into account with different mechanisms. By introducing a blocking factor or a generalized seniority in the formulas of the half-lives of even-even nuclei, we can reasonably reproduce the experimental fission half-lives of odd- A nuclei and of odd-odd nuclei with the same parameters used in ground state of even-even nuclei. For spontaneous fission of the isomers in transuranium nuclei the new formula can be simplified into a three-parameter formula and the isomeric half-lives can be well reproduced by the formula. The new formula of the isomeric half-lives is as good as Metag's formula of fission isomers. The half-lives of isomers from these formulas are very accurate and therefore these formulas can give reliable predictions for half-lives of new isomers of neighboring nuclei.
Derivation of novel human ground state naive pluripotent stem cells.
Gafni, Ohad; Weinberger, Leehee; Mansour, Abed AlFatah; Manor, Yair S; Chomsky, Elad; Ben-Yosef, Dalit; Kalma, Yael; Viukov, Sergey; Maza, Itay; Zviran, Asaf; Rais, Yoach; Shipony, Zohar; Mukamel, Zohar; Krupalnik, Vladislav; Zerbib, Mirie; Geula, Shay; Caspi, Inbal; Schneir, Dan; Shwartz, Tamar; Gilad, Shlomit; Amann-Zalcenstein, Daniela; Benjamin, Sima; Amit, Ido; Tanay, Amos; Massarwa, Rada; Novershtern, Noa; Hanna, Jacob H
2013-12-12
Mouse embryonic stem (ES) cells are isolated from the inner cell mass of blastocysts, and can be preserved in vitro in a naive inner-cell-mass-like configuration by providing exogenous stimulation with leukaemia inhibitory factor (LIF) and small molecule inhibition of ERK1/ERK2 and GSK3β signalling (termed 2i/LIF conditions). Hallmarks of naive pluripotency include driving Oct4 (also known as Pou5f1) transcription by its distal enhancer, retaining a pre-inactivation X chromosome state, and global reduction in DNA methylation and in H3K27me3 repressive chromatin mark deposition on developmental regulatory gene promoters. Upon withdrawal of 2i/LIF, naive mouse ES cells can drift towards a primed pluripotent state resembling that of the post-implantation epiblast. Although human ES cells share several molecular features with naive mouse ES cells, they also share a variety of epigenetic properties with primed murine epiblast stem cells (EpiSCs). These include predominant use of the proximal enhancer element to maintain OCT4 expression, pronounced tendency for X chromosome inactivation in most female human ES cells, increase in DNA methylation and prominent deposition of H3K27me3 and bivalent domain acquisition on lineage regulatory genes. The feasibility of establishing human ground state naive pluripotency in vitro with equivalent molecular and functional features to those characterized in mouse ES cells remains to be defined. Here we establish defined conditions that facilitate the derivation of genetically unmodified human naive pluripotent stem cells from already established primed human ES cells, from somatic cells through induced pluripotent stem (iPS) cell reprogramming or directly from blastocysts. The novel naive pluripotent cells validated herein retain molecular characteristics and functional properties that are highly similar to mouse naive ES cells, and distinct from conventional primed human pluripotent cells. This includes competence in the generation
E2 transitions between excited single-phonon states: Role of ground-state correlations
Kamerdzhiev, S. P. [National Research Centre Kurchatov Institute (Russian Federation); Voitenkov, D. A., E-mail: dvoytenkov@ippe.ru [Institute for Physics and Power Engineering (Russian Federation)
2016-11-15
The probabilities for E2 transitions between low-lying excited 3{sup −} and 5{sup −} single-phonon states in the {sup 208}Pb and {sup 132}Sn magic nuclei are estimated on the basis of the theory of finite Fermi systems. The approach used involves a new type of ground-state correlations, that which originates from integration of three (rather than two, as in the random-phase approximation) single-particle Green’s functions. These correlations are shown to make a significant contribution to the probabilities for the aforementioned transitions.
Decay of Metastable State with Account of Agglomeration and Relaxation Processes
Victor Kurasov
2016-01-01
Full Text Available Theoretical description of the metastable phase decay kinetics in the presence of specific connections between the embryos of small sizes has been given. The theory of the decay kinetics in the presence of relaxation processes is constructed in analytical manner. The m-mers nucleation is investigated and the global kinetics of decay is also constructed in this case analytically.
Analysis and Application of Distribution of Relaxation Times in Solid State Ionics
Boukamp, B.A.; Rolle, A.
2017-01-01
Three methods for obtaining a Distribution (Function) of Relaxation Times (DFRT) are compared, Fourier transform (FT), Tikhonov regularization (TR) and a multiple-(RQ) CNLS-fit. The FT method was written in the programming package ‘Borland Delphi’, for the Tikhonov regularization (TR) a freely avail
Ground State of a Two-Electron Quantum Dot with a Gaussian Confining Potential
XIE Wen-Fang
2006-01-01
We investigate the ground-state properties of a two-dimensional two-electron quantum dot with a Gaussian confining potential under the influence of perpendicular homogeneous magnetic field. Calculations are carried out by using the method of numerical diagonalization of Hamiltonian matrix within the effective-mass approximation. A ground-state behaviour (singlet→triplet state transitions) as a function of the strength of a magnetic field has been found. It is found that the dot radius R of the Gaussian potential is important for the ground-state transition and the feature of ground-state for the Gaussian potential quantum dot (QD), and the parabolic potential QDs are similar when R is larger. The larger the quantum dot radius, the smaller the magnetic field for the singlet-triplet transition of the ground-state of two interacting electrons in the Gaussian quantum dot.
Ground-state and excited-state structures of tungsten-benzylidyne complexes
Lovaasen, B. M.; Lockard, J. V.; Cohen, B. W.; Yang, S.; Zhang, X.; Simpson, C. K.; Chen, L. X.; Hopkins, M. D. (Chemical Sciences and Engineering Division); ( XSD); (The Univ. of Chicago)
2012-01-01
The molecular structure of the tungsten-benzylidyne complex trans-W({triple_bond}CPh)(dppe){sub 2}Cl (1; dppe = 1,2-bis(diphenylphosphino)ethane) in the singlet (d{sub xy}){sup 2} ground state and luminescent triplet (d{sub xy}){sup 1}({pi}*(WCPh)){sup 1} excited state (1*) has been studied using X-ray transient absorption spectroscopy, X-ray crystallography, and density functional theory (DFT) calculations. Molecular-orbital considerations suggest that the W-C and W-P bond lengths should increase in the excited state because of the reduction of the formal W-C bond order and decrease in W {yields} P {pi}-backbonding, respectively, between 1 and 1*. This latter conclusion is supported by comparisons among the W-P bond lengths obtained from the X-ray crystal structures of 1, (d{sub xy}){sup 1}-configured 1{sup +}, and (d{sub xy}){sup 2} [W(CPh)(dppe){sub 2}(NCMe)]{sup +} (2{sup +}). X-ray transient absorption spectroscopic measurements of the excited-state structure of 1* reveal that the W-C bond length is the same (within experimental error) as that determined by X-ray crystallography for the ground state 1, while the average W-P/W-Cl distance increases by 0.04 {angstrom} in the excited state. The small excited-state elongation of the W-C bond relative to the M-E distortions found for M({triple_bond}E)L{sub n} (E = O, N) compounds with analogous (d{sub xy}){sup 1}({pi}*(ME)){sup 1} excited states is due to the {pi} conjugation within the WCPh unit, which lessens the local W-C {pi}-antibonding character of the {pi}*(WCPh) lowest unoccupied molecular orbital (LUMO). These conclusions are supported by DFT calculations on 1 and 1*. The similar core bond distances of 1, 1{sup +}, and 1* indicates that the inner-sphere reorganization energy associated with ground- and excited-state electron-transfer reactions is small.
Amutio, Alberto; Martínez-Taboada, Cristina; Hermosilla, Daniel; Delgado, Luis Carlos
2015-01-01
Previous research on mindfulness has focused mainly on stress-related negative symptoms and short-term effects. In contrast, the present article focuses on the impact of a mindfulness-based stress reduction (MBSR) program on improving well-being (i.e. relaxation states and related positive emotions) in a longitudinal study for a period of one year. A randomized controlled trial in a sample of 42 physicians was used. The intervention group participated in an 8-week MBSR program, with an additional 10-month maintenance period and completed measures of mindfulness and relaxation at pre-intervention, post-intervention and after 10 months. Heart rate measures were also obtained. Significant improvements in favor of the experimental group compared with the control group on the levels of mindfulness and relaxation (including positive emotional states, such as at ease/peace, renewal, energy, optimism, happiness, acceptance, and even transcendence) were obtained after eight weeks. Remarkably, change magnitudes (effect size) significantly increased at the end of the maintenance period after a year, especially for mindfulness and positive energy. Additionally, heart rate significantly decreased for the intervention group and maintained a year after the beginning of the treatment. Results are relevant in terms of practical consequences for improving health and well-being in this population and also in terms of cost-efficiency.
Helmich-Paris, Benjamin; Hättig, Christof; van Wüllen, Christoph
2016-04-12
In most organic molecules, phosphorescence has its origin in transitions from triplet exited states to the singlet ground state, which are spin-forbidden in nonrelativistic quantum mechanics. A sufficiently accurate description of phosphorescence lifetimes for molecules that contain only light elements can be achieved by treating the spin-orbit coupling (SOC) with perturbation theory (PT). We present an efficient implementation of this approach for the approximate coupled cluster singles and doubles model CC2 in combination with the resolution-of-the-identity approximation for the electron repulsion integrals. The induced oscillator strengths and phosphorescence lifetimes from SOC-PT are computed within the response theory framework. In contrast to previous work, we employ an explicitly spin-coupled basis for singlet and triplet operators. Thereby, a spin-orbital treatment can be entirely avoided for closed-shell molecules. For compounds containing only light elements, the phosphorescence lifetimes obtained with SOC-PT-CC2 are in good agreement with those of exact two-component (X2C) CC2, whereas the calculations are roughly 12 times faster than with X2C. Phosphorescence lifetimes computed for two thioketones with the SOC-PT-CC2 approach agree very well with reference results from experiment and are similar to those obtained with multireference spin-orbit configuration interaction and with X2C-CC2. An application to phosphorescent emitters for metal-free organic light-emitting diodes (OLEDs) with almost 60 atoms and more than 1800 basis functions demonstrates how the approach extends the applicability of coupled cluster methods for studying phosphorescence. The results indicate that other decay channels like vibrational relaxation may become important in such systems if lifetimes are large.
Revised Iterative Solution of Ground State of Double-Well Potential
ZHAO Wei-Qin
2005-01-01
The revised new iterative method for solving the ground state of Schrodinger equation is deduced. Based on Green functions defined by quadratures along a single trajectory this iterative method is applied to solve the ground state of the double-well potential. The result is compared to the one based on the original iterative method. The limitation of the asymptotic expansion is also discussed.
Ground state solutions for nonlinear fractional Schrodinger equations involving critical growth
Hua Jin
2017-03-01
Full Text Available This article concerns the ground state solutions of nonlinear fractional Schrodinger equations involving critical growth. We obtain the existence of ground state solutions when the potential is not a constant and not radial. We do not use the Ambrosetti-Rabinowitz condition, or the monotonicity condition on the nonlinearity.
Ground state correlations and mean field using the exp(S) method
Heisenberg, J H; Heisenberg, Jochen H.; Mihaila, Bogdan
1999-01-01
This document gives a detailed account of the terms used in the computation of the ground state mean field and the ground state correlations. While the general approach to this description is given in a separate paper (nucl-th/9802029) we give here the explicite expressions used.
The study of magnetization of the spin systm in the ground state
Jiang Wei; Wang Xi-Kun; Zhao Qiang
2006-01-01
Within the framework of the effective-field theory with self-spin correlations and the differential operator technique,the ground state magnetizations of the biaxial crystal field spin system on the honeycomb lattices have been studied.The influences of the biaxial crystal field on the magnetization in the ground state have been investigated in detail.
Improved lower bounds on the ground-state entropy of the antiferromagnetic Potts model.
Chang, Shu-Chiuan; Shrock, Robert
2015-05-01
We present generalized methods for calculating lower bounds on the ground-state entropy per site, S(0), or equivalently, the ground-state degeneracy per site, W=e(S(0)/k(B)), of the antiferromagnetic Potts model. We use these methods to derive improved lower bounds on W for several lattices.
Parniak, Michał; Wasilewski, Wojciech
2015-01-01
We demonstrate an interface between light coupled to transition between excited states of rubidium and long-lived ground-state atomic coherence. In our proof-of-principle experiment a non-linear process of four-wave mixing in an open-loop configuration is used to achieve light emission proportional to independently prepared ground-state atomic coherence. We demonstrate strong correlations between Raman light heralding generation of ground-state coherence and the new four-wave mixing signal. Dependance of the efficiency of the process on laser detunings is studied.
The relaxation of initial condition in systems with infinitely many absorbing states
Ódor, G; Dos Santos, M A; Marques, M C; Odor, Geza
1998-01-01
We have investigated the effect of the initial condition on the spreading exponents of the one-dimensional pair contact process (PCP) and threshold transfer process (TTP).The non-order field was found to exhibit critical fluctuations, relaxing to its natural value with the same power-law as the order parameter field. We argue that this slow relaxation, which was not taken into account in earlier studies of these models, is responsible for the continuously changing survival probability exponent. High precision numerical simulations show evidence of a(slight) dependence of the location of the transition point on the initial concentration, in the case of PCP. The damage spreading (DS) point and the spreading exponents coincide with those of the ordinary critical point in both cases.
Huang, Siyao; Huang, Hsiao-Ying Shadow
2015-10-01
Heart valve leaflet collagen turnover and remodeling are innate to physiological homeostasis; valvular interstitial cells routinely catabolize damaged collagen and affect repair. Moreover, evidence indicates that leaflets can adapt to altered physiological (e.g. pregnancy) and pathological (e.g. hypertension) mechanical load states, tuning collagen structure and composition to changes in pressure and flow. However, while valvular interstitial cell-secreted matrix metalloproteinases are considered the primary effectors of collagen catabolism, the mechanisms by which damaged collagen fibers are selectively degraded remain unclear. Growing evidence suggests that the collagen fiber strain state plays a key role, with the strain-dependent configuration of the collagen molecules either masking or presenting proteolytic sites, thereby protecting or accelerating collagen proteolysis. In this study, the effects of equibiaxial strain state on collagen catabolism were investigated in porcine aortic valve and pulmonary valve tissues. Bacterial collagenase (0.2 and 0.5 mg/mL) was utilized to simulate endogenous matrix metalloproteinases, and biaxial stress relaxation and biochemical collagen concentration served as functional and compositional measures of collagen catabolism, respectively. At a collagenase concentration of 0.5 mg/mL, increasing the equibiaxial strain imposed during stress relaxation (0%, 37.5%, and 50%) yielded significantly lower median collagen concentrations in the aortic valve (p = 0.0231) and pulmonary valve (p = 0.0183), suggesting that relatively large strain magnitudes may enhance collagen catabolism. Collagen concentration decreases were paralleled by trends of accelerated normalized stress relaxation rate with equibiaxial strain in aortic valve tissues. Collectively, these in vitro results indicate that biaxial strain state is capable of affecting the susceptibility of valvular collagens to catabolism, providing a basis for further investigation of
Stevenson, I C; Chen, Y P; Elliott, D S
2016-01-01
We report a newly observed photoassociation resonance in $^7$Li-$^{85}$Rb, a mixed $2(1) - 4(1)$ excited state, that spontaneously decays to the rovibronic ground state. This resonance between ultracold Li and Rb is the strongest ground state molecule-forming photoassociation line observed in LiRb, and forms deeply bound $X \\: ^1\\Sigma^+$ molecules in large numbers. The production rate of the $v=0 \\ J=0$ rovibrational ground state is $\\sim 1.5 \\times 10^{4}$ molecules/s.
Parusel, A. B.; Pohorille, A.
2001-01-01
The electronic ground and first excited states of retinal and its Schiff base are optimized for the first time using the semiempirical AM1 Hamiltonian. The barrier for rotation about the C(11)-C(12) double bond is characterized by variation of both the twist angle delta(C(10)-C(11)-C(12)-C(13)) and the bond length d(C(11)-C(12)). The potential energy surface is obtained by varying these two parameters. The calculated ground state rotational barrier is equal to 15.6 kcal/mol for retinal and 20.5 kcal/mol for its Schiff base. The all-trans conformation is more stable by 3.7 kcal/mol than the 11-cis geometry. For the first excited state, S(1,) the 90 degrees twisted geometry represents a saddle point for retinal with the rotational barrier of 14.6 kcal/mol. In contrast, this conformation is an energy minimum for the Schiff base. It can be easily reached at room temperature from the planar minima since it is separated from them by a barrier of only 0.6 kcal/mol. The 90 degrees minimum conformation is more stable than the all-trans by 8.6 kcal/mol. We are thus able to present a reaction path on the S(1) surface of the retinal Schiff base with an almost barrier-less geometrical relaxation into a twisted minimum geometry, as observed experimentally. The character of the ground and first excited singlet states underscores the need for the inclusion of double excitations in the calculations.
The significant role of covalency in determining the ground state of cobalt phthalocyanines molecule
Jing Zhou
2016-03-01
Full Text Available To shed some light on the metal 3d ground state configuration of cobalt phthalocyanines system, so far in debate, we present an investigation by X-ray absorption spectroscopy (XAS at Co L2,3 edge and theoretical calculation. The density functional theory calculations reveal highly anisotropic covalent bond between central cobalt ion and nitrogen ligands, with the dominant σ donor accompanied by weak π-back acceptor interaction. Our combined experimental and theoretical study on the Co-L2,3 XAS spectra demonstrate a robust ground state of 2A1g symmetry that is built from 73% 3d7 character and 27% 3 d 8 L ¯ ( L ¯ denotes a ligand hole components, as the first excited-state with 2Eg symmetry lies about 158 meV higher in energy. The effect of anisotropic and isotropic covalency on the ground state was also calculated and the results indicate that the ground state with 2A1g symmetry is robust in a large range of anisotropic covalent strength while a transition of ground state from 2A1g to 2Eg configuration when isotropic covalent strength increases to a certain extent. Here, we address a significant anisotropic covalent effect of short Co(II-N bond on the ground state and suggest that it should be taken into account in determining the ground state of analogous cobalt complexes.
Ground-state characterizations of systems predicted to exhibit L11 or L13 crystal structures
Nelson, Lance J.; Hart, Gus L. W.; Curtarolo, Stefano
2012-02-01
Despite their geometric simplicity, the crystal structures L11 (CuPt) and L13 (CdPt3) do not appear as ground states experimentally, except in Cu-Pt. We investigate the possibility that these phases are ground states in other binary intermetallic systems, but overlooked experimentally. Via the synergy between high-throughput and cluster-expansion computational methods, we conduct a thorough search for systems that may exhibit these phases and calculate order-disorder transition temperatures when they are predicted. High-throughput calculations predict L11 ground states in the systems Ag-Pd, Ag-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt, and L13 ground states in the systems Cd-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt. Cluster expansions confirm the appearance of these ground states in some cases. In the other cases, cluster expansion predicts unsuspected derivative superstructures as ground states. The order-disorder transition temperatures for all L11/L13 ground states were found to be sufficiently high that their physical manifestation may be possible.
Exact spin-cluster ground states in a mixed diamond chain
Takano, Ken'Ichi; Suzuki, Hidenori; Hida, Kazuo
2009-09-01
The mixed diamond chain is a frustrated Heisenberg chain composed of successive diamond-shaped units with two kinds of spins of magnitudes S and S/2 ( S : integer). Ratio λ of two exchange parameters controls the strength of frustration. With varying λ , the Haldane state and several spin-cluster states appear as the ground state. A spin-cluster state is a tensor product of exact local eigenstates of cluster spins. We prove that a spin-cluster state is the ground state in a finite interval of λ . For S=1 , we numerically determine the total phase diagram consisting of five phases.
Santhosh, K.P., E-mail: drkpsanthosh@gmail.co [School of Pure and Applied Physics, Kannur University, Payyanur Campus, Payyanur 670 327 (India); Sahadevan, Sabina; Joseph, Jayesh George [School of Pure and Applied Physics, Kannur University, Payyanur Campus, Payyanur 670 327 (India)
2011-01-15
Alpha half lives, branching ratios and hindrance factors of even-even nuclei in the range 78{<=}Z{<=}102 from ground state to ground state and ground state to excited states of daughter nuclei are computed using the Coulomb and proximity potential model for deformed nuclei (CPPMDN). The computed half life values and branching ratios are compared with experimental data and they are in good agreement. The standard deviation of half life and branching ratio are 0.79 and 0.94 respectively. It is found that the standard deviation of branching ratio for the ground state to ground state transition is only 0.25 and it increases as we move to the higher excited states which are due to the effect of nuclear structure. It is evident from the study that our ground state decay model is apt for describing not only the ground state to ground state decay but also decay to excited state.
Zolotovskii, I O; Korobko, D A; Okhotnikov, O G [Ulyanovsk State University, Ulyanovsk (Russian Federation); Gumenyuk, R V [Optoelectronics Research Center, Tampere University of Technology, Tampere (Finland)
2015-01-31
A numerical model of a soliton fibre laser with a semiconductor saturable absorber mirror (SESAM), characterised by the complex dynamics of absorption relaxation, is considered. It is shown that stationary bound states of pulses can be formed in this laser as a result of their interaction via the dispersion-wave field. The stability of stationary bound states of several pulses is analysed. It is shown that an increase in the number of pulses in a stationary bound state leads eventually to its decay and formation of a random bunch. It is found that the bunch stability is caused by the manifestation of nonlinear self-phase modulation, which attracts pulses to the bunch centre. The simulation results are in qualitative agreement with experimental data. (nonlinear optical phenomena)
A remark on ground state of boundary Izergin-Korepin model
Kojima, Takeo
2011-01-01
We study the ground state of the boundary Izergin-Korepin model. The boundary Izergin-Korepin model is defined by so-called $R$-matrix and $K$-matrix for $U_q(A_2^{(2)})$ which satisfy Yang-Baxter equation and boundary Yang-Baxter equation respectively. The ground state associated with identity $K$-matrix $K(z)=id$ was constructed in earlier study [Yang and Zhang, Nucl.Phys.B596,495-(2001)]. We construct the free field realization of the ground state associated with nontrivial diagonal $K$-matrix.
Characterization of ground state entanglement by single-qubit operations and excitation energies
Giampaolo, S M; Illuminati, F; Verrucchi, P; Giampaolo, Salvatore M.; Illuminati, Fabrizio; Siena, Silvio De; Verrucchi, Paola
2006-01-01
We consider single-qubit unitary operations and study the associated excitation energies above the ground state of interacting quantum spins. We prove that there exists a unique operation such that the vanishing of the corresponding excitation energy determines a necessary and sufficient condition for the separability of the ground state. We show that the energy difference associated to factorization exhibits a monotonic behavior with the one-tangle and the entropy of entanglement, including non analiticity at quantum critical points. The single-qubit excitation energy thus provides an independent, directly observable characterization of ground state entanglement, and a simple relation connecting two universal physical resources, energy and nonlocal quantum correlations.
Efficient sympathetic motional ground-state cooling of a molecular ion
Wan, Yong; Wolf, Fabian; Schmidt, Piet O
2015-01-01
Cold molecular ions are promising candidates in various fields ranging from precision spectroscopy and test of fundamental physics to ultra-cold chemistry. Control of internal and external degrees of freedom is a prerequisite for many of these applications. Motional ground state cooling represents the starting point for quantum logic-assisted internal state preparation, detection, and spectroscopy protocols. Robust and fast cooling is crucial to maximize the fraction of time available for the actual experiment. We optimize the cooling rate of ground state cooling schemes for single $^{25}\\mathrm{Mg}^{+}$ ions and sympathetic ground state cooling of $^{24}\\mathrm{MgH}^{+}$. In particular, we show that robust cooling is achieved by combining pulsed Raman sideband cooling with continuous quench cooling. Furthermore, we experimentally demonstrate an efficient strategy for ground state cooling outside the Lamb-Dicke regime.
Ground-state energies of the nonlinear sigma model and the Heisenberg spin chains
Zhang, Shoucheng; Schulz, H. J.; Ziman, Timothy
1989-01-01
A theorem on the O(3) nonlinear sigma model with the topological theta term is proved, which states that the ground-state energy at theta = pi is always higher than the ground-state energy at theta = 0, for the same value of the coupling constant g. Provided that the nonlinear sigma model gives the correct description for the Heisenberg spin chains in the large-s limit, this theorem makes a definite prediction relating the ground-state energies of the half-integer and the integer spin chains. The ground-state energies obtained from the exact Bethe ansatz solution for the spin-1/2 chain and the numerical diagonalization on the spin-1, spin-3/2, and spin-2 chains support this prediction.
Stewart, F.F.; Peterson, E.S. [Idaho National Engineering Lab., Idaho Falls, ID (United States); Stebbins, J.F. [Stanford Univ., CA (United States)] [and others
1995-02-01
Lithium aluminate is one of the materials being considered for fusion reactor blankets. When preparing the ceramic, it is important to be able to monitor the microstructures since it is a controlling factor in the rate of tritium release from the blanket. Nuclear magnetic resonance spectroscopy (NMR) has been shown to be a useful tool for the nondestructive analysis of ceramics. Studies detailed in this paper include spectral acquisition, assignment, spin-lattice relaxation time measurements, temperature effects, their correlation to structure, and material purity. The ceramic of interest was lithium aluminate, LiAl{sub 5}O{sub 8}. This material was studied by observation of the NMR active nuclei {sup 6}Li, {sup 7}Li, and {sup 27}Al. For these nuclei, spin-lattice relaxation times (T{sub 1}) were measured and were found to vary considerably, correlating to the presence of paramagnetic impurities within the crystalline lattice. Previous research has shown that the coordination about the aluminum nucleus can be determined using {sup 27}Al NMR spectroscopy. Aluminum-27 NMR spectroscopy was successfully applied, and it provided valuable insight into composition of the ceramic. 20 refs., 4 figs., 3 tabs.
Ground and Excited States of Bipolarons in Two and Three Dimensions
RUAN Yong-Hong; CHEN Qing-Hu
2007-01-01
The properties of large bipolarons in two and three dimensions are investigated by averaging over the relative wavefunction of the two electrons and using the Lee-Low-Pines-Huybrechts variational method. The groundstate (GS) and excited-state energies of the Fr(o)hlich bipolaron for the whole range of electron-phonon coupling constants can be obtained. The energies of the first relaxed excited state (RES) and Franck-Condon (FC) excited state of the bipolaron are also calculated. It is found that the first RES energy is lower than the FC state energy. The comparison of our GS and RES energies with those in literature is also given.
Towards {sup 6}Li-{sup 40}K ground state molecules
Brachmann, Johannes Felix Simon
2013-02-08
The production of a quantum gas with strong long - range dipolar interactions is a major scientific goal in the research field of ultracold gases. In their ro - vibrational ground state Li-K dimers possess a large permanent dipole moment, which could possibly be exploited for the realization of such a quantum gas. A production of these molecules can be achieved by the association of Li and K at a Feshbach resonance, followed by a coherent state transfer. In this thesis, detailed theoretical an experimental preparations to achieve state transfer by means of Stimulated Raman Adiabatic Passage (STIRAP) are described. The theoretical preparations focus on the selection of an electronically excited molecular state that is suitable for STIRAP transfer. In this context, molecular transition dipole moments for both transitions involved in STIRAP transfer are predicted for the first time. This is achieved by the calculation of Franck-Condon factors and a determination of the state in which the {sup 6}Li-{sup 40}K Feshbach molecules are produced. The calculations show that state transfer by use of a single STIRAP sequence is experimentally very well feasible. Further, the optical wavelengths that are needed to address the selected states are calculated. The high accuracy of the data will allow to carry out the molecular spectroscopy in a fast and efficient manner. Further, only a comparatively narrow wavelength tuneability of the spectroscopy lasers is needed. The most suitable Feshbach resonance for the production of {sup 6}Li-{sup 40}K molecules at experimentally manageable magnetic field strengths is occurring at 155 G. Experimentally, this resonance is investigated by means of cross-dimensional relaxation. The application of the technique at various magnetic field strengths in the vicinity of the 155 G Feshbach resonance allows a determination of the resonance position and width with so far unreached precision. This reveals the production of molecules on the atomic side
Relaxation of two coupled quantum oscillators to quasi-equilibrium states based on path integrals
Dorofeyev, Illarion
2013-01-01
The paper addresses the problem of relaxation of open quantum systems. Using the path integral methods we found an analytical expression for time-dependent density matrix of two coupled quantum oscillators interacting with different baths of oscillators. The expression for density matrix was found in the linear regime with respect to the coupling constant between selected oscillators. Time-dependent spatial variances and covariance were investigated analytically and numerically. It was shown that asymptotic variances in the long-time limit are always in accordance with the fluctuation dissipation theorem despite on their initial values. In the weak coupling approach there is good reason to believe that subsystems asymptotically in equilibrium at their own temperatures even despite of the arbitrary difference in temperatures within the whole system.
A Rigorous Investigation on the Ground State of the Penson-Kolb Model
YANG Kai-Hua; TIAN Guang-Shan; HAN Ru-Qi
2003-01-01
By using either numerical calculations or analytical methods, such as the bosonization technique, the ground state of the Penson-Kolb model has been previously studied by several groups. Some physicists argued that, as far as the existence of superconductivity in this model is concerned, it is canonically equivalent to the negative-U Hubbard model.However, others did not agree. In the present paper, we shall investigate this model by an independent and rigorous approach. We show that the ground state of the Penson-Kolb model is nondegenerate and has a nonvanishing overlap with the ground state of the negative-U Hubbard model. Furthermore, we also show that the ground states of both the models have the same good quantum numbers and may have superconducting long-range order at the same momentum q ＝ 0. Our results support the equivalence between these models.
Bott periodicity for Z2 symmetric ground states of gapped free-fermion systems
Kennedy, Ricardo
2014-01-01
Building on the symmetry classification of disordered fermions, we give a proof of the proposal by Kitaev, and others, for a "Bott clock" topological classification of free-fermion ground states of gapped systems with symmetries. Our approach differs from previous ones in that (i) we work in the standard framework of Hermitian quantum mechanics over the complex numbers, (ii) we directly formulate a mathematical model for ground states rather than spectrally flattened Hamiltonians, and (iii) we use homotopy-theoretic tools rather than K-theory. Key to our proof is a natural transformation that squares to the standard Bott map and relates the ground state of a d-dimensional system in symmetry class s to the ground state of a (d+1)-dimensional system in symmetry class s+1. This relation gives a new vantage point on topological insulators and superconductors.
Trajectory approach to the Schrödinger–Langevin equation with linear dissipation for ground states
Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw
2015-11-15
The Schrödinger–Langevin equation with linear dissipation is integrated by propagating an ensemble of Bohmian trajectories for the ground state of quantum systems. Substituting the wave function expressed in terms of the complex action into the Schrödinger–Langevin equation yields the complex quantum Hamilton–Jacobi equation with linear dissipation. We transform this equation into the arbitrary Lagrangian–Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation is simultaneously integrated with the trajectory guidance equation. Then, the computational method is applied to the harmonic oscillator, the double well potential, and the ground vibrational state of methyl iodide. The excellent agreement between the computational and the exact results for the ground state energies and wave functions shows that this study provides a synthetic trajectory approach to the ground state of quantum systems.
Exact ground-state phase diagrams for the spin-3/2 Blume Emery Griffiths model
Canko, Osman; Deviren, Bayram; Keskin, Mustafa
2008-05-01
We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and Jnon-uniform phases. We have also constructed the exact ground-state phase diagrams of the model on the triangular lattice and found 20 and 59 fundamental phase diagrams for J>0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found.
Vacuum polarization screening corrections to the ground state energy of two-electron ions
Artemiev, A N; Yerokhin, V A
1997-01-01
Vacuum polarization screening corrections to the ground state energy of two-electron ions are calculated in the range $Z=20-100$. The calculations are carried out for a finite nucleus charge distribution.
Precision study of ground state capture in the 14N(p,gamma)15O reaction
Marta, M; Gyurky, Gy; Bemmerer, D; Broggini, C; Caciolli, A; Corvisiero, P; Costantini, H; Elekes, Z; Fülöp, Z; Gervino, G; Guglielmetti, A; Gustavino, C; Imbriani, G; Junker, M; Kunz, R; Lemut, A; Limata, B; Mazzocchi, C; Menegazzo, R; Prati, P; Roca, V; Rolfs, C; Romano, M; Alvarez, C Rossi; Somorjai, E; Straniero, O; Strieder, F; Terrasi, F; Trautvetter, H P; Vomiero, A
2008-01-01
The rate of the hydrogen-burning carbon-nitrogen-oxygen (CNO) cycle is controlled by the slowest process, 14N(p,gamma)15O, which proceeds by capture to the ground and several excited states in 15O. Previous extrapolations for the ground state contribution disagreed by a factor 2, corresponding to 15% uncertainty in the total astrophysical S-factor. At the Laboratory for Underground Nuclear Astrophysics (LUNA) 400 kV accelerator placed deep underground in the Gran Sasso facility in Italy, a new experiment on ground state capture has been carried out at 317.8, 334.4, and 353.3 keV center-of-mass energy. Systematic corrections have been reduced considerably with respect to previous studies by using a Clover detector and by adopting a relative analysis. The previous discrepancy has been resolved, and ground state capture no longer dominates the uncertainty of the total S-factor.
Ogura, Hiroshi; Evans, John P.; Peng, Dungeng; Satterlee, James D.; de Montellano, Paul R. Ortiz; Mar, Gerd N. La
2009-01-01
The active site electronic structure of the azide complex of substrate-bound human heme oxygenase-1, (hHO) has been investigated by 1H NMR spectroscopy to shed light on the orbital/spin ground state as an indicator of the unique distal pocket environment of the enzyme. 2D 1H NMR assignments of the substrate and substrate-contact residue signals reveal a pattern of substrate methyl contact shifts, that places the lone iron π-spin in the dxz orbital, rather than the dyz orbital found in the cyanide complex. Comparison of iron spin relaxivity, magnetic anisotropy and magnetic susceptibilities argues for a low-spin, (dxy)2(dyz,dxz)3, ground state in both azide and cyanide complexes. The switch from singly-occupied dyz for the cyanide to dxz for the azide complex of hHO is shown to be consistent with the orbital hole determined by the azide π-plane in the latter complex, which is ∼90° in-plane rotated from that of the imidazole π-plane. The induction of the altered orbital ground state in the azide relative to the cyanide hHO complex, as well as the mean low-field bias of methyl hyperfine shifts and their paramagnetic relaxivity relative to those in globins, indicate that azide exerts a stronger ligand field in hHO than in the globins, or that the distal H-bonding to azide is weaker in hHO than in globins. The Asp140 → Ala hHO mutant that abolishes activity retains the unusual WT azide complex spin/orbital ground state. The relevance of our findings for other HO complexes and the HO mechanism is discussed. PMID:19243105
Ogura, Hiroshi; Evans, John P; Peng, Dungeng; Satterlee, James D; Ortiz de Montellano, Paul R; La Mar, Gerd N
2009-04-14
The active site electronic structure of the azide complex of substrate-bound human heme oxygenase 1 (hHO) has been investigated by (1)H NMR spectroscopy to shed light on the orbital/spin ground state as an indicator of the unique distal pocket environment of the enzyme. Two-dimensional (1)H NMR assignments of the substrate and substrate-contact residue signals reveal a pattern of substrate methyl contact shifts that places the lone iron pi-spin in the d(xz) orbital, rather than the d(yz) orbital found in the cyanide complex. Comparison of iron spin relaxivity, magnetic anisotropy, and magnetic susceptibilities argues for a low-spin, (d(xy))(2)(d(yz),d(xz))(3), ground state in both azide and cyanide complexes. The switch from singly occupied d(yz) for the cyanide to d(xz) for the azide complex of hHO is shown to be consistent with the orbital hole determined by the azide pi-plane in the latter complex, which is approximately 90 degrees in-plane rotated from that of the imidazole pi-plane. The induction of the altered orbital ground state in the azide relative to the cyanide hHO complex, as well as the mean low-field bias of methyl hyperfine shifts and their paramagnetic relaxivity relative to those in globins, indicates that azide exerts a stronger ligand field in hHO than in the globins, or that the distal H-bonding to azide is weaker in hHO than in globins. The Asp140 --> Ala hHO mutant that abolishes activity retains the unusual WT azide complex spin/orbital ground state. The relevance of our findings for other HO complexes and the HO mechanism is discussed.
Ground-state entanglement in a three-spin transverse Ising model with energy current
Zhang Yong; Liu Dan; Long Gui-Lu
2007-01-01
The ground-state entanglement associated with a three-spin transverse Ising model is studied. By introducing an energy current into the system, a quantum phase transition to energy-current phase may be presented with the variation of external magnetic field; and the ground-state entanglement varies suddenly at the critical point of quantum phase transition. In our model, the introduction of energy current makes the entanglement between any two qubits become maximally robust.
Expectation values of single-particle operators in the random phase approximation ground state.
Kosov, D S
2017-02-07
We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived a practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.
Ground-State Density Profiles of One-Dimensional Bose Gases with Anisotropic Transversal Confinement
HAO Ya-Jiang
2011-01-01
We investigate the ground-state density distributions of interacting one-dimensional Bose gases with anisotropic transversal confinement.Combining the exact ground state energy density of homogeneous bose gases with local density approximation,we determine the density distribution in each interacting regime for different anisotropic parameters.It is shown that the transversal anisotropic parameter changes the density distribution obviously,and the observed density profiles on each orientation exhibit a difference of a factor.
Hyperfine splitting of the dressed hydrogen atom ground state in non-relativistic QED
Amour, L
2010-01-01
We consider a spin-1/2 electron and a spin-1/2 nucleus interacting with the quantized electromagnetic field in the standard model of non-relativistic QED. For a fixed total momentum sufficiently small, we study the multiplicity of the ground state of the reduced Hamiltonian. We prove that the coupling between the spins of the charged particles and the electromagnetic field splits the degeneracy of the ground state.
Hyperfine splitting in non-relativistic QED: uniqueness of the dressed hydrogen atom ground state
Amour, Laurent
2011-01-01
We consider a free hydrogen atom composed of a spin-1/2 nucleus and a spin-1/2 electron in the standard model of non-relativistic QED. We study the Pauli-Fierz Hamiltonian associated with this system at a fixed total momentum. For small enough values of the fine-structure constant, we prove that the ground state is unique. This result reflects the hyperfine structure of the hydrogen atom ground state.
Universal Wave Function Overlap and Universal Topological Data from Generic Gapped Ground States
2014-01-01
We propose a way -- universal wave function overlap -- to extract universal topological data from generic ground states of gapped systems in any dimensions. Those extracted topological data should fully characterize the topological orders with gapped or gapless boundary. For non-chiral topological orders in 2+1D, this universal topological data consist of two matrices, $S$ and $T$, which generate a projective representation of $SL(2,\\mathbb Z)$ on the degenerate ground state Hilbert space on ...
WU Feng; HE Pei; CHEN Zu-Yao; JIANG Wan-Quan
2000-01-01
The effect of the shape of suspension particle in electrorheological (ER) fluid on the ground state structure of ER solid is discussed. The results of computation show that the ground state structure will change with the shape of suspension particle. This phenomenon is a kind of phase transitions that takes the shape factors of suspension particle as tuning parameters. The variation-value of interaction energy of the lattice structure of ER solid with the shape factors of suspension particle is sometimes noticeable.
Expectation values of single-particle operators in the random phase approximation ground state
Kosov, D. S.
2017-02-01
We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived a practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.
Patterns of the ground states in the presence of random interactions: nucleon systems
Zhao, Y M; Shimizu, N; Ogawa, K; Yoshinaga, N; Scholten, O
2004-01-01
We present our results on properties of ground states for nucleonic systems in the presence of random two-body interactions. In particular we present probability distributions for parity, seniority, spectroscopic (i.e., in the laboratory framework) quadrupole moments and $\\alpha$ clustering in the ground states. We find that the probability distribution for the parity of the ground states obtained by a two-body random ensemble simulates that of realistic nuclei: positive parity is dominant in the ground states of even-even nuclei while for odd-odd nuclei and odd-mass nuclei we obtain with almost equal probability ground states with positive and negative parity. In addition we find that for the ground states, assuming pure random interactions, low seniority is not favored, no dominance of positive values of spectroscopic quadrupole deformation, and no sign of $\\alpha$-cluster correlations, all in sharp contrast to realistic nuclei. Considering a mixture of a random and a realistic interaction, we observe a sec...
Ground-State Phases of Anisotropic Mixed Diamond Chains with Spins 1 and 1/2
Hida, Kazuo
2014-11-01
The ground-state phases of anisotropic mixed diamond chains with spins 1 and 1/2 are investigated. Both single-site and exchange anisotropies are considered. We find the phases consisting of an array of uncorrelated spin-1 clusters separated by singlet dimers. Except in the simplest case where the cluster consists of a single S = 1 spin, this type of ground state breaks the translational symmetry spontaneously. Although the mechanism leading to this type of ground state is the same as that in the isotropic case, it is nonmagnetic or paramagnetic depending on the competition between two types of anisotropy. We also find the Néel, period-doubled Néel, Haldane, and large-D phases, where the ground state is a single spin cluster of infinite size equivalent to the spin-1 Heisenberg chain with alternating anisotropies. The ground-state phase diagrams are determined for typical sets of parameters by numerical analysis. In various limiting cases, the ground-state phase diagrams are determined analytically. The low-temperature behaviors of magnetic susceptibility and entropy are investigated to distinguish each phase by observable quantities. The relationship of the present model with the anisotropic rung-alternating ladder with spin-1/2 is also discussed.
Alpha decay of {sup 184-224}Bi isotopes from the ground state and isomeric state
Santhosh, K.P.; Priyanka, B. [Kannur University, School of Pure and Applied Physics, Kerala (India)
2013-12-15
The {alpha} -decay half-lives for the favored and unfavored transitions of the isotopes of Bi (Z = 83) nuclei in the region 184 {<=}A {<=} 224, from both the ground state (g.s.) and the isomeric state (i.s.) have been studied systematically within the Coulomb and proximity potential model (CPPM). The half-lives have been evaluated using the experimental Q-values. The computed half-lives are compared with the experimental data and they are in good agreement. We have modified the assault frequency and redetermined the half-lives and they show a better agreement with the experimental value. The standard deviation of the logarithm of the half-life with the former assault frequency is found to be 1.234 and with the modified assault frequency, it is found to be 0.935. This reveals that the CPPM, with the modified deformation-dependent assault frequency is more apt for the alpha-decay studies. Using our model we could also demonstrate the influence of the N = 126, neutron shell closure in both parent and daughter nuclei on the alpha-decay half-lives. (orig.)
Suo, Bingbing; Han, Huixian
2014-01-01
We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest states for four spin-orbit components 1/2, 3/2, 5/2, and 7/2 are calculated intensively to clarify the ground state of IrO. Our calculation suggests that the ground state is of 1/2 spin-orbit component, which is highly mixed with $^4\\Sigma^-$ and $^2\\Pi$ states in $\\Lambda-S$ notation. The two low-lying states of the 5/2 and 7/2 spin-orbit components are nearly degenerate with the ground state and locate only 234 and 260 cm$^{-1}$ above, respectively. The equilibrium bond length 1.712 \\AA \\ and harmonic vibrational frequency 903 cm$^{-1}$ of the 5/2 spin-orbit component are close to the experimental measurement of 1.724 \\AA \\ and 909 cm$^{-1}$, which suggests the 5/2 state should be the low-lying state contributed to spectra in experimental study. Moreover, the electronic states that give rise to the observed trans...
Ordered ground states of metallic hydrogen and deuterium
Ashcroft, N. W.
1981-01-01
The physical attributes of some of the more physically distinct ordered states of metallic hydrogen and metallic deuterium at T = 0 and nearby are discussed. The likelihood of superconductivity in both is considered with respect to the usual coupling via the density fluctuations of the ions.
Cordina, Nicole M; Liew, Chu Kong; Gell, David A; Fajer, Piotr G; Mackay, Joel P; Brown, Louise J
2012-09-01
Cardiac troponin C (cTnC) is the calcium binding subunit of the troponin complex that triggers the thin filament response to calcium influx into the sarcomere. cTnC consists of two globular EF-hand domains (termed the N- and C-domains) connected by a flexible linker. While the conformation of each domain of cTnC has been thoroughly characterized through NMR studies involving either the isolated N-domain (N-cTnC) or C-domain (C-cTnC), little attention has been paid to the range of interdomain orientations possible in full-length cTnC that arises as a consequence of the flexibility of the domain linker. Flexibility in the domain linker of cTnC is essential for effective regulatory function of troponin. We have therefore utilized paramagnetic relaxation enhancement (PRE) NMR to assess the interdomain orientation of cTnC. Ensemble fitting of our interdomain PRE measurements reveals that isolated cTnC has considerable interdomain flexibility and preferentially adopts a bent conformation in solution, with a defined range of relative domain orientations.
Ultrafast electronic relaxation of excited state vitamin B{sub 12} in the gas phase
Shafizadeh, Niloufar [Laboratoire de Photophysique Moleculaire, U.P.R. 3361 CNRS Bat 210, Universite de Paris-Sud, 91405 Orsay, Cedex (France)], E-mail: Niloufar.Shafizadeh@u-psud.fr; Poisson, Lionel; Soep, Benoit [Laboratoire Francis Perrin, CEA/DSM/DRECAM/SPAM - CNRS URA 2453, CEA Saclay, 91191 Gif-sur-Yvette Cedex (France)
2008-06-23
The time evolution of electronically excited vitamin B{sub 12} (cyanocobalamin) has been observed for the first time in the gas phase. It reveals an ultrafast decay to a state corresponding to metal excitation. This decay is interpreted as resulting from a ring to metal electron transfer. This opens the observation of the excited state of other complex biomimetic systems in the gas phase, the key to the characterisation of their complex evolution through excited electronic states.
Ultrafast electronic relaxation of excited state vitamin B 12 in the gas phase
Shafizadeh, Niloufar; Poisson, Lionel; Soep, Benoıˆt
2008-06-01
The time evolution of electronically excited vitamin B 12 (cyanocobalamin) has been observed for the first time in the gas phase. It reveals an ultrafast decay to a state corresponding to metal excitation. This decay is interpreted as resulting from a ring to metal electron transfer. This opens the observation of the excited state of other complex biomimetic systems in the gas phase, the key to the characterisation of their complex evolution through excited electronic states.
Delin, Geoffrey N.; Risser, Dennis W.
2007-01-01
Increased demands on water resources by a growing population and recent droughts have raised awareness about the adequacy of ground-water resources in humid areas of the United States. The spatial and temporal variability of ground-water recharge are key factors that need to be quantified to determine the sustainability of ground-water resources. Ground-water recharge is defined herein as the entry into the saturated zone of water made available at the water-table surface, together with the associated flow away from the water table within the saturated zone (Freeze and Cherry, 1979). In response to the need for better estimates of ground-water recharge, the Ground-Water Resources Program (GWRP) of the U.S. Geological Survey (USGS) began an initiative in 2003 to estimate ground-water recharge rates in the relatively humid areas of the United States.
Bandyopadhyay, Subhajit; Roy, Saswata
2014-01-01
This paper describes an inexpensive experiment to determine the carbonyl stretching frequency of an organic keto compound in its ground state and first electronic excited state. The experiment is simple to execute, clarifies some of the fundamental concepts of spectroscopy, and is appropriate for a basic spectroscopy laboratory course. The…
Bandyopadhyay, Subhajit; Roy, Saswata
2014-01-01
This paper describes an inexpensive experiment to determine the carbonyl stretching frequency of an organic keto compound in its ground state and first electronic excited state. The experiment is simple to execute, clarifies some of the fundamental concepts of spectroscopy, and is appropriate for a basic spectroscopy laboratory course. The…
Degenerate ground states and multiple bifurcations in a two-dimensional q-state quantum Potts model.
Dai, Yan-Wei; Cho, Sam Young; Batchelor, Murray T; Zhou, Huan-Qiang
2014-06-01
We numerically investigate the two-dimensional q-state quantum Potts model on the infinite square lattice by using the infinite projected entangled-pair state (iPEPS) algorithm. We show that the quantum fidelity, defined as an overlap measurement between an arbitrary reference state and the iPEPS ground state of the system, can detect q-fold degenerate ground states for the Z_{q} broken-symmetry phase. Accordingly, a multiple bifurcation of the quantum ground-state fidelity is shown to occur as the transverse magnetic field varies from the symmetry phase to the broken-symmetry phase, which means that a multiple-bifurcation point corresponds to a critical point. A (dis)continuous behavior of quantum fidelity at phase transition points characterizes a (dis)continuous phase transition. Similar to the characteristic behavior of the quantum fidelity, the magnetizations, as order parameters, obtained from the degenerate ground states exhibit multiple bifurcation at critical points. Each order parameter is also explicitly demonstrated to transform under the Z_{q} subgroup of the symmetry group of the Hamiltonian. We find that the q-state quantum Potts model on the square lattice undergoes a discontinuous (first-order) phase transition for q=3 and q=4 and a continuous phase transition for q=2 (the two-dimensional quantum transverse Ising model).
Tillman, Fred D; Leake, Stanley A.; Flynn, Marilyn E.; Cordova, Jeffrey T.; Schonauer, Kurt T.; Dickinson, Jesse E.
2008-01-01
Monitoring the status and trends in the availability of the Nation's ground-water supplies is important to scientists, planners, water managers, and the general public. This is especially true in the semiarid to arid southwestern United States where rapid population growth and limited surface-water resources have led to increased use of ground-water supplies and water-level declines of several hundred feet in many aquifers. Individual well observations may only represent aquifer conditions in a limited area, and wells may be screened over single or multiple aquifers, further complicating single-well interpretations. Additionally, changes in ground-water conditions may involve time scales ranging from days to many decades, depending on the timing of recharge, soil and aquifer properties, and depth to the water table. The lack of an easily identifiable ground-water property indicative of current conditions, combined with differing time scales of water-level changes, makes the presentation of ground-water conditions a difficult task, particularly on a regional basis. One approach is to spatially present several indicators of ground-water conditions that address different time scales and attributes of the aquifer systems. This report describes several methods and indicators for presenting differing aspects of ground-water conditions using water-level observations in existing data-sets. The indicators of ground-water conditions developed in this study include areas experiencing water-level decline and water-level rise, recent trends in ground-water levels, and current depth to ground water. The computer programs written to create these indicators of ground-water conditions and display them in an interactive geographic information systems (GIS) format are explained and results illustrated through analyses of ground-water conditions for selected alluvial basins in the Lower Colorado River Basin in Arizona.
The ground electronic state of KCs studied by Fourier transform spectroscopy
Ferber, R.; Klincare, I.; Nikolayeva, O.; Tamanis, M.; Knöckel, H.; Tiemann, E.; Pashov, A.
2008-06-01
We present here the first analysis of laser induced fluorescence (LIF) of the KCs molecule obtaining highly accurate data and perform a direct potential construction for the X 1Σ+ ground state in a wide range of internuclear distances. KCs molecules were produced by heating a mixture of K and Cs metals in a heat pipe at a temperature of about 270 °C. KCs fluorescence was induced by different laser sources: the 454.5, 457.9, 465.8, and 472.7 nm lines of an Ar+ laser, a dye laser with Rhodamine 6G dye (excitation at around 16 870 cm-1), and 850 and 980 nm diode lasers (11 500-11 900 and 10 200-10 450 cm-1 tuning ranges, respectively). The LIF to the ground state was recorded by a Bruker IFS-125HR Fourier transform spectrometer with a spectral resolution of 0.03 cm-1. Particularly, by applying the 850 nm laser diode we were able to observe LIF progressions to very high vibrational levels of the ground state close to the dissociation limit. The present data field contains 7226 term values for the ground state X 1Σ+ and covers a range from v''=0 to 97 with J'' varying from 12 to 209. More than 10 000 fluorescence lines were used to fit the ground state potential energy curve via the inverted perturbation approach procedure. The present empirical potential extends up to approximately 12.6 A˚ and covers more than 99% of the potential well depth, it describes most of the spectral lines with an accuracy of about 0.003 cm-1 and yields a dissociation energy of 4069.3+/-1.5 cm-1 for the ground state X 1Σ+. First observations of the triplet ground state a 3Σ+ of KCs are presented, and preliminary values of few main molecular constants could be derived.
Mandrà, Salvatore; Zhu, Zheng; Katzgraber, Helmut G.
2017-02-01
We study the performance of the D-Wave 2X quantum annealing machine on systems with well-controlled ground-state degeneracy. While obtaining the ground state of a spin-glass benchmark instance represents a difficult task, the gold standard for any optimization algorithm or machine is to sample all solutions that minimize the Hamiltonian with more or less equal probability. Our results show that while naive transverse-field quantum annealing on the D-Wave 2X device can find the ground-state energy of the problems, it is not well suited in identifying all degenerate ground-state configurations associated with a particular instance. Even worse, some states are exponentially suppressed, in agreement with previous studies on toy model problems [New J. Phys. 11, 073021 (2009), 10.1088/1367-2630/11/7/073021]. These results suggest that more complex driving Hamiltonians are needed in future quantum annealing machines to ensure a fair sampling of the ground-state manifold.
Chevelkov, Veniamin; Xue, Yi; Linser, Rasmus; Skrynnikov, Nikolai R; Reif, Bernd
2010-04-14
Analyses of solution (15)N relaxation data and solid-state (1)H(N)-(15)N dipolar couplings from a small globular protein, alpha-spectrin SH3 domain, produce a surprisingly similar pattern of order parameters. This result suggests that there is little or no ns-mus dynamics throughout most of the sequence and, in particular, in the structured portion of the backbone. At the same time, evidence of ns-mus motions is found in the flexible loops and termini. These findings, corroborated by the MD simulations of alpha-spectrin SH3 in a hydrated crystalline environment and in solution, are consistent with the picture of protein dynamics that has recently emerged from the solution studies employing residual dipolar couplings.
Magnetic relaxation behaviour in Pr2NiSi3
Pakhira, Santanu; Mazumdar, Chandan; Ranganathan, R.
2016-05-01
Time dependent isothemal remanent magnetizatin (IRM) behaviour for polycrystalline compound Pr2NiSi3 have been studied below its characteristic temperature. The compound undergoes slow magnetic relaxation with time. Along with competing interaction, non-magnetic atom disorder plays an important role in formation of non-equilibrium glassy like ground state for this compound.
Marzola, Luca; Raidal, Martti
2016-11-01
Motivated by natural inflation, we propose a relaxation mechanism consistent with inflationary cosmology that explains the hierarchy between the electroweak scale and Planck scale. This scenario is based on a selection mechanism that identifies the low-scale dynamics as the one that is screened from UV physics. The scenario also predicts the near-criticality and metastability of the Standard Model (SM) vacuum state, explaining the Higgs boson mass observed at the Large Hadron Collider (LHC). Once Majorana right-handed neutrinos are introduced to provide a viable reheating channel, our framework yields a corresponding mass scale that allows for the seesaw mechanism as well as for standard thermal leptogenesis. We argue that considering singlet scalar dark matter extensions of the proposed scenario could solve the vacuum stability problem and discuss how the cosmological constant problem is possibly addressed.
In-medium mathaccent "7016relax K- and eta -meson Interactions and Bound States
Gal, A.; Friedman, E.; Barnea, N.; Cieplý, A.; Mareš, J.; Gazda, D.
The role played by subthreshold meson-baryon dynamics is demonstrated in kaonic-atom, Kbar-nuclear and eta-nuclear bound-state calculations within in-medium models of Kbar-N and eta-N interactions. New analyses of kaonic atom data reveal appreciable multi-nucleon contributions. Calculations of eta-nuclear bound states show, in particular, that the eta-N scattering length is not a useful indicator of whether or not eta mesons bind in nuclei nor of the widths anticipated for such states.
Ground State Transitions in Vertically Coupled Four-Layer Single Electron Quantum Dots
WANGAn-Mei; XIEWen-Fang
2005-01-01
We study a four-electron system in a vertically coupled four-layer quantum dot under a magnetic field by the exact diagonalization of the Hamiltonian matr/x. We find that discontinuous ground-state energy transitions are induced by an external magnetic field. We find that dot-dot distance and electron-electron interaction strongly affect the low-lying states of the coupled quantum dots. The inter-dot correlation leads to some sequences of possible disappearances of ground state transitions, which are present for uncoupled dots.
Ground State Transitions in Vertically Coupled Four-Layer Single Electron Quantum Dots
WANG An-Mei; XIE Wen-Fang
2005-01-01
We study a four-electron system in a vertically coupled four-layer quantum dot under a magnetic field by the exact diagonalization of the Hamiltonian matrix. We find that discontinuous ground-state energy transitions are induced by an external magnetic field. We find that dot-dot distance and electron-electron interaction strongly affect the low-lying states of the coupled quantum dots. The inter-dot correlation leads to some sequences of possible disappearances of ground state transitions, which are present for uncoupled dots.
Vacuum polarization in the ground states of bi-muonic helium atoms
Frolov, Alexei M.
2004-11-01
The energies and bound-state properties of the bi-muonic helium-3 and helium-4 atoms in their ground 11(S = 0)-states are determined to very high accuracy. It is shown that the lowest order QED (and relativistic) effects play a significantly larger role in the case of bi-muonic 3Heμ2 and 4Heμ2 atoms than in the two-electron He-atoms. In particular, the effect of vacuum polarization and corresponding energy shifts for the ground 11(S = 0)-states in the bi-muonic helium-3 and helium-4 atoms have been evaluated.
Spin-Orbit Coupling Controlled J =3 /2 Electronic Ground State in 5 d3 Oxides
Taylor, A. E.; Calder, S.; Morrow, R.; Feng, H. L.; Upton, M. H.; Lumsden, M. D.; Yamaura, K.; Woodward, P. M.; Christianson, A. D.
2017-05-01
Entanglement of spin and orbital degrees of freedom drives the formation of novel quantum and topological physical states. Here we report resonant inelastic x-ray scattering measurements of the transition metal oxides Ca3 LiOsO6 and Ba2 YOsO6 , which reveals a dramatic spitting of the t2 g manifold. We invoke an intermediate coupling approach that incorporates both spin-orbit coupling and electron-electron interactions on an even footing and reveal that the ground state of 5 d3-based compounds, which has remained elusive in previously applied models, is a novel spin-orbit entangled J =3 /2 electronic ground state. This work reveals the hidden diversity of spin-orbit controlled ground states in 5 d systems and introduces a new arena in the search for spin-orbit controlled phases of matter.
Exact many-electron ground states on the diamond Hubbard chain
Gulacsi, Zsolt; Kampf, Arno; Vollhardt, Dieter
2008-03-01
Exact ground states of interacting electrons on the diamond Hubbard chain in a magnetic field are constructed which exhibit a wide range of properties such as flat-band ferromagnetism, correlation induced metallic, half-metallic, or insulating behavior [1]. The properties of these ground states can be tuned by changing the magnetic flux, local potentials, or electron density.The results show that the studied simple one-dimensional structure displays remarkably complex physical properties. The virtue of tuning different ground states through external parameters points to new possibilities for the design of electronic devices which can switch between insulating or conducting and nonmagnetic or (fully or partially spin polarized) ferromagnetic states, open new routes for the design of spin-valve devices and gate induced ferromagnetism. [1] Z. Gulacsi, A. Kampf, D. Vollhardt, Phys. Rev. Lett. 99, 026404(2007).
Baldwin, Andrew J.; Kay, Lewis E., E-mail: kay@pound.med.utoronto.ca [University of Toronto, Departments of Molecular Genetics, Biochemistry and Chemistry (Canada)
2012-05-15
Carr-Purcell-Meiboom-Gill relaxation dispersion (CPMG RD) NMR spectroscopy has emerged as a powerful tool for quantifying the kinetics and thermodynamics of millisecond time-scale exchange processes involving the interconversion between a visible ground state and one or more minor, sparsely populated invisible 'excited' conformational states. Recently it has also become possible to determine atomic resolution structural models of excited states using a wide array of CPMG RD approaches. Analysis of CPMG RD datasets provides the magnitudes of the chemical shift differences between the ground and excited states, {Delta}{omega}, but not the sign. In order to obtain detailed structural insights from, for example, excited state chemical shifts and residual dipolar coupling measurements, these signs are required. Here we present an NMR experiment for obtaining signs of {sup 13}C chemical shift differences of {sup 13}CH{sub 3} methyl groups using weak field off-resonance R{sub 1{rho}} relaxation measurements. The accuracy of the method is established by using an exchanging system where the invisible, excited state can be converted to the visible, ground state by altering sample conditions so that the signs of {Delta}{omega} values obtained from the spin-lock approach can be validated against those measured directly. Further, the spin-lock experiments are compared with the established H(S/M)QC approach for measuring signs of chemical shift differences and the relative strengths of each method are discussed. In the case of the 650 kDa human {alpha}B-crystallin complex where there are large transverse relaxation differences between ground and excited state spins the R{sub 1{rho}} method is shown to be superior to more 'traditional' experiments for sign determination.
Vibrational energy relaxation pathways of water
Pakoulev, Andrei; Wang, Zhaohui; Pang, Yoonsoo; Dlott, Dana D.
2003-10-01
Vibrational energy relaxation (VR) of the OH stretch νOH and bend δH 2O in water is studied by the mid-IR pump with anti-Stokes Raman probe technique. The broad νOH band in water consists of two inhomogeneously broadened subbands. VR in the larger red-shifted subband νOHR, with T1=0.55 ps, is shown to occur by the mechanism νOH→ δH 2O (1/3) and νOH → ground state (2/3). VR in the smaller longer-lived blue-shifted subband νOHB, with T1=0.75 ps, occurs by the mechanism νOH → ground state. The bending fundamental δH 2O decays directly to the ground state with T1=1.4 ps.
Ground-state energy of the q-state Potts model: The minimum modularity.
Lee, J S; Hwang, S; Yeo, J; Kim, D; Kahng, B
2014-11-01
A wide range of interacting systems can be described by complex networks. A common feature of such networks is that they consist of several communities or modules, the degree of which may quantified as the modularity. However, even a random uncorrelated network, which has no obvious modular structure, has a finite modularity due to the quenched disorder. For this reason, the modularity of a given network is meaningful only when it is compared with that of a randomized network with the same degree distribution. In this context, it is important to calculate the modularity of a random uncorrelated network with an arbitrary degree distribution. The modularity of a random network has been calculated [Reichardt and Bornholdt, Phys. Rev. E 76, 015102 (2007)PLEEE81539-375510.1103/PhysRevE.76.015102]; however, this was limited to the case whereby the network was assumed to have only two communities, and it is evident that the modularity should be calculated in general with q(≥2) communities. Here we calculate the modularity for q communities by evaluating the ground-state energy of the q-state Potts Hamiltonian, based on replica symmetric solutions assuming that the mean degree is large. We found that the modularity is proportional to 〈sqrt[k]〉/〈k〉 regardless of q and that only the coefficient depends on q. In particular, when the degree distribution follows a power law, the modularity is proportional to 〈k〉^{-1/2}. Our analytical results are confirmed by comparison with numerical simulations. Therefore, our results can be used as reference values for real-world networks.
Democratic Republic of Congo A Fertile Ground for Instability in the Great Lakes Region States
2017-06-09
DEMOCRATIC REPUBLIC OF CONGO-A FERTILE GROUND FOR INSTABILITY IN THE GREAT LAKES REGION STATES A thesis presented to the Faculty of...From - To) AUG 2016 – JUNE 2017 4. TITLE AND SUBTITLE Democratic Republic of Congo-A Fertile Ground for Instability in the Great Lakes Region ...caused instability and chaos in the eastern provinces of the Congo, known as the Great Lakes Region . The DRC holds a strategic geographical position
Chiral extrapolations and strangeness in the baryon ground states
Lutz, Matthias F M
2013-01-01
We review the quark-mass dependence of the baryon octet and decuplet masses as obtained from recent lattice simulations of the BMW, PACS-CS, LHPC, HSC and QCDSF-UKQCD groups. Our discussion relies on the relativistic chiral Lagrangian and large-$N_c$ sum rule estimates of the counter terms relevant for the baryon masses at N$^3$LO. A partial summation is implied by the use of physical baryon and meson masses in the one-loop contributions to the baryon self energies. In our analysis the physical masses are reproduced exactly by means of a suitable set of linear constraints. A quantitative and simultaneous description of all lattice results is achieved in terms of a six parameter fit, where the symmetry conserving counter term that are relevant at N$^3$LO are not yet being used. For pion masses larger than 300 MeV there appears to be an approximate linear pion-mass dependence of all octet and decuplet baryon masses. We discuss the pion- and strangeness sigma terms of the baryon octet states.
The relaxation & stress reduction workbook
Davis, Martha; Eshelman, Elizabeth Robbins; McKay, Matthew
2008-01-01
"The Relaxation & Stress Reduction Workbook broke new ground when it was first published in 1980, detailing easy, step-by-step techniques for calming the body and mind in an increasingly overstimulated world...
Baranowski, M.; Woźniak-Braszak, A.; Jurga, K.
2016-01-01
The paper presents the benefits of using fast adiabatic passage for the study of molecular dynamics in the solid state heteronuclear systems in the laboratory frame. A homemade pulse spectrometer operating at the frequency of 30.2 MHz and 28.411 MHz for protons and fluorines, respectively, has been enhanced with microcontroller direct digital synthesizer DDS controller [1-4]. This work briefly describes how to construct a low-cost and easy-to-assemble adiabatic extension set for homemade and commercial spectrometers based on recently very popular Arduino shields. The described set was designed for fast adiabatic generation. Timing and synchronization problems are discussed. The cross-relaxation experiments with different initial states of the two spin systems have been performed. Contrary to our previous work [5] where the steady-state NOE experiments were conducted now proton spins 1H are polarized in the magnetic field B0 while fluorine spins 19F are perturbed by selective saturation for a short time and then the system is allowed to evolve for a period in the absence of a saturating field. The adiabatic passage application leads to a reversal of magnetization of fluorine spins and increases the amplitude of the signal.
Joshi, Sunita; Pant, Debi D.
2012-06-01
Ground and excited state dipole moments of probe quinine sulphate (QS) was obtained using Solvatochromic shift method. Higher dipole moment is observed for excited state as compared to the ground state which is attributed to the higher polarity of excited state.
Zhang, Wenkai; Kjær, Kasper Skov; Alonso-Mori, Roberto
2017-01-01
) Kβ hard X-ray fluorescence spectroscopy with femtosecond time-resolved UV-visible absorption spectroscopy to characterize the electronic excited state dynamics initiated by MLCT excitation of [Fe(CN)4(bpy)]2-. The two experimental techniques are highly complementary; the time-resolved UV...
Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of BaMn2As2
Ekkehard Krüger
2016-09-01
Full Text Available We report evidence that the experimentally found antiferromagnetic structure as well as the semiconducting ground state of BaMn 2 As 2 are caused by optimally-localized Wannier states of special symmetry existing at the Fermi level of BaMn 2 As 2 . In addition, we find that a (small tetragonal distortion of the crystal is required to stabilize the antiferromagnetic semiconducting state. To our knowledge, this distortion has not yet been established experimentally.
Mroue, Kamal H.; Zhang, Rongchun; Zhu, Peizhi; McNerny, Erin; Kohn, David H.; Morris, Michael D.; Ramamoorthy, Ayyalusamy
2014-07-01
Reducing the data collection time without affecting the signal intensity and spectral resolution is one of the major challenges for the widespread application of multidimensional nuclear magnetic resonance (NMR) spectroscopy, especially in experiments conducted on complex heterogeneous biological systems such as bone. In most of these experiments, the NMR data collection time is ultimately governed by the proton spin-lattice relaxation times (T1). For over two decades, gadolinium(III)-DTPA (Gd-DTPA, DTPA = Diethylene triamine pentaacetic acid) has been one of the most widely used contrast-enhancement agents in magnetic resonance imaging (MRI). In this study, we demonstrate that Gd-DTPA can also be effectively used to enhance the longitudinal relaxation rates of protons in solid-state NMR experiments conducted on bone without significant line-broadening and chemical-shift-perturbation side effects. Using bovine cortical bone samples incubated in different concentrations of Gd-DTPA complex, the 1H T1 values were calculated from data collected by 1H spin-inversion recovery method detected in natural-abundance 13C cross-polarization magic angle spinning (CPMAS) NMR experiments. Our results reveal that the 1H T1 values can be successfully reduced by a factor of 3.5 using as low as 10 mM Gd-DTPA without reducing the spectral resolution and thus enabling faster data acquisition of the 13C CPMAS spectra. These results obtained from 13C-detected CPMAS experiments were further confirmed using 1H-detected ultrafast MAS experiments on Gd-DTPA doped bone samples. This approach considerably improves the signal-to-noise ratio per unit time of NMR experiments applied to bone samples by reducing the experimental time required to acquire the same number of scans.
Mounsey, J S; Hogan, S A; Murray, B A; O'Callaghan, D J
2012-05-01
Hydrolyzed or nonhydrolyzed sodium caseinate-lactose dispersions were spray dried, at a protein: lactose ratio of 0.5, to examine the effects of protein hydrolysis on relaxation behavior and stickiness of model powders. Sodium caseinate (NC) used included a nonhydrolyzed control (DH 0) and 2 hydrolyzed variants (DH 8.3 and DH 15), where DH = degree of hydrolysis (%). Prior to spray drying, apparent viscosities of liquid feeds (at 70°C) at a shear rate of 20/s were 37.6, 3.14, and 3.19 mPa·s, respectively, for DH 0, DH 8, and DH 15 dispersions. Powders containing hydrolyzed casein were more susceptible to sticking than those containing intact NC. The former had also lower bulk densities and powder particle sizes. Scanning electron microscopy showed that hydrolyzed powders had thinner particle walls and were more friable than powders containing intact NC. Secondary structure of caseinates, determined by Fourier transform infrared spectroscopy, was affected by the relative humidity of storage and the presence of lactose as co-solvent rather than its physical state. Glass transition temperatures and lactose crystallization temperatures, determined by differential scanning calorimetry were not affected by caseinate hydrolysis, although the effects of protein hydrolysis on glass-rubber transitions (T(gr)) could be determined by thermo-mechanical analysis. Powders containing hydrolyzed NC had lower T(gr) values (~30°C) following storage at a higher subcrystallization relative humidity (33%) compared with powder with nonhydrolyzed NC (T(gr) value of ~40°C), an effect that reflects more extensive plasticization of powder matrices by moisture. Results support that sodium caseinate-lactose interactions were weak but that relaxation behavior, as determined by the susceptibility of powder to sticking, was affected by hydrolysis of sodium caseinate. Copyright © 2012 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.
Van der Waals potential and vibrational energy levels of the ground state radon dimer
Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei
2017-08-01
In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10 / C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.
Evidence for a gapped spin-liquid ground state in a kagome Heisenberg antiferromagnet.
Fu, Mingxuan; Imai, Takashi; Han, Tian-Heng; Lee, Young S
2015-11-06
The kagome Heisenberg antiferromagnet is a leading candidate in the search for a spin system with a quantum spin-liquid ground state. The nature of its ground state remains a matter of active debate. We conducted oxygen-17 single-crystal nuclear magnetic resonance (NMR) measurements of the spin-1/2 kagome lattice in herbertsmithite [ZnCu3(OH)6Cl2], which is known to exhibit a spinon continuum in the spin excitation spectrum. We demonstrated that the intrinsic local spin susceptibility χ(kagome), deduced from the oxygen-17 NMR frequency shift, asymptotes to zero below temperatures of 0.03J, where J ~ 200 kelvin is the copper-copper superexchange interaction. Combined with the magnetic field dependence of χ(kagome) that we observed at low temperatures, these results imply that the kagome Heisenberg antiferromagnet has a spin-liquid ground state with a finite gap.
Ground State Properties of the 1/2 Flux Harper Hamiltonian
Kennedy, Colin; Burton, William Cody; Chung, Woo Chang; Ketterle, Wolfgang
2015-05-01
The Harper Hamiltonian describes the motion of charged particles in an applied magnetic field - the spectrum of which exhibits the famed Hofstadter's butterfly. Recent advances in driven optical lattices have made great strides in simulating nontrivial Hamiltonians, such as the Harper model, in the time-averaged sense. We report on the realization of the ground state of bosons in the Harper Hamiltonian for 1/2 flux per plaquette utilizing a tilted two-dimensional lattice with laser assisted tunneling. We detail progress in studying various ground state properties of the 1/2 flux Harper Hamiltonian including ground state degeneracies, gauge-dependent observables, effects of micromotion, adiabatic loading schemes, and emergence and decay of coherence. Additionally, we describe prospects for flux rectification using a period-tripled superlattice and generalizations to three dimensions. MIT-Harvard Center for Ultracold Atoms, Research Laboratory of Electronics, Department of Physics, Massachusetts Institute of Technology.
Tree based machine learning framework for predicting ground state energies of molecules
Himmetoglu, Burak
2016-10-01
We present an application of the boosted regression tree algorithm for predicting ground state energies of molecules made up of C, H, N, O, P, and S (CHNOPS). The PubChem chemical compound database has been incorporated to construct a dataset of 16 242 molecules, whose electronic ground state energies have been computed using density functional theory. This dataset is used to train the boosted regression tree algorithm, which allows a computationally efficient and accurate prediction of molecular ground state energies. Predictions from boosted regression trees are compared with neural network regression, a widely used method in the literature, and shown to be more accurate with significantly reduced computational cost. The performance of the regression model trained using the CHNOPS set is also tested on a set of distinct molecules that contain additional Cl and Si atoms. It is shown that the learning algorithms lead to a rich and diverse possibility of applications in molecular discovery and materials informatics.
Tree based machine learning framework for predicting ground state energies of molecules
Himmetoglu, Burak
2016-01-01
We present an application of the boosted regression tree algorithm for predicting ground state energies of molecules made up of C, H, N, O, P, and S (CHNOPS). The PubChem chemical compound database has been incorporated to construct a dataset of 16,242 molecules, whose electronic ground state energies have been computed using density functional theory. This dataset is used to train the boosted regression tree algorithm, which allows a computationally efficient and accurate prediction of molecular ground state energies. Predictions from boosted regression trees are compared with neural network regression, a widely used method in the literature, and shown to be more accurate with significantly reduced computational cost. The performance of the regression model trained using the CHNOPS set is also tested on a set of distinct molecules that contain additional Cl and Si atoms. It is shown that the learning algorithms lead to a rich and diverse possibility of applications in molecular discovery and materials inform...
Ground-state Properties of Inhomogeneous Graphene Sheets
Polini, Marco
2009-03-01
.S. Novoselov, and A.K. Geim, arXiv:0709.1163v2 (2007).[0pt] [2] M. Polini, A. Tomadin, R. Asgari, and A.H. MacDonald, Phys. Rev. B 78, 115426 (2008).[0pt] [3] Y. Barlas, T. Pereg-Barnea, M. Polini, R. Asgari, and A.H. MacDonald, Phys. Rev. Lett. 98, 236601 (2007); M. Polini, R. Asgari, Y. Barlas, T. Pereg-Barnea, and A.H. MacDonald, Solid State Commun. 143, 58 (2007). [0pt] [4] E.H. Hwang, B.Y.-K. Hu, and S. Das Sarma, Phys. Rev. Lett. 99, 226801 (2007).[0pt] [5] J. Martin, N. Akerman, G. Ulbricht, T. Lohmann, J.H. Smet, K. von Klitzing, and A. Yacoby, Nature Phys. 4, 144 (2008).[0pt] [6] V.W. Brar, Y. Zhang, C. Girit, F. Wang, A. Zettl, and M. Crommie, Bull. Am. Phys. Soc. 53 (2), 443 (2008).
Fourier-transform spectroscopy of Sr2 and revised ground-state potential
Stein, A.; Knöckel, H.; Tiemann, E.
2008-10-01
Precise potentials for the ground-state XΣg+1 and the minimum region of the excited state 2Σu+1 of Sr2 are derived by high-resolution Fourier-transform spectroscopy of fluorescence progressions from single-frequency laser excitation of Sr2 produced in a heat pipe at 950°C . A change of the rotational assignment by four units compared to an earlier work [G. Gerber , J. Chem. Phys. 81, 1538 (1984)] is needed for a consistent description leading to a significant shift of the potentials toward longer interatomic distances. The huge amount of ground-state data derived for the three different isotopomers Sr288 , Sr86Sr88 , and Sr87Sr88 (almost 60% of all excisting bound rovibrational ground-state levels for the isotopomer Sr288 ) fixes this assignment beyond a doubt. The presented ground-state potential is derived from the observed transitions for the radial region from 4to11Å ( 9cm-1 below the asymptote) and is extended to the long-range region by the use of theoretical dispersion coefficients together with already available photoassociation data. New estimations of the scattering lengths for the complete set of isotopic combinations are derived by mass scaling with the derived potential. The data set for the excited state 2Σu+1 was sufficient to derive a potential energy curve around the minimum.
Free Magnetic Energy in Solar Active Regions above the Minimum-Energy Relaxed State
Regnier, Stephane; Priest, Eric
2007-01-01
To understand the physics of solar flares, including the local reorganisation of the magnetic field and the acceleration of energetic particles, we have first to estimate the free magnetic energy available for such phenomena, which can be converted into kinetic and thermal energy. The free magnetic energy is the excess energy of a magnetic configuration compared to the minimum-energy state, which is a linear force-free field if the magnetic helicity of the configuration is conserved. We inves...
Efficient charge generation by relaxed charge-transfer states at organic interfaces
Vandewal, Koen; Albrecht, Steve; Hoke, Eric T.; Graham, Kenneth R.; Widmer, Johannes; Douglas, Jessica D.; Schubert, Marcel; Mateker, William R.; Bloking, Jason T.; Burkhard, George F.; Sellinger, Alan; Fréchet, Jean M. J.; Amassian, Aram; Riede, Moritz K.; McGehee, Michael D.; Neher, Dieter; Salleo, Alberto
2014-01-01
Interfaces between organic electron-donating (D) and electron-accepting (A) materials have the ability to generate charge carriers on illumination. Efficient organic solar cells require a high yield for this process, combined with a minimum of energy losses. Here, we investigate the role of the lowest energy emissive interfacial charge-transfer state (CT1) in the charge generation process. We measure the quantum yield and the electric field dependence of charge generation on excitation of the charge-transfer (CT) state manifold via weakly allowed, low-energy optical transitions. For a wide range of photovoltaic devices based on polymer:fullerene, small-molecule:C60 and polymer:polymer blends, our study reveals that the internal quantum efficiency (IQE) is essentially independent of whether or not D, A or CT states with an energy higher than that of CT1 are excited. The best materials systems show an IQE higher than 90% without the need for excess electronic or vibrational energy.
Efficient charge generation by relaxed charge-transfer states at organic interfaces
Vandewal, Koen
2013-11-17
Interfaces between organic electron-donating (D) and electron-accepting (A) materials have the ability to generate charge carriers on illumination. Efficient organic solar cells require a high yield for this process, combined with a minimum of energy losses. Here, we investigate the role of the lowest energy emissive interfacial charge-transfer state (CT1) in the charge generation process. We measure the quantum yield and the electric field dependence of charge generation on excitation of the charge-transfer (CT) state manifold via weakly allowed, low-energy optical transitions. For a wide range of photovoltaic devices based on polymer:fullerene, small-molecule:C60 and polymer:polymer blends, our study reveals that the internal quantum efficiency (IQE) is essentially independent of whether or not D, A or CT states with an energy higher than that of CT1 are excited. The best materials systems show an IQE higher than 90% without the need for excess electronic or vibrational energy. © 2014 Macmillan Publishers Limited.
Ground-State Transition in a Two-Dimensional Frenkel-Kontorova Model
YUAN Xiao-Ping; ZHENG Zhi-Gang
2011-01-01
The ground state of a generalized Frenkel-Kontorova model with a transversaJ degree of freedom is studied. When the coupling strength, K, and the frequency of & single-Atom vibration in the transversaJ direction, ωou are increased, the ground state of the model undergoes a transition from a two-dimensional configuration to a one-dimensional one. This transition can manifest in different ways. Furthermore, we find that the prerequisite of a two-dimensionai ground state is θ≠1//q.%The ground state of a generalized Frenkel-Kontorova model with a transversal degree of freedom is studied.When the coupling strength,K,and the frequency of a single-atom vibration in the transversal direction,ωoy,are increased,the ground state of the model undergoes a transition from a two-dimensional configuration to a one-dimensional one.This transition can manifest in different ways.Furthermore,we find that the prerequisite of a two-dimensional ground state is θ ≠ 1/q.In recent years,the Frenkel-Kontorova (FK) model has been applied to a variety of physical systems,such as adsorbed monolayers,[1,2] Josephsonjunction arrays,[3-5] tribology[6-8] and charge-density waves.[9,10] Experimental and large-scale simulation data at the nanoscale have become available,and more complicated FK-type models have been investigated using simulations of molecular dynamics.[11
Heid, Esther; Harringer, Sophia; Schröder, Christian
2016-10-01
The influence of the partial charge distribution obtained from quantum mechanics of the solute 1-methyl-6-oxyquinolinium betaine in the ground- and first excited state on the time-dependent Stokes shift is studied via molecular dynamics computer simulation. Furthermore, the effect of the employed solvent model — here the non-polarizable SPC, TIP4P and TIP4P/2005 and the polarizable SWM4 water model — on the solvation dynamics of the system is investigated. The use of different functionals and calculation methods influences the partial charge distribution and the magnitude of the dipole moment of the solute, but not the orientation of the dipole moment. Simulations based on the calculated charge distributions show nearly the same relaxation behavior. Approximating the whole solute molecule by a dipole results in the same relaxation behavior, but lower solvation energies, indicating that the time scale of the Stokes shift does not depend on peculiarities of the solute. However, the SPC and TIP4P water models show too fast dynamics which can be ascribed to a too large diffusion coefficient and too low viscosity. The calculated diffusion coefficient and viscosity for the SWM4 and TIP4P/2005 models coincide well with experimental values and the corresponding relaxation behavior is comparable to experimental values. Furthermore we found that for a quantitative description of the Stokes shift of the applied system at least two solvation shells around the solute have to be taken into account.
Arresting relaxation in Pickering Emulsions
Atherton, Tim; Burke, Chris
2015-03-01
Pickering emulsions consist of droplets of one fluid dispersed in a host fluid and stabilized by colloidal particles absorbed at the fluid-fluid interface. Everyday materials such as crude oil and food products like salad dressing are examples of these materials. Particles can stabilize non spherical droplet shapes in these emulsions through the following sequence: first, an isolated droplet is deformed, e.g. by an electric field, increasing the surface area above the equilibrium value; additional particles are then adsorbed to the interface reducing the surface tension. The droplet is then allowed to relax toward a sphere. If more particles were adsorbed than can be accommodated by the surface area of the spherical ground state, relaxation of the droplet is arrested at some non-spherical shape. Because the energetic cost of removing adsorbed colloids exceeds the interfacial driving force, these configurations can remain stable over long timescales. In this presentation, we present a computational study of the ordering present in anisotropic droplets produced through the mechanism of arrested relaxation and discuss the interplay between the geometry of the droplet, the dynamical process that produced it, and the structure of the defects observed.
Kohn, W.
1983-01-01
It is shown that if n(r) is the discrete density on a lattice (enclosed in a finite box) associated with a nondegenerate ground state in an external potential v(r) (i.e., is 'v-representable'), then the density n(r) + mu(r), with m(r) arbitrary (apart from trivial constraints) and mu small enough, is also associated with a nondegenerate ground state in an external potential v'(r) near v(r); i.e., n(r) + m(r) is also v-representable. Implications for the Hohenberg-Kohn variational principle and the Kohn-Sham equations are discussed.
First-principles prediction of a ground state crystal structure of magnesium borohydride.
Ozolins, V; Majzoub, E H; Wolverton, C
2008-04-04
Mg(BH(4))(2) contains a large amount of hydrogen by weight and by volume, but its promise as a candidate for hydrogen storage is dependent on the currently unknown thermodynamics of H2 release. Using first-principles density-functional theory calculations and a newly developed prototype electrostatic ground state search strategy, we predict a new T=0 K ground state of Mg(BH(4))(2) with I4[over ]m2 symmetry, which is 5 kJ/mol lower in energy than the recently proposed P6(1) structure. The calculated thermodynamics of H(2) release are within the range required for reversible storage.
Ground state atomic oxygen in high-power impulse magnetron sputtering: a quantitative study
Britun, Nikolay; Belosludtsev, Alexandr; Silva, Tiago; Snyders, Rony
2017-02-01
The ground state density of oxygen atoms in reactive high-power impulse magnetron sputtering discharges has been studied quantitatively. Both time-resolved and space-resolved measurements were conducted. The measurements were performed using two-photon absorption laser-induced fluorescence (TALIF), and calibrated by optical emission actinometry with multiple Ar emission lines. The results clarify the dynamics of the O ground state atoms in the discharge afterglow significantly, including their propagation and fast decay after the plasma pulse, as well as the influence of gas pressure, O2 admixture, etc.
Preparing ground States of quantum many-body systems on a quantum computer.
Poulin, David; Wocjan, Pawel
2009-04-03
Preparing the ground state of a system of interacting classical particles is an NP-hard problem. Thus, there is in general no better algorithm to solve this problem than exhaustively going through all N configurations of the system to determine the one with lowest energy, requiring a running time proportional to N. A quantum computer, if it could be built, could solve this problem in time sqrt[N]. Here, we present a powerful extension of this result to the case of interacting quantum particles, demonstrating that a quantum computer can prepare the ground state of a quantum system as efficiently as it does for classical systems.
Traces of Lorentz symmetry breaking in a hydrogen atom at ground state
Borges, L. H. C.; Barone, F. A.
2016-02-01
Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schrödinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector.
Ub-library of Atomic Masses and Nuclear Ground States Deformations (CENPL.AMD)
2001-01-01
The atomic mass is one of basic data of a nuclear. There are the atomic masses in all nuclear reaction model formulas and motion equations. For any reaction calculations atomic masses are basic data for getting binding energies or Q-values. In some applications, it is important also to have atomic masses even for exotic nuclei quite far from the valley of stability. In addition, nuclear ground state deformations and abundance values are also requisite in the nuclear data calculations. For this purpose, A data file on atomic masses and nuclear ground states deformations (AMD) were constructed, which
Expectation values of single-particle operators in the random phase approximation ground state
Kosov, Daniel S
2016-01-01
We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments. It is shown that Hartree-Fock based random phase approximation provides a systematic improvement of molecular dipole moment values in comparison to M{\\o}ller-Plesset second order perturbation theory and coupled cluster method for a considered set of molecules.
Stability of the electroweak ground state in the Standard Model and its extensions
Luca Di Luzio
2016-02-01
Full Text Available We review the formalism by which the tunnelling probability of an unstable ground state can be computed in quantum field theory, with special reference to the Standard Model of electroweak interactions. We describe in some detail the approximations implicitly adopted in such calculation. Particular attention is devoted to the role of scale invariance, and to the different implications of scale-invariance violations due to quantum effects and possible new degrees of freedom. We show that new interactions characterized by a new energy scale, close to the Planck mass, do not invalidate the main conclusions about the stability of the Standard Model ground state derived in absence of such terms.
Traces of Lorentz symmetry breaking in a Hydrogen atom at ground state
Borges, Luiz Henrique de Campos
2016-01-01
Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the Hydrogen atom are investigated. It is used standard Rayleigh-Schr\\"odinger perturbation theory in order to obtain the corrections to the the ground state energy and wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in reference Eur. Phys. J. C {\\bf 74}, 2937 (2014), where the Lorentz symmetry is broken in the electromagnetic sector.
Boundedness and convergence of perturbed corrections for helium-like ions in ground states
Zhao Yun-Hui; Hai Wen-Hua; Zhao Cheng-Lin; Luo Xiao-Bing
2008-01-01
Applying the improved Rayleigh-Schr(o)dinger perturbation theory based on an integral equation to helium-like ions in ground states and treating electron correlations as perturbations,we obtain the second-order corrections to wavefunctions consisting of a few terms and the third-order corrections to energicity.It is demonstrated that the corrected wavefunctions are bounded and quadratically integrable,and the corresponding perturbation series is convergent.The results clear off the previous distrust for the convergence in the quantum perturbation theory and show a reciprocal development on the quantum perturbation problem of the ground state helium-like systems.
Singlet Ground State Magnetism: III Magnetic Excitons in Antiferromagnetic TbP
Knorr, K.; Loidl, A.; Kjems, Jørgen
1981-01-01
The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined.......The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined....
Ground State Properties of Superheavy Nuclei in Macroscopic-Microscopic Model
ZHI Qi-Jun; REN Zhong-Zhou; ZHANG Xiao-Ping; ZHENG Qiang
2008-01-01
The ground state properties of superheavy nuclei are systematically calculated by the macroscopic-microscopic (MM) model with the Nilsson potential The calculations well produced the ground state binding energies,a-decay energies,and half lives of superheavy nuclei.The calculated results are systematically compared with available experimental data.The calculated results are also compared with theoretical results from other MM models and from relativistic mean-field model.The calculations and comparisons show that the MM model is reliable in superheavy region and that the MM model results are not very sensitive to the choice of microscopic single-particle potential.
Traces of Lorentz symmetry breaking in a hydrogen atom at ground state
Borges, L.H.C. [Universidade Federal do ABC, Centro de Ciencias Naturais e Humanas, Santo Andre, SP (Brazil); Barone, F.A. [IFQ-Universidade Federal de Itajuba, Itajuba, MG (Brazil)
2016-02-15
Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schroedinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector. (orig.)
Hancox, Cindy I; Doret, S Charles; Hummon, Matthew T; Krems, Roman V; Doyle, John M
2005-01-14
The Zeeman relaxation rate in cold collisions of Ti(3d(2)4s(2) 3F2) with He is measured. We find that collisional transfer of angular momentum is dramatically suppressed due to the presence of the filled 4s(2) shell. The degree of electronic interaction anisotropy, which is responsible for Zeeman relaxation, is estimated to be about 200 times smaller in the Ti-He complex than in He complexes with typical non-S-state atoms.
Structure and analytical potential energy function for the ground state of the BCx (x=0, -1)
Geng Zhen-Duo; Zhang Yan-Song; Fan Xiao-Wei; Lu Zhan-Sheng; Luo Gai-Xia
2006-01-01
In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data (αe, ωe and ωeXe) of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.
Stress states and moment rates of a two-asperity fault in the presence of viscoelastic relaxation
M. Dragoni
2015-02-01
Full Text Available A fault containing two asperities with different strengths is considered. The fault is embedded in a viscoelastic shear zone, subject to a constant strain rate by the motions of adjacent tectonic plates. The fault is modelled as a discrete dynamical system where the average values of stress, friction and slip on each asperity are considered. The state of the fault is described by three variables: the slip deficits of the asperities and the viscoelastic deformation. The system has four dynamic modes, for which the analytical solutions are calculated. The relationship between the state of the fault before a seismic event and the sequence of slipping modes in the event is enlightened. Since the moment rate depends on the number and sequence of slipping modes, the knowledge of the source function of an earthquake constrains the orbit of the system in the phase space. If the source functions of a larger number of consecutive earthquakes were known, the orbit could be constrained more and more and its evolution could be predicted with a smaller uncertainty. The model is applied to the 1964 Alaska earthquake, which was the effect of the failure of two asperities and for which a remarkable postseismic relaxation has been observed in the subsequent decades. The evolution of the system after the 1964 event depends on the state from which the event was originated, that is constrained by the observed moment rate. The possible durations of the interseismic interval and the possible moment rates of the next earthquake are calculated as functions of the initial state.
Carrier relaxation in (In,Ga)As quantum dots with magnetic field-induced anharmonic level structure
Kurtze, H.; Bayer, M. [Experimentelle Physik 2, TU Dortmund, D-44221 Dortmund (Germany)
2016-07-04
Sophisticated models have been worked out to explain the fast relaxation of carriers into quantum dot ground states after non-resonant excitation, overcoming the originally proposed phonon bottleneck. We apply a magnetic field along the quantum dot heterostructure growth direction to transform the confined level structure, which can be approximated by a Fock–Darwin spectrum, from a nearly equidistant level spacing at zero field to strong anharmonicity in finite fields. This changeover leaves the ground state carrier population rise time unchanged suggesting that fast relaxation is maintained upon considerable changes of the level spacing. This corroborates recent models explaining the relaxation by polaron formation in combination with quantum kinetic effects.
Theoretical Studies on Thermal Decomposition of Benzoyl Peroxide in Ground State
SUN Cheng-ke; YANG Si-ya; LIN Xue-fei; MA Si-yu; LI Zong-he
2003-01-01
Systematic studies of the thermal decomposition mechanism of benzoyl peroxide(BPO) in ground state, leading to various intermediates, products and the potential energy surface(PES) of possible dissociation reactions were made computationally. The structures of the transition states and the activation energies for all the paths causing the formation of the reaction products mentioned above were calculated by the AM1 semi-empirical method. This method is shown to to be one predict correctly the preferred pathway for the title reaction. It has been found that in ground state, the thermal decomposition of benzoyl peroxide has two kinds of paths. The first pathway PhC(O)O-OC(O)Ph→PhC(O)O*→Ph*+CO2 produces finally phenyl radicals and carbon dioxide. And the second pathway PhC(O)OO-C(O)Ph→PhC(O)OO*+PhC(O)*→PhC(O)*+O2→Ph*+CO+O2, via which the reaction takes place only in two steps, produces oxygen and PhC(O)* radicals, and the further thermal dissociation of PhC(O)* is quite difficult because of the high activation energy in ground state. The calculated activation energies and reaction enthalpies are in good agreement with the experimental values. The research results also show that also the thermal dissociation process of the two bonds or the three bonds for the benzoyl peroxide doesn′t take place in ground state.
Seif, W M; Refaie, A I
2015-01-01
The ground-state spin and parity of a formed daughter in the radioactive Alpha-emitter is expected to influence the preformation probability of the Alpha and daughter clusters inside it. We investigate the Alpha and daughter preformation probability inside odd-A and doubly-odd radioactive nuclei when the daughter and parent are of different spin and/or parity. We consider only the ground-state to ground-state unfavored decays. This is to extract precise information about the effect of the difference in the ground states spin-parity of the involved nuclei far away any influences from the excitation energy if the decays are coming from isomeric states. The calculations are done for 161 Alpha-emitters, with Z=65-112 and N=84-173, in the framework of the extended cluster model, with WKB penetrability and assault frequency. We used a Hamiltonian energy density scheme based on Skyrme-SLy4 interaction to compute the interaction potential. The Alpha plus cluster preformation probability is extracted from the calculat...
Systematic study of α preformation probability of nuclear isomeric and ground states
Sun, Xiao-Dong; Wu, Xi-Jun; Zheng, Bo; Xiang, Dong; Guo, Ping; Li, Xiao-Hua
2017-01-01
In this paper, based on the two-potential approach combining with the isospin dependent nuclear potential, we systematically compare the α preformation probabilities of odd-A nuclei between nuclear isomeric states and ground states. The results indicate that during the process of α particle preforming, the low lying nuclear isomeric states are similar to ground states. Meanwhile, in the framework of single nucleon energy level structure, we find that for nuclei with nucleon number below the magic numbers, the α preformation probabilities of high-spin states seem to be larger than low ones. For nuclei with nucleon number above the magic numbers, the α preformation probabilities of isomeric states are larger than those of ground states. Supported by National Natural Science Foundation of China (11205083), Construct Program of Key Discipline in Hunan Province, Research Foundation of Education Bureau of Hunan Province, China (15A159), Natural Science Foundation of Hunan Province, China (2015JJ3103, 2015JJ2123), Innovation Group of Nuclear and Particle Physics in USC, Hunan Provincial Innovation Foundation for Postgraduate (CX2015B398)
Mukherjee, Sutirtha; Mandal, Sudhansu
The internal structure and topology of the ground states for fractional quantum Hall effect (FQHE) are determined by the relative angular momenta between all the possible pairs of electrons. Laughlin wave function is the only known microscopic wave function for which these relative angular momenta are homogeneous (same) for any pair of electrons and depend solely on the filling factor. Without invoking any microscopic theory, considering only the relationship between number of flux quanta and particles in spherical geometry, and allowing the possibility of inhomogeneous (different) relative angular momenta between any two electrons, we develop a general method for determining a closed-form ground state wave function for any incompressible FQHE state. Our procedure provides variationally obtained very accurate wave functions, yet having simpler structure compared to any other known complex microscopic wave functions for the FQHE states. This method, thus, has potential in predicting a very accurate ground state wave function for the puzzling states such as the state at filling fraction 5/2. We acknowledge support from Department of Science and Technology, India.
Structures of 17F and 17O, 17Ne and 17N in the Ground State and the First Excited State
张虎勇; 沈文庆; 任中洲; 马余刚; 陈金根; 蔡翔舟; 卢照辉; 钟晨; 郭威; 魏义彬; 周星飞; 马国亮; 王鲲
2003-01-01
The structures of two couples of mirror nuclei 17 F and 17 O, 17 Ne and 17 N in the ground state and in the first excited state are investigated using the relativistic mean-field approach. Two-proton halo in 17Ne in the first excited state and in the ground state and two-neutron halo in 17N in the first excited state are suggested.Meanwhile, one-proton halo in 17 F in the first excited state and one-neutron halo in 17 O in the first excited state are also suggested. The skin structure appears in 17F and 17N in the ground state.
Generalized isotropic Lipkin-Meshkov-Glick models: ground state entanglement and quantum entropies
Carrasco, José A.; Finkel, Federico; González-López, Artemio; Rodríguez, Miguel A.; Tempesta, Piergiulio
2016-03-01
We introduce a new class of generalized isotropic Lipkin-Meshkov-Glick models with \\text{su}(m+1) spin and long-range non-constant interactions, whose non-degenerate ground state is a Dicke state of \\text{su}(m+1) type. We evaluate in closed form the reduced density matrix of a block of L spins when the whole system is in its ground state, and study the corresponding von Neumann and Rényi entanglement entropies in the thermodynamic limit. We show that both of these entropies scale as alog L when L tends to infinity, where the coefficient a is equal to (m - k)/2 in the ground state phase with k vanishing \\text{su}(m+1) magnon densities. In particular, our results show that none of these generalized Lipkin-Meshkov-Glick models are critical, since when L\\to ∞ their Rényi entropy R q becomes independent of the parameter q. We have also computed the Tsallis entanglement entropy of the ground state of these generalized \\text{su}(m+1) Lipkin-Meshkov-Glick models, finding that it can be made extensive by an appropriate choice of its parameter only when m-k≥slant 3 . Finally, in the \\text{su}(3) case we construct in detail the phase diagram of the ground state in parameter space, showing that it is determined in a simple way by the weights of the fundamental representation of \\text{su}(3) . This is also true in the \\text{su}(m+1) case; for instance, we prove that the region for which all the magnon densities are non-vanishing is an (m + 1)-simplex in {{{R}}m} whose vertices are the weights of the fundamental representation of \\text{su}(m+1) .
The ground state of medium-heavy nuclei with non central forces
Fabrocini, A
1997-01-01
We study microscopically the ground state properties of 16O and 40Ca nuclei within correlated basis function theory. A truncated version of the realistic Urbana v14 (U14) potential, without momentum dependent terms, is adopted with state dependent correlations having spin, isospin and tensor components. Fermi hypernetted chain integral equations and single operator chain approximation are used to evaluate one- and two-body densities and ground state energy. The results are in good agreement with the available variational MonteCarlo data, providing a first substantial check for the accuracy of the cluster expansion method with state dependent correlations. The finite nuclei treatment of non central interactions and correlations has, at least, the same level of accuracy as in infinite nuclear matter. The binding energy for the full U14+TNI interaction is computed, addressing its small momentum dependent contributions in local density approximation. The nuclei are underbound by about 1 MeV per nucleon. Further e...
Laser cooling a neutral atom to the three-dimensional vibrational ground state of an optical tweezer
Kaufman, Adam M; Regal, Cindy A
2012-01-01
We report three-dimensional ground state cooling of a single neutral atom in an optical tweezer. After employing Raman sideband cooling for 33 ms, we measure via sideband spectroscopy a three-dimensional ground state occupation of ~90%. Ground state neutral atoms in optical tweezers will be instrumental in numerous quantum logic applications and for nanophotonic interfaces that require a versatile platform for storing, moving, and manipulating ultracold single neutral atoms.
Kleinlein, Claudia; Zheng, Shao-Liang; Betley, Theodore A.
2017-04-24
Three ferric dipyrromethene complexes featuring different ancillary ligands were synthesized by one electron oxidation of ferrous precursors. Four-coordinate iron complexes of the type (^{Ar}L)FeX_{2} [^{Ar}L = 1,9-(2,4,6-Ph_{3}C_{6}H_{2})_{2}-5-mesityldipyrromethene] with X = Cl or ^{t}BuO were prepared and found to be high-spin (S = 5/2), as determined by superconducting quantum interference device magnetometry, electron paramagnetic resonance, and ^{57}Fe Mössbauer spectroscopy. The ancillary ligand substitution was found to affect both ground state and excited properties of the ferric complexes examined. While each ferric complex displays reversible reduction and oxidation events, each alkoxide for chloride substitution results in a nearly 600 mV cathodic shift of the Fe^{III/II} couple. The oxidation event remains largely unaffected by the ancillary ligand substitution and is likely dipyrrin-centered. While the alkoxide substituted ferric species largely retain the color of their ferrous precursors, characteristic of dipyrrin-based ligand-to-ligand charge transfer (LLCT), the dichloride ferric complex loses the prominent dipyrrin chromophore, taking on a deep green color. Time-dependent density functional theory analyses indicate the weaker-field chloride ligands allow substantial configuration mixing of ligand-to-metal charge transfer into the LLCT bands, giving rise to the color changes observed. Furthermore, the higher degree of covalency between the alkoxide ferric centers is manifest in the observed reactivity. Delocalization of spin density onto the tert-butoxide ligand in (^{Ar}L)FeCl(O^{t}Bu) is evidenced by hydrogen atom abstraction to yield (^{Ar}L)FeCl and HOtBu in the presence of substrates containing weak C–H bonds, whereas the chloride (^{Ar}L)FeCl_{2} analogue does not react under these conditions.
Magnetostriction-driven ground-state stabilization in 2H perovskites
Porter, D. G.; Senn, M. S.; Khalyavin, D. D.; Cortese, A.; Waterfield-Price, N.; Radaelli, P. G.; Manuel, P.; zur-Loye, H.-C.; Mazzoli, C.; Bombardi, A.
2016-10-01
The magnetic ground state of Sr3A RuO6 , with A =(Li ,Na ) , is studied using neutron diffraction, resonant x-ray scattering, and laboratory characterization measurements of high-quality crystals. Combining these results allows us to observe the onset of long-range magnetic order and distinguish the symmetrically allowed magnetic models, identifying in-plane antiferromagnetic moments and a small ferromagnetic component along the c axis. While the existence of magnetic domains masks the particular in-plane direction of the moments, it has been possible to elucidate the ground state using symmetry considerations. We find that due to the lack of local anisotropy, antisymmetric exchange interactions control the magnetic order, first through structural distortions that couple to in-plane antiferromagnetic moments and second through a high-order magnetoelastic coupling that lifts the degeneracy of the in-plane moments. The symmetry considerations used to rationalize the magnetic ground state are very general and will apply to many systems in this family, such as Ca3A RuO6 , with A =(Li ,Na ) , and Ca3LiOsO6 whose magnetic ground states are still not completely understood.
On the ground state energy of the delta-function Fermi gas
Tracy, Craig A.; Widom, Harold
2016-10-01
The weak coupling asymptotics to order γ of the ground state energy of the delta-function Fermi gas, derived heuristically in the literature, is here made rigorous. Further asymptotics are in principle computable. The analysis applies to the Gaudin integral equation, a method previously used by one of the authors for the asymptotics of large Toeplitz matrices.
Patterns of the ground states in the presence of random interactions : Nucleon systems
Zhao, YM; Arima, A; Shimizu, N; Ogawa, K; Yoshinaga, N; Scholten, O
2004-01-01
We present our results on properties of ground states for nucleonic systems in the presence of random two-body interactions. In particular, we calculate probability distributions for parity, seniority, spectroscopic (i.e., in the laboratory frame) quadrupole moments, and discuss a clustering in the
Ground states for a modified capillary surface equation in weighted Orlicz-Sobolev space
Guoqing Zhang
2015-03-01
Full Text Available In this article, we prove a compact embedding theorem for the weighted Orlicz-Sobolev space of radially symmetric functions. Using the embedding theorem and critical points theory, we prove the existence of multiple radial solutions and radial ground states for the following modified capillary surface equation $$\\displaylines{ -\\operatorname{div}\\Big(\\frac{|\
Surface Gap Soliton Ground States for the Nonlinear Schr\\"{o}dinger Equation
Dohnal, Tomáš; Reichel, Wolfgang
2010-01-01
We consider the nonlinear Schr\\"{o}dinger equation $(-\\Delta +V(x))u = \\Gamma(x) |u|^{p-1}u$, $x\\in \\R^n$ with $V(x) = V_1(x) \\chi_{\\{x_1>0\\}}(x)+V_2(x) \\chi_{\\{x_10\\}}(x)+\\Gamma_2(x) \\chi_{\\{x_1<0\\}}(x)$ and with $V_1, V_2, \\Gamma_1, \\Gamma_2$ periodic in each coordinate direction. This problem describes the interface of two periodic media, e.g. photonic crystals. We study the existence of ground state $H^1$ solutions (surface gap soliton ground states) for $0<\\min \\sigma(-\\Delta +V)$. Using a concentration compactness argument, we provide an abstract criterion for the existence based on ground state energies of each periodic problem (with $V\\equiv V_1, \\Gamma\\equiv \\Gamma_1$ and $V\\equiv V_2, \\Gamma\\equiv \\Gamma_2$) as well as a more practical criterion based on ground states themselves. Examples of interfaces satisfying these criteria are provided. In 1D it is shown that, surprisingly, the criteria can be reduced to conditions on the linear Bloch waves of the operators $-\\tfrac{d^2}{dx^2} +V_1(x)$ an...
Johnsen, Kristinn; Yngvason, Jakob
1996-01-01
and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...
Effect of spin-orbit coupling on the ground state structure of mercury
Mishra, Vinayak; Gyanchandani, Jyoti; Chaturvedi, Shashank; Sikka, S. K.
2014-05-01
Near zero kelvin ground state structure of mercury is the body centered tetragonal (BCT) structure (β Hg). However, in all previously reported density functional theory (DFT) calculations, either the rhombohedral or the HCP structure has been found to be the ground state structure. Based on the previous calculations it was predicted that the correct treatment of the SO effects would improve the result. We have performed FPLAPW calculations, with and without inclusion of the SO coupling, for determining the ground state structure. These calculations determine rhombohedral structure as the ground state structure instead of BCT structure. The calculations, without inclusion of SO effect, predict that the energies of rhombohedral and BCT structures are very close to each other but the energy of rhombohedral structure is lower than that of BCT structure at ambient as well as high pressure. On the contrary, the SO calculations predict that though at ambient conditions the rhombohedral structure is the stable structure but on applying a pressure of 3.2 GPa, the BCT structure becomes stable. Hence, instead of predicting the stability of BCT structure at zero pressure, the SO calculations predict its stability at 3.2 GPa. This small disagreement is expected when the energy differences between the structures are small.
Complete $\\alpha^6\\,m$ corrections to the ground state of H$_2$
Puchalski, Mariusz; Czachorowski, Pawel; Pachucki, Krzysztof
2016-01-01
We perform the calculation of all relativistic and quantum electrodynamic corrections of the order of $\\alpha^6\\,m$ to the ground electronic state of a hydrogen molecule and present improved results for the dissociation and the fundamental transitions energies. These results open the window for the high-precision spectroscopy of H$_2$ and related low-energy tests of fundamental interactions.
A New Method for the Atomic Ground-State Energy in the Screened Coulomb Potential
YU Peng-Peng; GUO Hua
2001-01-01
The new method proposed recently by Friedberg,Lee and Zhao is applied to the derivation of the atomic ground-state energy with the inclusion of the screening effect.The present results are compared with those obtained in the pure Coulomb potential and by the variational approach.The overall good results are obtained with this new method.``
Ground-state and Pairing Properties of Pr Isotopes in RMF Theory
2002-01-01
The ground-state and pairing properties of Pr (Z=59) isotopes have been investigated in therelativistic mean-field (RMF). The pairing correlation is studied in Bardeen-Cooper-Schrieffer (BCS) approximation and the pairingforces are taken to be isospin dependent. The ’blocking’ method is adopted to deal with unpaired odd
A Simple Volcano Potential with an Analytic, Zero-Energy, Ground State
Nieto, Michael Martin
2000-01-01
We describe a simple volcano potential, which is supersymmetric and has an analytic, zero-energy, ground state. (The KK modes are also analytic.) It is an interior harmonic oscillator potential properly matched to an exterior angular momentum-like tail. Special cases are given to elucidate the physics, which may be intuitively useful in studies of higher-dimensional gravity.
Theoretical study of the ground state of (EDO-TTF)(2)PF6
Linker, Gerrit-Jan; van Duijnen, Piet Th.; van Loosdrecht, Paul H.M.; Broer, Ria
2015-01-01
In this paper we present a theoretical study of the nature of the ground state of the (EDO-TTF)(2)PF6 charge transfer salt by using ab initio quantum chemical theory for clusters in vacuum, for embedded clusters and for the periodic system. Exemplary for other organic charge transfer systems, we sho
The ground state energy of the mean field spin glass model
Koukiou, Flora
2008-01-01
From the study of a functional equation of Gibbs measures we calculate the limiting free energy of the Sherrington-Kirkpatrick spin glass model at a particular value of (low) temperature. This implies the following lower bound for the ground state energy $\\epsilon_0$ \\[\\epsilon_0\\geq -0.7833...,\\] close to the replica symmetry breaking and numerical simulations values.
Soluble and stable heptazethrenebis(dicarboximide) with a singlet open-shell ground state
Sun, Zhe
2011-08-10
A soluble and stable heptazethrene derivative was synthesized and characterized for the first time. This molecule exhibits a singlet biradical character in the ground state, which is the first case among zethrene homologue series. Exceptional stability of this heptazethrenebis(dicarboximide) raises the likelihood of its practical applications in materials science. © 2011 American Chemical Society.
Ab initio organic chemistry : a survey of ground- and excited states and aromaticity
Havenith, R.W.A.
2001-01-01
This thesis describes the application of quantum mechanical methods on organic chemistry. The ground- and excited states of functionalized oligo(cyclohexylidenes) have been explored as in function of chain length, conformation and substitution. VB theory has been used to study the effect of cyc
Transient state of polarization in optical ground wire caused by lightning and impulse current
Kurono, Masahiro; Isawa, K.; Kuribara, Masayuki
1996-08-01
This paper describes a transient state of polarization in an optical ground wire (OPGW) theoretically, experimentally and with field measurements in lightning conditions, which is considered one of the fastest phenomena of polarization fluctuations in the natural environment. These characteristics will be required for optical coherent communication for utilities in future and for application to sensing of lightning with OPGW.
Positive and ground state solutions for the critical Klein-Gordon-Maxwell system with potentials
Carriao, Paulo C; Miyagaki, Olimpio H
2010-01-01
In this paper we study a class of Klein-Gordon-Maxwell system when the nonlinearity exhibits critical growth. First we prove both existence and ground state solutions for this system with a periodic potencial V, and then we show the existence in the case that a nonperiodic potencial V is introduced.
The magnetic structure on the ground state of the equilateral triangular spin tube
Matsui, Kazuki; Goto, Takayuki; Manaka, Hirotaka; Miura, Yoko
2016-12-01
The ground state of the frustrated equilateral triangular spin tube CsCrF4 is still hidden behind a veil though NMR spectrum broaden into 2 T at low temperature. In order to investigate the spin structure in an ordered state by 19F-NMR, we have determined the anisotropic hyperfine coupling tensors for each three fluorine sites in the paramagnetic state. The measurement field was raised up to 10 T to achieve highest resolution. The preliminary analysis using the obtained hyperfine tensors has shown that the archetypal 120°-type structure in ab-plane does not accord with the NMR spectra of ordered state.
Ground-State Entanglement and Mixture in an XXZ Spin Chain
WANG Cheng-Zhi; LI Chun-Xian; GUO Guang-Can
2005-01-01
@@ We study the pairwise entanglement and mixture of a three-qubit XXZ spin chain in the ground state in thepresence of an external magnetic field B. The effects of the magnetic field, the anisotropy and the temperature on the entanglement and mixture are considered, and entanglement versus the mixture of all the two-spin states is investigated. We find that the maximal entangled mixed state can be obtained in the considered system by controlling the magnetic field. Our results provide another way to generate maximally entangled mixed states.
Ground-state phase diagram of the Kondo lattice model on triangular-to-kagome lattices
Akagi, Yutaka; Motome, Yukitoshi
2012-01-01
We investigate the ground-state phase diagram of the Kondo lattice model with classical localized spins on triangular-to-kagome lattices by using a variational calculation. We identify the parameter regions where a four-sublattice noncoplanar order is stable with a finite spin scalar chirality while changing the lattice structure from triangular to kagome continuously. Although the noncoplanar spin states appear in a wide range of parameters, the spin configurations on the kagome network beco...
Ground state of medium-heavy doubly-closed shell nuclei in correlated basis function theory
Bisconti, C; Có, G; Fabrocini, A
2006-01-01
The correlated basis function theory is applied to the study of medium-heavy doubly closed shell nuclei with different wave functions for protons and neutrons and in the jj coupling scheme. State dependent correlations including tensor correlations are used. Realistic two-body interactions of Argonne and Urbana type, together with three-body interactions have been used to calculate ground state energies and density distributions of the 12C, 16O, 40Ca, 48Ca and 208Pb nuclei.
Generalized Klein-Gordon models: Behavior around the ground state condensate
Kuetche, Victor K.
2014-07-01
In this work, we investigate the balance between the nonlinear and linear interaction energy of an interparticle anharmonic system in the vicinity of the ground state condensate. As a result, we find that the nonlinear interaction energy is very significant in the vicinity of each degree of freedom. We address some potential applications of the findings to miscellaneous areas of interests such as soliton theory, hydrodynamics, solid state physics, ferromagnetic and ferroelectric domain walls, condensed matter physics, and particle physics, among others.
Generalized Klein-Gordon models: behavior around the ground state condensate.
Kuetche, Victor K
2014-07-01
In this work, we investigate the balance between the nonlinear and linear interaction energy of an interparticle anharmonic system in the vicinity of the ground state condensate. As a result, we find that the nonlinear interaction energy is very significant in the vicinity of each degree of freedom. We address some potential applications of the findings to miscellaneous areas of interests such as soliton theory, hydrodynamics, solid state physics, ferromagnetic and ferroelectric domain walls, condensed matter physics, and particle physics, among others.
Evolution of the Hox gene complex from an evolutionary ground state.
Gehring, Walter J; Kloter, Urs; Suga, Hiroshi
2009-01-01
In this chapter, we consider the question of how the ordered clusters of Hox genes arose during evolution. Since ordered Hox clusters are found in all major superphyla, we have to assume that the Hox clusters arose before the Cambrian "explosion" giving rise to all of these taxa. Based on his studies of the bithorax complex (BX-C) in Drosophila Lewis considered the ground state to be the mesothoracic segment (T2) since the deletion of all of the genes of the BX-C leads to a transformation of all segments from T3 to A8/9 (the last abdominal segment) into T2 segments. We define the developmental ground state genetically, by assuming that loss-of-function mutants lead to transformations toward the ground state, whereas gain-of-function mutants lead to homeotic transformations away from the ground state. By this definition, T2 also represents the developmental ground state, if one includes the anterior genes, that is, those of the Antennapedia complex. We have reconstructed the evolution of the Hox cluster on the basis of known genetic mechanisms which involve unequal crossover and lead from an urhox gene, first to an anterior and a posterior gene and subsequently to intermediate genes which are progressively inserted, between the anterior and posterior genes. These intermediate genes are recombinant due to unequal crossover, whereas the anterior and posterior genes are not affected and therefore had the longest time to diverge from the urhox gene. The molecular phylogenetic analysis strongly supports this model. We consider the ground state to be both developmental and evolutionary and to represent the prototypic body segment. It corresponds to T2 and is specified by Antennapedia or Hox6, respectively. Experiments in the mouse also suggest that the ground state is a thoracic segment. Evolution leads from the prototypic segment to segmental divergence in both the anterior and posterior direction. The most anterior head and tail segments are specified by homeobox genes
Wang, Xianlong, E-mail: WangXianlong@uestc.edu.cn, E-mail: pbeckman@brynmawr.edu [Key Laboratory for NeuroInformation of Ministry of Education, School of Life Science and Technology, University of Electronic Science and Technology of China, 4 North Jianshe Rd., 2nd Section, Chengdu 610054 (China); Mallory, Frank B. [Department of Chemistry, Bryn Mawr College, 101 North Merion Ave., Bryn Mawr, Pennsylvania 19010-2899 (United States); Mallory, Clelia W. [Department of Chemistry, Bryn Mawr College, 101 North Merion Ave., Bryn Mawr, Pennsylvania 19010-2899 (United States); Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323 (United States); Odhner, Hosanna R.; Beckmann, Peter A., E-mail: WangXianlong@uestc.edu.cn, E-mail: pbeckman@brynmawr.edu [Department of Physics, Bryn Mawr College, 101 North Merion Ave., Bryn Mawr, Pennsylvania 19010-2899 (United States)
2014-05-21
We report ab initio density functional theory electronic structure calculations of rotational barriers for t-butyl groups and their constituent methyl groups both in the isolated molecules and in central molecules in clusters built from the X-ray structure in four t-butyl aromatic compounds. The X-ray structures have been reported previously. We also report and interpret the temperature dependence of the solid state {sup 1}H nuclear magnetic resonance spin-lattice relaxation rate at 8.50, 22.5, and 53.0 MHz in one of the four compounds. Such experiments for the other three have been reported previously. We compare the computed barriers for methyl group and t-butyl group rotation in a central target molecule in the cluster with the activation energies determined from fitting the {sup 1}H NMR spin-lattice relaxation data. We formulate a dynamical model for the superposition of t-butyl group rotation and the rotation of the t-butyl group's constituent methyl groups. The four compounds are 2,7-di-t-butylpyrene, 1,4-di-t-butylbenzene, 2,6-di-t-butylnaphthalene, and 3-t-butylchrysene. We comment on the unusual ground state orientation of the t-butyl groups in the crystal of the pyrene and we comment on the unusually high rotational barrier of these t-butyl groups.
I. V. Glazunov
2016-01-01
Full Text Available The use of passive shutters to control the duration of the light pulses is an important aspect in the miniature and microchip lasers. One of the key spectroscopic characteristics which determine the properties of the material, which can be used as a passive shutter is relaxation time of its bleached state.We describe a device for determination of relaxation time of the bleached state in optical materials by the «pump-probe» method in the sub-μs time domain. This device allows one to determine relaxation times for materials which absorb at the light wavelength of 1.5 μm, e.g., materials doped with cobalt ions Co2+. The results of test examinations of the device are described, and the relaxation time of the bleached state of Co2+ ions is measured for a novel material – transparent glass-ceramics with Co2+:Ga2 O3 nanophase – amounting to 190 ± 6 ns.
Logan D Andrews
2013-07-01
Full Text Available Enzymes stabilize transition states of reactions while limiting binding to ground states, as is generally required for any catalyst. Alkaline Phosphatase (AP and other nonspecific phosphatases are some of Nature's most impressive catalysts, achieving preferential transition state over ground state stabilization of more than 10²²-fold while utilizing interactions with only the five atoms attached to the transferred phosphorus. We tested a model that AP achieves a portion of this preference by destabilizing ground state binding via charge repulsion between the anionic active site nucleophile, Ser102, and the negatively charged phosphate monoester substrate. Removal of the Ser102 alkoxide by mutation to glycine or alanine increases the observed Pi affinity by orders of magnitude at pH 8.0. To allow precise and quantitative comparisons, the ionic form of bound P(i was determined from pH dependencies of the binding of Pi and tungstate, a P(i analog lacking titratable protons over the pH range of 5-11, and from the ³¹P chemical shift of bound P(i. The results show that the Pi trianion binds with an exceptionally strong femtomolar affinity in the absence of Ser102, show that its binding is destabilized by ≥10⁸-fold by the Ser102 alkoxide, and provide direct evidence for ground state destabilization. Comparisons of X-ray crystal structures of AP with and without Ser102 reveal the same active site and P(i binding geometry upon removal of Ser102, suggesting that the destabilization does not result from a major structural rearrangement upon mutation of Ser102. Analogous Pi binding measurements with a protein tyrosine phosphatase suggest the generality of this ground state destabilization mechanism. Our results have uncovered an important contribution of anionic nucleophiles to phosphoryl transfer catalysis via ground state electrostatic destabilization and an enormous capacity of the AP active site for specific and strong recognition of the
McNamara, James W; Li, Amy; Lal, Sean; Bos, J Martijn; Harris, Samantha P; van der Velden, Jolanda; Ackerman, Michael J; Cooke, Roger; Dos Remedios, Cristobal G
2017-01-01
The "super-relaxed state" (SRX) of myosin represents a 'reserve' of motors in the heart. Myosin heads in the SRX are bound to the thick filament and have a very low ATPase rate. Changes in the SRX are likely to modulate cardiac contractility. We previously demonstrated that the SRX is significantly reduced in mouse cardiomyocytes lacking cardiac myosin binding protein-C (cMyBP-C). Here, we report the effect of mutations in the cMyBP-C gene (MYBPC3) using samples from human patients with hypertrophic cardiomyopathy (HCM). Left ventricular (LV) samples from 11 HCM patients were obtained following myectomy surgery to relieve LV outflow tract obstruction. HCM samples were genotyped as either MYBPC3 mutation positive (MYBPC3mut) or negative (HCMsmn) and were compared to eight non-failing donor hearts. Compared to donors, only MYBPC3mut samples display a significantly diminished SRX, characterised by a decrease in both the number of myosin heads in the SRX and the lifetime of ATP turnover. These changes were not observed in HCMsmn samples. There was a positive correlation (p requirements, a reduced SRX may be an important disease mechanism in patients with MYBPC3 mutations.
Pham, Tran N; Watson, Simon A; Edwards, Andrew J; Chavda, Manisha; Clawson, Jacalyn S; Strohmeier, Mark; Vogt, Frederick G
2010-10-04
Solid-state NMR (SSNMR) can provide detailed structural information about amorphous solid dispersions of pharmaceutical small molecules. In this study, the ability of SSNMR experiments based on dipolar correlation, spin diffusion, and relaxation measurements to characterize the structure of solid dispersions is explored. Observation of spin diffusion effects using the 2D (1)H-(13)C cross-polarization heteronuclear correlation (CP-HETCOR) experiment is shown to be a useful probe of association between the amorphous drug and polymer that is capable of directly proving glass solution formation. Dispersions of acetaminophen and indomethacin in different polymers are examined using this approach, as well as (1)H double-quantum correlation experiments to probe additional structural features. (1)H-(19)F CP-HETCOR serves a similar role for fluorinated drug molecules such as diflunisal in dispersions, providing a rapid means to prove the formation of a glass solution. Phase separation is detected using (13)C, (19)F, and (23)Na-detected (1)H T(1) experiments in crystalline and amorphous solid dispersions that contain small domains. (1)H T(1) measurements of amorphous nanosuspensions of trehalose and dextran illustrate the ability of SSNMR to detect domain size effects in dispersions that are not glass solutions via spin diffusion effects. Two previously unreported amorphous solid dispersions involving up to three components and containing voriconazole and telithromycin are analyzed using these experiments to demonstrate the general applicability of the approach.
The dispersed fluorescence spectrum of NaAr - Ground and excited state potential curves
Tellinghuisen, J.; Ragone, A.; Kim, M. S.; Auerbach, D. J.; Smalley, R. E.; Wharton, L.; Levy, D. H.
1979-01-01
Potential curves for the ground state and the first excited state of NaAr were determined. The van der Waals molecule NaAr was prepared by supersonic free jet expansion of a mixture of sodium, argon, and helium. The electronic transition from the ground state to the first excited state A2pi was excited by a tunable dye laser and the resulting fluorescence was studied. The dispersed fluorescence spectra show discrete and diffuse features, corresponding to transitions from excited vibrational levels of the A state to bound and unbound levels of the x state. The characteristic reflection structure in the bound-free spectra permits an unambiguous assignment of the vibrational numbering in the A state, and this assignment together with previously measured spectroscopic constants are used to calculate the potential curve of the A state. The discrete structure in the fluorescence spectra is used to determine the potential curve of the x state in the well region, and the repulsive part of the X curve is then deduced through trial-and-error simulation of the bound-free spectra.
Rajak, A.; Chakrabarti, B. K.
2014-09-01
Here we first discuss briefly the quantum annealing technique. We then study the quantum annealing of Sherrington-Kirkpatrick spin glass model with the tuning of both transverse and longitudinal fields. Both the fields are time-dependent and vanish adiabatically at the same time, starting from high values. We solve, for rather small systems, the time-dependent Schrodinger equation of the total Hamiltonian by employing a numerical technique. At the end of annealing we obtain the final state having high overlap with the exact ground state(s) of classical spin glass system (obtained independently).
Ground-state kinetics of bistable redox-active donor-acceptor mechanically interlocked molecules.
Fahrenbach, Albert C; Bruns, Carson J; Li, Hao; Trabolsi, Ali; Coskun, Ali; Stoddart, J Fraser
2014-02-18
The ability to design and confer control over the kinetics of theprocesses involved in the mechanisms of artificial molecular machines is at the heart of the challenge to create ones that can carry out useful work on their environment, just as Nature is wont to do. As one of the more promising forerunners of prototypical artificial molecular machines, chemists have developed bistable redox-active donor-acceptor mechanically interlocked molecules (MIMs) over the past couple of decades. These bistable MIMs generally come in the form of [2]rotaxanes, molecular compounds that constitute a ring mechanically interlocked around a dumbbell-shaped component, or [2]catenanes, which are composed of two mechanically interlocked rings. As a result of their interlocked nature, bistable MIMs possess the inherent propensity to express controllable intramolecular, large-amplitude, and reversible motions in response to redox stimuli. In this Account, we rationalize the kinetic behavior in the ground state for a large assortment of these types of bistable MIMs, including both rotaxanes and catenanes. These structures have proven useful in a variety of applications ranging from drug delivery to molecular electronic devices. These bistable donor-acceptor MIMs can switch between two different isomeric states. The favored isomer, known as the ground-state co-conformation (GSCC) is in equilibrium with the less favored metastable state co-conformation (MSCC). The forward (kf) and backward (kb) rate constants associated with this ground-state equilibrium are intimately connected to each other through the ground-state distribution constant, KGS. Knowing the rate constants that govern the kinetics and bring about the equilibration between the MSCC and GSCC, allows researchers to understand the operation of these bistable MIMs in a device setting and apply them toward the construction of artificial molecular machines. The three biggest influences on the ground-state rate constants arise from
Ground and Excited States Of OH(-)(H2O)n Clusters.
Zanuttini, David; Gervais, Benoit
2015-07-23
We present an ab initio study of OH(-)(H2O)n (n = 1-7) clusters in their lowest three singlet and two triplet electronic states, calculated with the RASPT2 method. Minimum energy structures were obtained by geometry optimization for both (a) the 1(1)Σ(+) ground state and (b) the 1(3)Π excited state. From these structures, vertical detachment energies (VDEs), transition energies, and atomic charges were calculated. (a) We found that ground-state geometries present the hydroxide at the surface, accepting three and four H bonds from water. The excess charge is strongly stabilized by water up to a VDE of 6.7 eV for n = 7. Bound singlet excited states for ground-state geometries exist for n ≥ 3, and their VDE increases up to 1 eV for n = 7. (b) The 1(3)Π state equilibrium geometries completely differ from the ground-state geometries. They are characterized by the hydroxide acting as a single H bond donor to a water molecule, which then donates a H-bond to two others, forming a "tree" pattern. All minimum energy structures present this "tree" pattern and a constant total number of 2n - 2 H bonds, or equivalently 3 dangling hydrogens. The excess charge stabilizes from n = 2 and goes mainly at the surface, on the dangling hydrogens of water. An almost neutral OH radical is then formed. Resulting structural resemblances with the neutral system make the VDEs of the first excited states weakly geometry dependent but size sensitive because of additive polarization effects. In contrast, the 1(1)Σ(+) state at the 1(3)Π geometries is strongly sensitive to structural patterns. We bring out existing correlations between these patterns and the corresponding 1(1)Σ(+) state energy increase, which leads to couplings with excited states and possibly to an inversion of the state energy order. From these assessments, we propose a scenario for recombination of aqueous hydroxide following excitation in a charge-transfer-to-solvent state.
Radon concentrations in ground and drinking water in the state of Chihuahua, Mexico.
Villalba, L; Colmenero Sujo, L; Montero Cabrera, M E; Cano Jiménez, A; Rentería Villalobos, M; Delgado Mendoza, C J; Jurado Tenorio, L A; Dávila Rangel, I; Herrera Peraza, E F
2005-01-01
This paper reports (222)Rn concentrations in ground and drinking water of nine cities of Chihuahua State, Mexico. Fifty percent of the 114 sampled wells exhibited (222)Rn concentrations exceeding 11Bq/L, the maximum contaminant level (MCL) recommended by the USEPA. Furthermore, around 48% (123 samples) of the tap-water samples taken from 255 dwellings showed radon concentrations over the MCL. There is an apparent correlation between total dissolved solids and radon concentration in ground-water. The high levels of (222)Rn found may be entirely attributed to the nature of aquifer rocks.
Ground-state properties of K-isotopes from laser and $\\beta$-NMR spectroscopy
Lievens, P; Rajabali, M M; Krieger, A R
By combining high-resolution laser spectroscopy with $\\beta$-NMR spectroscopy on polarized K-beams we aim to establish the ground-state spins and magnetic moments of the neutron-rich $^{48,49,50,51}$K isotopes from N=29 to N=32. Spins and magnetic moments of the odd-K isotopes up to N=28 reveal an inversion of the ground-state, from the normal $\\,{I}$=3/2 ($\\pi{d}_{3/2}^{-1}$) in $^{41-45}$K$\\to\\,{I}$=1/2 ($\\pi{s}_{1/2}^{-1}$) in $^{47}$K. This inversion of the proton single particle levels is related to the strong proton $d_{3/2}$ - neutron $f_{7/2}$ interaction which lowers the energy of the $\\pi{d}_{3/2}$ single particle state when filling the $\
Study of polonium isotopes ground state properties by simultaneous atomic- and nuclear-spectroscopy
Koester, U H; Kalaninova, Z; Imai, N
2007-01-01
We propose to systematically study the ground state properties of neutron deficient $^{192-200}$Po isotopes by means of in-source laser spectroscopy using the ISOLDE laser ion source coupled with nuclear spectroscopy at the detection setup as successfully done before by this collaboration with neutron deficient lead isotopes. The study of the change in mean square charge radii along the polonium isotope chain will give an insight into shape coexistence above the mid-shell N = 104 and above the closed shell Z = 82. The hyperfine structure of the odd isotopes will also allow determination of the nuclear spin and the magnetic moment of the ground state and of any identifiable isomer state. For this study, a standard UC$_{x}$ target with the ISOLDE RILIS is required for 38 shifts.
Three-dimensional quantum calculations on the ground and excited state vibrations of ethylene
Groenenboom, Gerrit Cornelis
Three dimensional potential energy surfaces of the ground and excited states of ethylene were calculated at the MRCEPA (Multi Reference Coupled Electronic Pair Approximation) level. The modes included are the torsion, the CC stretch, and the symmetric scissors. Full vibrational calculations were performed using the Lanczos/grid method. The avoided crossing between the V and the R state was dealt with in a diabetic model. The ground state results agree within 3 up to the highest vibrational level known experimentally. The origin and the maximum of the V back arrow N band are calculated at 5.68 and 7.82 eV, respectively, approximately 0.2 eV above the somewhat ambiguous experimental values. This work considerably diminishes the existing gap of approximately 0.5 eV between theory and experiment.
Ground states of bilayered and extended t-J-U models
Voo, Khee-Kyun, E-mail: kkvoo@mail.oit.edu.tw
2015-09-04
The ground states of bilayered and extended t-J-U models are investigated with renormalized mean field theory. The trial wave functions are Gutzwiller projected Hartree–Fock states, and the site double occupancies are variational parameters. It is found that a spontaneous interlayer phase separation (PS) may arise in bilayers. In electron–hole doping asymmetric systems, the propensity for PS is stronger in electron doped bands. Via a PS, superconductivity can survive to lower doping densities, and antiferromagnetism in electron doped systems may survive to higher doping densities. The result is related to the superconducting cuprates. - Highlights: • Ground states in doped bilayered t-J-U models are studied. • Variational wave functions are Gutzwiller projected wave functions. • Site double occupancies are variational parameters. • Spontaneous interlayer phase separation may occur in bilayers. • Stronger tendency toward phase separation in electron doped bilayers.
Ground-State Cooling of a Mechanical Oscillator by Interference in Andreev Reflection
Stadler, P.; Belzig, W.; Rastelli, G.
2016-11-01
We study the ground-state cooling of a mechanical oscillator linearly coupled to the charge of a quantum dot inserted between a normal metal and a superconducting contact. Such a system can be realized, e.g., by a suspended carbon nanotube quantum dot with a capacitive coupling to a gate contact. Focusing on the subgap transport regime, we analyze the inelastic Andreev reflections which drive the resonator to a nonequilibrium state. For small coupling, we obtain that vibration-assisted reflections can occur through two distinct interference paths. The interference determines the ratio between the rates of absorption and emission of vibrational energy quanta. We show that ground-state cooling of the mechanical oscillator can be achieved for many of the oscillator's modes simultaneously or for single modes selectively, depending on the experimentally tunable coupling to the superconductor.
Vacuum polarization in the ground states of bi-muonic helium atoms
Frolov, Alexei M [Department of Chemistry, Queen' s University, Kingston, ON K7L 3N6 (Canada)
2004-11-28
The energies and bound-state properties of the bi-muonic helium-3 and helium-4 atoms in their ground 1{sup 1}(S = 0)-states are determined to very high accuracy. It is shown that the lowest order QED (and relativistic) effects play a significantly larger role in the case of bi-muonic {sup 3}He{mu}{sub 2} and {sup 4}He{mu}{sub 2} atoms than in the two-electron He-atoms. In particular, the effect of vacuum polarization and corresponding energy shifts for the ground 1{sup 1}(S 0)-states in the bi-muonic helium-3 and helium-4 atoms have been evaluated.
Aaron, Jean-Jacques; Diabou Gaye, Mame; Párkányi, Cyril; Cho, Nam Sook; Von Szentpály, László
1987-01-01
The ground-state dipole moments of seven biologically important purines (purine, 6-chloropurine, 6-mercaptopurine, hypoxanthine, theobromine, theophylline and caffeine) were determined at 25°C in acetic acid (all the above compounds with the exception of purine) and in ethyl acetate (purine, theophylline and caffeine). Because of its low solubility, it was not possible to measure the dipole moment of uric acid. The first excited singlet-state dipole moments were obtained on the basis of the Bakhshiev and Chamma—Viallet equations using the variation of the Stokes shift with the solvent dielectric constant-refractive index term. The theoretical dipole moments for all the purines listed above and including uric acid were calculated by combining the use of the PPP (π-LCI-SCF-MO) method for the π-contribution to the overall dipole moment with the σ-contribution obtained as a vector sum of the σbond moments and group moments. The experimental and theoretical values were compared with the data available in the literature for some of the purines under study. For several purines, the calculations were carried out for different tautomeric forms. Excited singlet-state dipole moments are smaller than the ground-state values by 0.8 to 2.2 Debye units for all purines under study with the exception of 6-chloropurine. The effects of the structure upon the ground- and excited-state dipole moments of the purines are discussed.
Spectroscopy of ground and excited states of pseudoscalar and vector charmonium and bottomonium
Negash, Hluf; Bhatnagar, Shashank
2016-07-01
In this paper, we calculate the mass spectrum, weak decay constants, two photon decay widths, and two-gluon decay widths of ground (1S) and radially excited (2S, 3S,…) states of pseudoscalar charmoniuum and bottomonium such as ηc and ηb, as well as the mass spectrum and leptonic decay constants of ground state (1S), excited (2S, 1D, 3S, 2D, 4S,…, 5D) states of vector charmonium and bottomonium such as J/ψ, and Υ, using the formulation of Bethe-Salpeter equation under covariant instantaneous ansatz (CIA). Our results are in good agreement with data (where ever available) and other models. In this framework, from the beginning, we employ a 4 × 4 representation for two-body (qq¯) BS amplitude for calculating both the mass spectra as well as the transition amplitudes. However, the price we have to pay is to solve a coupled set of equations for both pseudoscalar and vector quarkonia, which we have explicitly shown get decoupled in the heavy-quark approximation, leading to mass spectral equation with analytical solutions for both masses, as well as eigenfunctions for all the above states, in an approximate harmonic oscillator basis. The analytical forms of eigenfunctions for ground and excited states so obtained are used to evaluate the decay constants and decay widths for different processes.
Vexiau, R; Aymar, M; Bouloufa-Maafa, N; Dulieu, O
2015-01-01
We have calculated the isotropic $C\\_6$ coefficients characterizing the long-range van der Waals interaction between two identical heteronuclear alkali-metal diatomic molecules in the same arbitrary vibrational level of their ground electronic state $X^1\\Sigma^+$. We consider the ten species made up of $^7$Li, $^{23}$Na, $^{39}$K, $^{87}$Rb and $^{133}$Cs. Following our previous work [M.~Lepers \\textit{et.~al.}, Phys.~Rev.~A \\textbf{88}, 032709 (2013)] we use the sum-over-state formula inherent to the second-order perturbation theory, composed of the contributions from the transitions within the ground state levels, from the transition between ground-state and excited state levels, and from a crossed term. These calculations involve a combination of experimental and quantum-chemical data for potential energy curves and transition dipole moments. We also investigate the case where the two molecules are in different vibrational levels and we show that the Moelwyn-Hughes approximation is valid provided that it i...
Ground and Low-Lying Collective States of Rotating Three-Boson System
Imran, Mohd.; Ahsan, M. A. H.
2016-04-01
The ground and low-lying collective states of a rotating system of N = 3 bosons harmonically confined in quasi-two-dimension and interacting via repulsive finite-range Gaussian potential is studied in weakly to moderately interacting regime. The N-body Hamiltonian matrix is diagonalized in subspaces of quantized total angular momenta 0 ≥ L ≥ 4N to obtain the ground and low-lying eigenstates. Our numerical results show that breathing modes with N-body eigenenergy spacing of 2ħω⊥, known to exist in strictly 2D system with zero-range (δ-function) interaction potential, may as well exist in quasi-2D system with finite-range Gaussian interaction potential. To gain an insight into the many-body states, the von Neumann entropy is calculated as a measure of quantum correlation and the conditional probability distribution is analyzed for the internal structure of the eigenstates. In the rapidly rotating regime the ground state in angular momentum subspaces L = (q/2)N (N - 1) with q = 2, 4 is found to exhibit the anticorrelation structure suggesting that it may variationally be described by a Bose-Laughlin like state. We further observe that the first breathing mode exhibits features similar to the Bose-Laughlin state in having eigenenergy, von Neumann entropy and internal structure independent of interaction for the three-boson system considered here. On the contrary, for eigenstates lying between the Bose-Laughlin like ground state and the first breathing mode, values of eigenenergy, von Neumann entropy and internal structure are found to vary with interaction.
Long-range magnetic fields in the ground state of the Standard Model plasma
Boyarsky, Alexey; Shaposhnikov, Mikhail
2012-01-01
In thermal equilibrium the ground state of the plasma of Standard Model particles is determined by temperature and exactly conserved combinations of baryon and lepton numbers. We show that at non-zero values of the global charges a translation invariant and homogeneous state of the plasma becomes unstable and the system transits into a new state, containing a large-scale magnetic field. The origin of this effect is the parity-breaking character of weak interactions and chiral anomaly. This situation can occur in the early Universe and may play an important role in its subsequent evolution.
Long-Range Magnetic Fields in the Ground State of the Standard Model Plasma
Boyarsky, Alexey; Ruchayskiy, Oleg; Shaposhnikov, Mikhail
2012-09-01
In thermal equilibrium the ground state of the plasma of Standard Model particles is determined by temperature and exactly conserved combinations of baryon and lepton numbers. We show that at nonzero values of the global charges a translation invariant and homogeneous state of the plasma becomes unstable and the system transits into a new equilibrium state, containing a large-scale magnetic field. The origin of this effect is the parity-breaking character of weak interactions and chiral anomaly. This situation could occur in the early Universe and may play an important role in its subsequent evolution.
Ground state of an antiferromagnetic superconductor in the presence of a homogeneous magnetic field
Suzumura, Y.; Naji, A.D.S. (Waterloo Univ., Ontario (Canada). Dept. of Physics)
1981-11-01
The effect of a homogeneous magnetic field, H/sub 0/. on the ground state of an antiferromagnetic superconductor has been investigated. Assuming a one-dimensional like half-filled band, a new state has been found having gapless superconductivity and H/sub 0/-dependent order parameter. This state exists for Hsub(Q)/..delta../sub 0/ > 0.22 and when ..delta.. - Hsub(Q) <= H/sub 0/ < ..delta.. + Hsub(Q) Hsub(Q) is the staggered magnetic field, ..delta.. is the superconducting order parameter and ..delta../sub 0/ is ..delta.. in the absence of Hsub(Q) and H/sub 0/.
Extended Ho\\v{r}ava Gravity with Physical Ground-State Wavefunction
Shu, Fu-Wen
2010-01-01
We propose a new extended theory of Ho\\v{r}ava gravity based on the following three conditions: (i) UV completion, (ii) healthy IR behavior and (iii) a stable vacuum state in quantized version of the theory. Compared with other extended theories, we stress that any realistic theory of gravity must have physical ground states when quantization is performed. To fulfill the three conditions, we softly break the detailed balance but keep its basic structure unchanged. It turns out that the new model constructed in this way can avoid the strong coupling problem and remains power-counting renormalizable, moreover, it has a stable vacuum state by an appropriate choice of parameters.
Ground-state isolation and discrete flows in a rationally extended quantum harmonic oscillator
Cariñena, José F
2016-01-01
Ladder operators for the simplest version of a rationally extended quantum harmonic oscillator (REQHO) are constructed by applying a Darboux transformation to the quantum harmonic oscillator system. It is shown that the physical spectrum of the REQHO carries a direct sum of a trivial and an infinite-dimensional irreducible representation of the polynomially deformed bosonized osp(1|2) superalgebra. In correspondence with this the ground state of the system is isolated from other physical states but can be reached by ladder operators via non-physical energy eigenstates, which belong to either an infinite chain of similar eigenstates or to the chains with generalized Jordan states. We show that the discrete chains of the states generated by ladder operators and associated with physical energy levels include six basic generalized Jordan states, in comparison with the two basic Jordan states entering in analogous discrete chains for the quantum harmonic oscillator.
Structural instability and ground state of the U{sub 2}Mo compound
Losada, E.L., E-mail: losada@cab.cnea.gov.ar [SIM" 3, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica (Argentina); Garcés, J.E. [Gerencia de Investigación y Aplicaciones Nucleares, Comisión Nacional de Energía Atómica (Argentina)
2015-11-15
This work reports on the structural instability at T = 0 °K of the U{sub 2}Mo compound in the C11{sub b} structure under the distortion related to the C{sub 66} elastic constant. The electronic properties of U{sub 2}Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11{sub b} structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D{sub 6} distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U{sub 2}Mo due to the D{sub 6} distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U{sub 2}Mo compound is not the assumed C11{sub b} structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U{sub 2}Mo compound.
Kvaal, Simen; Helgaker, Trygve
2015-11-14
The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.
XIE Bing-Hao; ZHANG Hong-Biao; CHEN Jing-Ling
2002-01-01
An algebraic diagonalization method is proposed. As two examples, the Hamiltonians of BCS ground stateunder mean-field approximation and XXZ antiferromagnetic model in linear spin-wave frame have been diagonalized byusing SU(2), SU(1,1) Lie algebraic method, respectively. Meanwhile, the eigenstates of the above two models are revealedto be SU(2), SU(1,1) coherent states, respectively. The relation between the usual Bogoliubov Valatin transformationand the algebraic method in a special case is also discussed.
An exploration of electronic structure and nuclear dynamics in tropolone. I. The X~ 1A1 ground state
Burns, Lori A.; Murdock, Daniel; Vaccaro, Patrick H.
2006-05-01
The ground electronic state (X˜A11) of tropolone has been examined theoretically by exploiting extensive sets of basis functions [e.g., 6-311++G(d,p) and aug-cc-pVDZ] in conjunction with the high levels of electron correlation made possible by density functional (DFT/B3LYP), Møller-Plesset perturbation (MP2), and coupled-cluster [CCSD and CCSD(T)] methods. Unconstrained MP2 and CCSD optimization procedures performed with the reference 6-311++G(d,p) basis predict a slightly nonplanar equilibrium structure characterized by a small barrier to skeletal inversion (⩽10cm-1 magnitude). Complementary harmonic frequency analyses have shown this nonplanarity to be a computational artifact arising from adversely tuned carbon d-orbital exponents embodied in the standard definitions of several Pople-type basis sets. Correlation-consistent bases such as Dunning's aug-cc-pVDZ are less susceptible to these effects and were employed to confirm that the X˜A11 hypersurface supports a rigorously planar global minimum. The fully optimized geometries and vibrational force fields obtained by applying potent coupled-cluster schemes to the relaxed-equilibrium (Cs) and transition-state (C2v) conformers of tropolone afford a trenchant glimpse of the key features that mediate intramolecular hydron exchange in this model system. By incorporating perturbative triples corrections at the substantial CCSD(T) level of theory, an interoxygen distance of rO ⋯O=2.528Å was determined for the minimum-energy configuration, with the accompanying proton-transfer reaction being hindered by a barrier of 2557.0cm-1 height. The potential energy landscape in tropolone, as well as the nature of the attendant hydron migration process, is discussed within the framework of the encompassing G4 molecular symmetry group.
Ground-state charge transfer as a mechanism for surface-enhanced Raman scattering
Lippitsch, Max E.
1984-03-01
A model is presented for the contribution of ground-state charge transfer between a metal and adsorbate to surface-enhanced Raman scattering (SERS). It is shown that this contribution can be understood using the vibronic theory for calculating Raman intensities. The enhancement is due to vibronic coupling of the molecular ground state to the metal states, the coupling mechanism being a modulation of the ground-state charge-transfer energy by the molecular vibrations. An analysis of the coupling operator gives the selection rules for this process, which turn out to be dependent on the overall symmetry of the adsorbate-metal system, even if the charge transfer is small enough for the symmetry of the adsorbate to remain the same as that of the free molecule. It is shown that the model can yield predictions on the properties of SERS, e.g., specificity to adsorption geometry, appearance of forbidden bands, dependence on the applied potential, and dependence on the excitation wavelength. The predictions are in good agreement with experimental results. It is also deduced from this model that in many cases atomic-scale roughness is a prerequisite for the observation of SERS. A result on the magnitude of the enhancement can only be given in a crude approximation. Although in most cases an additional electromagnetic enhancement seems to be necessary to give an observable signal, this charge-transfer mechanism should be important in many SERS systems.
Antiferromagnetic ground state with pair-checkerboard order in FeSe
Cao, Hai-Yuan; Chen, Shiyou; Xiang, Hongjun; Gong, Xin-Gao
2015-01-01
A monolayer FeSe thin film grown on SrTiO3(001) (STO) shows the sign of Tc>77 K , which is higher than the Tc record of 56 K for bulk FeAs-based superconductors. However, little is known about the magnetic ground state of FeSe, which should be closely related to its unusual superconductivity. Previous studies presume the collinear stripe antiferromagnetic (AFM) state as the ground state of FeSe, the same as that in FeAs superconductors. Here we find a magnetic order named the "pair-checkerboard AFM" as the magnetic ground state of tetragonal FeSe. The pair-checkerboard order results from the interplay between the nearest-, next-nearest, and unnegligible next-next-nearest neighbor magnetic exchange couplings of Fe atoms. The monolayer FeSe in pair-checkerboard order shows an unexpected insulating behavior with a Dirac-cone-like band structure related to the specific orbital order of the dx z and dy z characters of Fe atoms, which could explain the recently observed insulator-superconductor transition. The present results cast insights on the magnetic ordering in FeSe monolayer and its derived superconductors.
Routh, J A; Pringle, J; Mohr, M; Bidol, S; Arends, K; Adams-Cameron, M; Hancock, W T; Kissler, B; Rickert, R; Folster, J; Tolar, B; Bosch, S; Barton Behravesh, C; Williams, I T; Gieraltowski, L
2015-11-01
On 23 May 2011, CDC identified a multistate cluster of Salmonella Heidelberg infections and two multidrug-resistant (MDR) isolates from ground turkey retail samples with indistinguishable pulsed-field gel electrophoresis patterns. We defined cases as isolation of outbreak strains in persons with illness onset between 27 February 2011 and 10 November 2011. Investigators collected hypothesis-generating questionnaires and shopper-card information. Food samples from homes and retail outlets were collected and cultured. We identified 136 cases of S. Heidelberg infection in 34 states. Shopper-card information, leftover ground turkey from a patient's home containing the outbreak strain and identical antimicrobial resistance profiles of clinical and retail samples pointed to plant A as the source. On 3 August, plant A recalled 36 million pounds of ground turkey. This outbreak increased consumer interest in MDR Salmonella infections acquired through United States-produced poultry and played a vital role in strengthening food safety policies related to Salmonella and raw ground poultry.
Baiyu Liu
2014-01-01
Full Text Available We consider a class of coupled nonlinear Schrödinger systems with potential terms and combined power-type nonlinearities. We establish the existence of ground states, by using a variational method. As an application, some symmetry results for ground states of Schrödinger systems with harmonic potential terms are obtained.
姜伟; 魏国柱; 杜安; 张起
2002-01-01
The properties of the ground state in the spin-2 transverse Ising model with the presence of a crystal field arestudied by using the effective-field theory with correlations. The longitudinal and transverse magnetizations, the phasediagram and the internal energy in the ground state are given numerically for a honeycomb lattice (z=3).
姜伟; 魏国柱; 等
2002-01-01
The properties of the ground state in the spin-2 transverse Ising model with the presence of a crystal of a crystal field are studied by using the effective-field theory with correlations,The longitudinal and transverse magnetizations,the phase diagram and the internal energy in the ground state are given numerically for a honeycomb lattice(z=3).
Competing ground states of strongly correlated bosons in the Harper-Hofstadter-Mott model
Natu, Stefan S.; Mueller, Erich J.; Das Sarma, S.
2016-06-01
Using an efficient cluster approach, we study the physics of two-dimensional lattice bosons in a strong magnetic field in the regime where the tunneling is much weaker than the on-site interaction strength. We study both the dilute, hard-core bosons at filling factors much smaller than unity occupation per site and the physics in the vicinity of the superfluid-Mott lobes as the density is tuned away from unity. For hard-core bosons, we carry out extensive numerics for a fixed flux per plaquette ϕ =1 /5 and ϕ =1 /3 . At large flux, the lowest-energy state is a strongly correlated superfluid, analogous to He-4, in which the order parameter is dramatically suppressed, but nonzero. At filling factors ν =1 /2 ,1 , we find competing incompressible states which are metastable. These appear to be commensurate density wave states. For small flux, the situation is reversed and the ground state at ν =1 /2 is an incompressible density wave solid. Here, we find a metastable lattice supersolid phase, where superfluidity and density wave order coexist. We then perform careful numerical studies of the physics near the vicinity of the Mott lobes for ϕ =1 /2 and ϕ =1 /4 . At ϕ =1 /2 , the superfluid ground state has commensurate density wave order. At ϕ =1 /4 , incompressible phases appear outside the Mott lobes at densities n =1.125 and n =1.25 , corresponding to filling fractions ν =1 /2 and 1, respectively. These phases, which are absent in single-site mean-field theory, are metastable and have slightly higher energy than the superfluid, but the energy difference between them shrinks rapidly with increasing cluster size, suggestive of an incompressible ground state. We thus explore the interplay between Mott physics, magnetic Landau levels, and superfluidity, finding a rich phase diagram of competing compressible and incompressible states.
Ground Water Atlas of the United States: Segment 1, California, Nevada
Planert, Michael; Williams, John S.
1995-01-01
California and Nevada compose Segment 1 of the Ground Water Atlas of the United States. Segment 1 is a region of pronounced physiographic and climatic contrasts. From the Cascade Mountains and the Sierra Nevada of northern California, where precipitation is abundant, to the Great Basin in Nevada and the deserts of southern California, which have the most arid environments in the United States, few regions exhibit such a diversity of topography or environment. Since the discovery of gold in the mid-1800's, California has experienced a population, industrial, and agricultural boom unrivaled by that of any other State. Water needs in California are very large, and the State leads the United States in agricultural and municipal water use. The demand for water exceeds the natural water supply in many agricultural and nearly all urban areas. As a result, water is impounded by reservoirs in areas of surplus and transported to areas of scarcity by an extensive network of aqueducts. Unlike California, which has a relative abundance of water, development in Nevada has been limited by a scarcity of recoverable freshwater. The Truckee, the Carson, the Walker, the Humboldt, and the Colorado Rivers are the only perennial streams of significance in the State. The individual basin-fill aquifers, which together compose the largest known ground-water reserves, receive little annual recharge and are easily depleted. Nevada is sparsely populated, except for the Las Vegas, the Reno-Sparks, and the Carson City areas, which rely heavily on imported water for public supplies. Although important to the economy of Nevada, agriculture has not been developed to the same degree as in California due, in large part, to a scarcity of water. Some additional ground-water development might be possible in Nevada through prudent management of the basin-fill aquifers and increased utilization of ground water in the little-developed carbonate-rock aquifers that underlie the eastern one-half of the State
Yu, T.; Wu, M. W.
2016-11-01
We investigate the quasiparticle spin relaxation with superconducting-velocity-tunable state in GaAs (100) quantum wells in proximity to an s -wave superconductor. We first present the influence of the supercurrent on the quasiparticle state in GaAs (100) quantum wells, which can be tuned by the superconducting velocity. Rich features such as the suppressed Cooper pairings, large quasiparticle density and nonmonotonically tunable momentum current can be realized by varying the superconducting velocity. In the degenerate regime, the quasiparticle Fermi surface is composed by two arcs, referred to as Fermi arcs, which are contributed by the electron- and holelike branches. The D'yakonov-Perel' spin relaxation is then explored, and intriguing physics is revealed when the Fermi arc emerges. Specifically, when the order parameter tends to zero, it is found that the branch-mixing scattering is forbidden in the quasielectron band. When the condensation process associated with the annihilation of the quasielectron and quasihole is slow, this indicates that the electron- and holelike Fermi arcs in the quasielectron band are independent. The open structure of the Fermi arc leads to the nonzero angular average of the effective magnetic field due to the spin-orbit coupling, which acts as an effective Zeeman field. This Zeeman field leads to spin oscillations even in the strong-scattering regime. Moreover, in the strong-scattering regime, we show that the open structure of the Fermi arc also leads to the insensitiveness of the spin relaxation to the momentum scattering, in contrast to the conventional motional narrowing situation. Nevertheless, with a finite order parameter, the branch-mixing scattering can be triggered, opening the interbranch spin relaxation channel, which is dominant in the strong-scattering regime. In contrast to the situation with an extremely small order parameter, due to the interbranch channel, the spin oscillations vanish and the spin relaxation
Construction of the ground state in nonrelativistic QED by continuous flows
Bach, Volker; Könenberg, Martin
For a nonrelativistic hydrogen atom minimally coupled to the quantized radiation field we construct the ground state projection P by a continuous approximation scheme as an alternative to the iteration scheme recently used by Fröhlich, Pizzo, and the first author [V. Bach, J. Fröhlich, A. Pizzo, Infrared-finite algorithms in QED: The groundstate of an atom interacting with the quantized radiation field, Comm. Math. Phys. (2006), doi: 10.1007/s00220-005-1478-3]. That is, we construct P=limP as the limit of a continuously differentiable family ()t⩾0 of ground state projections of infrared regularized Hamiltonians H. Using the ODE solved by this family of projections, we show that the norm ‖P‖ of their derivative is integrable in t which in turn yields the convergence of P by the fundamental theorem of calculus.
Ground State Properties of New Element Z = 113 and Its Alpha Decay Chain
TAI Fei; CHEN Ding-Han; XU Chang; REN Zhong-Zhou
2005-01-01
@@ We investigate the ground state properties of the new element 278113 and of the α-decay chain with different models, where the new element Z = 113 has been produced at RIKEN in Japan by cold-fusion reaction [Morita et al.J.Phys.Soc.Jpn.73 (2004) 2593].The experimental decay energies are reproduced by the deformed relativistic mean-field model, by the Skyrme-Hartree-Fock (SHF) model, and by the macroscopic-microscopic model.Theoretical half-lives also reasonably agree with the data.Calculations further show that prolate deformation is important for the ground states of the nuclei in the α-decay chain of 278113.The common points and differences among different models are compared and discussed.
Electromagnetically-induced-transparency ground-state cooling of long ion strings
Lechner, Regina; Maier, Christine; Hempel, Cornelius; Jurcevic, Petar; Lanyon, Ben P.; Monz, Thomas; Brownnutt, Michael; Blatt, Rainer; Roos, Christian F.
2016-05-01
Electromagnetically-induced-transparency (EIT) cooling is a ground-state cooling technique for trapped particles. EIT offers a broader cooling range in frequency space compared to more established methods. In this work, we experimentally investigate EIT cooling in strings of trapped atomic ions. In strings of up to 18 ions, we demonstrate simultaneous ground-state cooling of all radial modes in under 1 ms. This is a particularly important capability in view of emerging quantum simulation experiments with large numbers of trapped ions. Our analysis of the EIT cooling dynamics is based on a technique enabling single-shot measurements of phonon numbers, by rapid adiabatic passage on a vibrational sideband of a narrow transition.
Energy of ground state in B-B'-U-Hubbard model in approximation of static fluctuations
Mironov, G I
2002-01-01
To explain some features of CuO sub 2 base high-temperature superconductors (HTSC) one should take account of possibility of electron transfer to the crystalline structure mode next to the nearest one. It terms of approximation of static fluctuations one calculated the energy of ground state in two-dimensional B-B'-U Hubbard model. Lattice is assumed to consist of two sublattices formed by various type atoms. The calculation results of ground state energy are compared with the precise solution for one-dimensional Hubbard model derived previously. Comparison of the precise and the approximated solutions shows that approximation of static fluctuations describes adequately behavior of the Hubbard studied model within both weak and strong correlation ranges
Influence of free carriers on exciton ground states in quantum wells
Klochikhin, A.A. [Ioffe Physical Technical Institute, 194021 St. Petersburg (Russian Federation); Nuclear Physics Institute, 350000 St. Petersburg (Russian Federation); Kochereshko, V.P., E-mail: vladimir.kochereshko@mail.ioffe.ru [Ioffe Physical Technical Institute, 194021 St. Petersburg (Russian Federation); Spin Optics Laboratory, St. Petersburg State University, 198904 St. Petersburg (Russian Federation); Tatarenko, S. [CEA-CNRS Group “Nanophysique et Semiconducteurs”, Institut Néel, CNRS and Universite Joseph Fourier, 25 Avenue des Martyrs, 38042 Grenoble (France)
2014-10-15
The influence of free carriers on the ground state of the exciton at zero magnetic field in a quasi-two-dimensional quantum well that contains a gas of free electrons is considered in the framework of the random phase approximation. The effects of the exciton–charge-density interaction and the inelastic scattering processes due to the electron–electron exchange interaction are taken into account. The effect of phase-space filling is considered using an approximate approach. The results of the calculation are compared with the experimental data. - Highlights: • We discussed the effect of free carriers on the exciton ground state in quantum wells. • The processes of exciton–electron scattering become the most important for excitons in doped QWs. • The direct Coulomb scattering can be neglected. • The most important becomes the exchange inelastic exciton–electron scattering.
VARIATIONAL CALCULATION ON GROUND-STATE ENERGY OF BOUND POLARONS IN PARABOLIC QUANTUM WIRES
WANG ZHUANG-BING; WU FU-LI; CHEN QING-HU; JIAO ZHENG-KUAN
2001-01-01
Within the framework of Feynman path-integral variational theory, we calculate the ground-state energy of a polaron in parabolic quantum wires in the presence of a Coulomb potential. It is shown that the polaronic correction to the ground-state energy is more sensitive to the electron-phonon coupling constant than the Coulomb binding parameter,and it increases monotonically with decreasing effective wire radius. Moreover, compared to the results obtained by Feynman Haken variational path-integral theory, we obtain better results within the Feynman path-integral variational approach (FV approach). Applying our calculation to several polar semiconductor quantum wires, we find that the polaronic correction can be considerably large.
Ultracold Dipolar Gas of Fermionic 23Na40 K Molecules in Their Absolute Ground State.
Park, Jee Woo; Will, Sebastian A; Zwierlein, Martin W
2015-05-22
We report on the creation of an ultracold dipolar gas of fermionic 23Na40 K molecules in their absolute rovibrational and hyperfine ground state. Starting from weakly bound Feshbach molecules, we demonstrate hyperfine resolved two-photon transfer into the singlet X 1Σ+|v=0,J=0⟩ ground state, coherently bridging a binding energy difference of 0.65 eV via stimulated rapid adiabatic passage. The spin-polarized, nearly quantum degenerate molecular gas displays a lifetime longer than 2.5 s, highlighting NaK's stability against two-body chemical reactions. A homogeneous electric field is applied to induce a dipole moment of up to 0.8 D. With these advances, the exploration of many-body physics with strongly dipolar Fermi gases of 23Na40K molecules is within experimental reach.
Relativistic analysis of nuclear ground state densities at 135 to 200 MeV
M A Suhail; N Neeloffer; Z A Khan
2005-12-01
A relativistic analysis of p + 40Ca elastic scattering with different nuclear ground state target densities at 135 to 200 MeV is presented in this paper. It is found that the IGO densities are more consistent in reproducing the data over the energy range considered here. The reproduction of spin-rotation-function data with the simultaneous fitting of differential cross-section and analyzing power, and the appearance of wine-bottle-bottom shaped Re eff() in the transition energy region, sensitively depends on the input nuclear ground state densities and are not solely the relativistic characteristic signatures. We also found that the wine-bottle-bottom shaped Re eff() is preferred by the spin observables in the transition energy region (i.e. 181 MeV to 200 MeV).
Search for $^{12}$C+$^{12}$C clustering in $^{24}$Mg ground state
B N JOSHI; ARUN K JAIN; D C BISWAS; B V JOHN; Y K GUPTA; L S DANU; R P VIND; G K PRAJAPATI; S MUKHOPADHYAY; A SAXENA
2017-02-01
In the backdrop of many models, the heavy cluster structure of the ground state of $^{24}$Mg has been probed experimentally for the first time using the heavy cluster knockout reaction $^{24}$Mg($^{12}$C, $^{212}$C)$^{12}$C in thequasifree scattering kinematic domain. In the ($^{12}$C, $^{212}$C) reaction, the direct $^{12}$C-knockout cross-section was found to be very small. Finite-range knockout theory predictions were much larger for ($^{12}$C, 212C) reaction,indicating a very small $^{12}$C−$^{12}$C clustering in $^{24}$Mg(g.s.). Our present results contradict most of the proposed heavy cluster ($^{12}$C+$^{12}$C) structure models for the ground state of $^{24}$Mg.
Adiabatic mixed-field orientation of ground-state-selected carbonyl sulfide molecules
Kienitz, Jens S; Mullins, Terry; Długołęcki, Karol; González-Férez, Rosario; Küpper, Jochen
2016-01-01
We experimentally demonstrated strong adiabatic mixed-field orientation of carbonyl sulfide molecules (OCS) in their absolute ground state of $\\text{N}_{\\text{up}}/\\text{N}_{\\text{tot}}=0.882$. OCS was oriented in combined non-resonant laser and static electric fields inside a two-plate velocity map imaging spectrometer. The transition from non-adiabatic to adiabatic orientation for the rotational ground state was studied by varying the applied laser and static electric field. Above static electric field strengths of 10~kV/cm and laser intensities of $10^{11} \\text{W/cm}^2$ the observed degree of orientation reached a plateau. These results are in good agreement with computational solutions of the time-dependent Schr\\"odinger equation.
Prospects for the formation of ultracold polar ground state KCs molecules via an optical process
Borsalino, D; Aymar, M; Luc-Koenig, E; Dulieu, O; Bouloufa-Maafa, N
2015-01-01
Heteronuclear alkali-metal dimers represent the class of molecules of choice for creating samples of ultracold molecules exhibiting an intrinsic large permanent electric dipole moment. Among them, the KCs molecule, with a permanent dipole moment of 1.92 Debye still remains to be observed in ultracold conditions. Based on spectroscopic studies available in the literature completed by accurate ab initio calculations, we propose several optical coherent schemes to create ultracold bosonic and fermionic KCs molecules in their absolute rovibrational ground level, starting from a weakly bound level of their electronic ground state manifold. The processes rely on the existence of convenient electronically excited states allowing an efficient stimulated Raman adiabatic transfer of the level population.
Study of ground and excited state decays in N ≈ Z Ag nuclei
Moschner K.
2015-01-01
Full Text Available A decay spectroscopy experiment was performed within the EURICA campaign at RIKEN in 2012. It aimed at the isomer and particle spectroscopy of excited states and ground states in the mass region below the doubly magic 100Sn. The N = Z nuclei 98In, 96Cd and 94Ag were of particular interest for the present study. Preliminary results on the neutron deficient nuclei 93Ag and 94Ag are presented. In 94Ag a more precise value for the half-life of the ground state’s superallowed Fermi transition was deduced. In addition the energy spectra of the mentioned decay could be reproduced through precise Geant4 simulations of the used active stopper SIMBA. This will enable us to extract Qβ values from the measured data. The decay of 93Ag is discussed based on the observed implantation-decay correlation events.
Candidates for Long Lived High-K Ground States in Superheavy Nuclei
Jachimowicz, P; Skalski, J
2015-01-01
On the basis of systematic calculations for 1364 heavy and superheavy nuclei, including odd-systems, we have found a few candidates for high-K ground states in superheavy nuclei. The macroscopic-microscopic model based on the deformed Woods-Saxon single particle potential which we use offers a reasonable description of SH systems, including known: nuclear masses, $Q_{\\alpha}$-values, fission barriers, ground state deformations, super- and hyper-deformed minima in the heaviest nuclei. %For odd and odd-odd systems, both ways of including pairing correlations, % blocking and the quasi-particle method, have been applied. Exceptionally untypical high-K intruder contents of the g.s. found for some nuclei accompanied by a sizable excitation of the parent configuration in daughter suggest a dramatic hindrance of the $\\alpha$-decay. Multidimensional hyper-cube configuration - constrained calculations of the Potential Energy Surfaces (PES's) for one especially promising candidate, $^{272}$ Mt, shows a $\\backsimeq$ 6 Me...
Ground state energy of a non-integer number of particles with δ attractive interactions
Brunet, Éric; Derrida, Bernard
2000-04-01
We show how to define and calculate the ground state energy of a system of quantum particles with δ attractive interactions when the number of particles n is non-integer. The question is relevant to obtain the probability distribution of the free energy of a directed polymer in a random medium. When one expands the ground state energy in powers of the interaction, all the coefficients of the perturbation series are polynomials in n, allowing to define the perturbation theory for non-integer n. We develop a procedure to calculate all the cumulants of the free energy of the directed polymer and we give explicit, although complicated, expressions of the first three cumulants.
Ground state correlations and mean-field in $^{16}O$, 2
Mihaila, B; Mihaila, Bogdan; Heisenberg, Jochen H.
2000-01-01
We continue the investigations of the $^{16}$O ground state using the coupled-cluster expansion [$\\exp({\\bf S})$] method with realistic nuclear interaction. In this stage of the project, we take into account the three nucleon interaction, and examine in some detail the definition of the internal Hamiltonian, thus trying to correct for the center-of-mass motion. We show that this may result in a better separation of the internal and center-of-mass degrees of freedom in the many-body nuclear wave function. The resulting ground state wave function is used to calculate the "theoretical" charge form factor and charge density. Using the "theoretical" charge density, we generate the charge form factor in the DWBA picture, which is then compared with the available experimental data. The longitudinal response function in inclusive electron scattering for $^{16}$O is also computed.
Towards the measurement of the ground-state hyperfine splitting of antihydrogen
Juhasz, Bertalan, E-mail: bertalan.juhasz@oeaw.ac.at [Austrian Academy of Sciences, Stefan Meyer Institute for Subatomic Physics (Austria)
2012-12-15
The ASACUSA collaboration at the Antiproton Decelerator of CERN is planning to measure the ground-state hyperfine splitting of antihydrogen using an atomic beam line, which will consist of a superconducting cusp trap as a source of partially polarized antihydrogen atoms, a radiofrequency spin-flip cavity, a superconducting sextupole magnet as spin analyser, and an antihydrogen detector. This will be a measurement of the antiproton magnetic moment, and also a test of the CPT invariance. Monte Carlo simulations predict that the antihydrogen ground-state hyperfine splitting can be determined with a relative precision of better than {approx} 10{sup - 6}. The first preliminary measurements of the hyperfine transitions will start in 2011.
Lower ground state due to counter-rotating wave interaction in trapped ion system
Liu, T; Feng, M
2007-01-01
We consider a single ion confined in a trap under radiation of two traveling waves of lasers. In the strong-excitation regime and without the restriction of Lamb-Dicke limit, the Hamiltonian of the system is similar to a driving Jaynes-Cummings model without rotating wave approximation (RWA). The approach we developed enables us to present a complete eigensolutions, which makes it available to compare with the solutions under the RWA. We find that, the ground state in our non-RWA solution is energically lower than the counterpart under the RWA. If we have the ion in the ground state, it is equivalent to a spin dependent force on the trapped ion. Discussion is made for the difference between the solutions with and without the RWA, and for the relevant experimental test, as well as for the possible application in quantum information processing.
Classical and quantum filaments in the ground state of trapped dipolar Bose gases
Cinti, Fabio; Boninsegni, Massimo
2017-07-01
We study, by quantum Monte Carlo simulations, the ground state of a harmonically confined dipolar Bose gas with aligned dipole moments and with the inclusion of a repulsive two-body potential of varying range. Two different limits can clearly be identified, namely, a classical one in which the attractive part of the dipolar interaction dominates and the system forms an ordered array of parallel filaments and a quantum-mechanical one, wherein filaments are destabilized by zero-point motion, and eventually the ground state becomes a uniform cloud. The physical character of the system smoothly evolves from classical to quantum mechanical as the range of the repulsive two-body potential increases. An intermediate regime is observed in which ordered filaments are still present, albeit forming different structures from the ones predicted classically; quantum-mechanical exchanges of indistinguishable particles across different filaments allow phase coherence to be established, underlying a global superfluid response.
Universal Wave-Function Overlap and Universal Topological Data from Generic Gapped Ground States.
Moradi, Heidar; Wen, Xiao-Gang
2015-07-17
We propose a way-universal wave-function overlap-to extract universal topological data from generic ground states of gapped systems in any dimensions. Those extracted topological data might fully characterize the topological orders with a gapped or gapless boundary. For nonchiral topological orders in (2+1)D, these universal topological data consist of two matrices S and T, which generate a projective representation of SL(2,Z) on the degenerate ground state Hilbert space on a torus. For topological orders with a gapped boundary in higher dimensions, these data constitute a projective representation of the mapping class group MCG(M^{d}) of closed spatial manifold M^{d}. For a set of simple models and perturbations in two dimensions, we show that these quantities are protected to all orders in perturbation theory. These overlaps provide a much more powerful alternative to the topological entanglement entropy and allow for more efficient numerical implementations.
ON THE RADIAL GROUND STATE OFP-LAPLACIAN EQUATION WITH GRADIENT TERM PERTURBATION
无
2000-01-01
In this paper,authors consider the existence,uniqueness and nonexistence of the radial ground state to the following p-Laplacian equation:△pu+uq-|Dulσ=0,x ∈Rn,where 2≤p
High-precision quadrupole moment reveals significant intruder component in 20 13 33Al ground state
Heylen, H.; De Rydt, M.; Neyens, G.; Bissell, M. L.; Caceres, L.; Chevrier, R.; Daugas, J. M.; Ichikawa, Y.; Ishibashi, Y.; Kamalou, O.; Mertzimekis, T. J.; Morel, P.; Papuga, J.; Poves, A.; Rajabali, M. M.; Stödel, C.; Thomas, J. C.; Ueno, H.; Utsuno, Y.; Yoshida, N.; Yoshimi, A.
2016-09-01
The electric quadrupole moment of the 20 13 33Al ground state, located at the border of the island of inversion, was obtained using continuous-beam β -detected nuclear quadrupole resonance (β -NQR). From the measured quadrupole coupling constant νQ=2.31 (4 ) MHz in an α -Al2O3 crystal, a precise value for the electric quadrupole moment is extracted: 33Al>Qs 141 (3 ) mb. A comparison with large-scale shell model calculations shows that 33Al has at least 50% intruder configurations in the ground state wave function, favoring the excitation of two neutrons across the N =20 shell gap. 33Al therefore clearly marks the gradual transition north of the deformed Na and Mg nuclei towards the normal Z ≥14 isotopes.
Ground State Density Distribution of Bose-Fermi Mixture in a One-Dimensional Harmonic Trap
HAO Ya-Jiang
2011-01-01
By the density-functional calculation we investigate the ground-state properties of Bose-Fermi mixture confined in one-dimensional harmonic traps. The homogeneous mixture of bosons and polarized fermions with contact interaction can be exactly solved by the Bethe-ansatz method. After giving the exact formula of ground state energy density, we employ the local-density approximation to determine the density distribution of each component. It is shown that with the increase in interaction, the total density distribution evolves to Fermi-like distribution and the system exhibits phase separation between two components when the interaction is strong enough but finite. While in the infinite interaction limit both bosons and fermions display the completely same Fermi-like distributions and phase separation disappears.
Simulated Annealing for Ground State Energy of Ionized Donor Bound Excitons in Semiconductors
YANHai-Qing; TANGChen; LIUMing; ZHANGHao; ZHANGGui-Min
2004-01-01
We present a global optimization method, called the simulated annealing, to the ground state energies of excitons. The proposed method does not require the partial derivatives with respect to each variational parameter or solving an eigenequation, so the present method is simpler in software programming than the variational method,and overcomes the major difficulties. The ground state energies of ionized-donor-bound excitons (D+,X) have beencal culated variationally for all values of effective electron-to-hole mass ratio σ. They are compared with those obtained by the variational method. The results obtained demonstrate that the proposed method is simple, accurate, and has more advantages than the traditional methods in calculation.
Simulated Annealing for Ground State Energy of Ionized Donor Bound Excitons in Semiconductors
YAN Hai-Qing; TANG Chen; LIU Ming; ZHANG Hao; ZHANG Gui-Min
2004-01-01
We present a global optimization method, called the simulated annealing, to the ground state energies of excitons. The proposed method does not require the partial derivatives with respect to each variational parameter or solving an eigenequation, so the present method is simpler in software programming than the variational method,and overcomes the major difficulties. The ground state energies of ionized-donor-bound excitons (D+, X) have been calculated variationally for all values of effective electron-to-hole mass ratio σ. They are compared with those obtained by the variational method. The results obtained demonstrate that the proposed method is simple, accurate, and has more advantages than the traditional methods in calculation.
Ground-State Phase Diagram of S = 2 Heisenberg Chains with Alternating Single-Site Anisotropy
Hida, Kazuo
2014-03-01
The ground-state phase diagram of S = 2 antiferromagnetic Heisenberg chains with coexisting uniform and alternating single-site anisotropies is investigated by the numerical exact diagonalization and density matrix renormalization group methods. We find the Haldane, large-D, Néel, period-doubled Néel, gapless spin fluid, quantized and partial ferrimagnetic phases. The Haldane phase is limited to the close neighborhood of the isotropic point. Within numerical accuracy, the transition from the gapless spin-fluid phase to the period-doubled Néel phase is a direct transition. Nevertheless, the presence of a narrow spin-gap phase between these two phases is suggested on the basis of the low-energy effective theory. The ferrimagnetic ground state is present in a wide parameter range. This suggests the realization of magnetized single-chain magnets with a uniform spin magnitude by controlling the environment of each magnetic ion without introducing ferromagnetic interactions.
Extremal Optimization for Ground States of the Sherrington-Kirkpatrick Spin Glass with Levy Bonds
Boettcher, Stefan
2013-03-01
Using the Extremal Optimization heuristic (EO),[3] ground states of the SK-spin glass are studied with bonds J distributed according to a Levy distribution P (J) ~ 1 /| J | 1 + α with | J | > 1 and 1 model with Gaussian bonds.[4] We find that the energies attain universally the Parisi-energy of the SK when the second moment of P(J) exists (α > 2). They compare favorably with recent one-step replica symmetry breaking predictions well below α = 2 . Near α = 2 , the simulations deviate significantly from theoretical expectations. The finite-size corrections exponent ω decays from the putative SK value ωSK =2/3 already well above α = 2 . The exponent ρ for the scaling of ground state energy fluctuations with system size decays linearly from its SK value for decreasing α and vanishes at α = 1 . Supported through NSF grant DMR-#1207431
High-precision quadrupole moment reveals significant intruder component in 33Al20 ground state
Heylen, H; Neyens, G; Bissell, M L; Caceres, L; Chevrier, R; Daugas, J M; Ichikawa, Y; Ishibashi, Y; Kamalou, O; Mertzimekis, T J; Morel, P; Papuga, J; Poves, A; Rajabali, M M; Stodel, C; Thomas, J C; Ueno, H; Utsuno, Y; Yoshida, N; Yoshimi, A
2016-01-01
The electric quadrupole moment of the 33Al20 ground state, located at the border of the island of inversion, was obtained using continuous-beam beta-detected nuclear quadrupole resonance (beta-NQR). From the measured quadrupole coupling constant Q = 2.31(4) MHz in an alpha-Al2O3 crystal, a precise value for the electric quadrupole moment is extracted: Qs= 141(3) mb. A comparison with large-scale shell model calculations shows that 33Al has at least 50% intruder configurations in the ground state wave function, favoring the excitation of two neutrons across the N = 20 shell gap. 33Al therefore clearly marks the gradual transition north of the deformed Na and Mg nuclei towards the normal Z>14 isotopes.
Jaouadi, Amine; Lefebvre, Roland; Atabek, Osman
2017-06-01
A semiclassical model supporting the destructive interference interpretation of zero-width resonances (ZWRs) is extended to wavelengths inducing c--type curve crossing situations in Na2 strong-field dissociation. This opens the possibility to get critical couples of wavelengths λ and field intensities I to reach ZWRs associated with the ground vibrationless level v =0 , that, contrary to other vibrational states (v >0 ), is not attainable for the commonly referred c+-type crossings. The morphology of such ZWRs in the laser (I ,λ ) parameter plane and their usefulness in filtration strategies aiming at molecular cooling down to the ground v =0 state are examined within the frame of an adiabatic transport scheme.
Triplet-singlet conversion in ultracold Cs$_2$ and production of ground state molecules
Bouloufa, Nadia; Aymar, Mireille; Dulieu, Olivier
2010-01-01
We propose a process to convert ultracold metastable Cs$_2$ molecules in their lowest triplet state into (singlet) ground state molecules in their lowest vibrational levels. Molecules are first pumped into an excited triplet state, and the triplet-singlet conversion is facilitated by a two-step spontaneous decay through the coupled $A^{1}\\Sigma_{u}^{+} \\sim b ^{3}\\Pi_{u}$ states. Using spectroscopic data and accurate quantum chemistry calculations for Cs$_2$ potential curves and transition dipole moments, we show that this process has a high rate and competes favorably with the single-photon decay back to the lowest triplet state. In addition, we demonstrate that this conversion process represents a loss channel for vibrational cooling of metastable triplet molecules, preventing an efficient optical pumping cycle down to low vibrational levels.
Quantum spin liquid ground states of the Heisenberg-Kitaev model on the triangular lattice
Kos, Pavel; Punk, Matthias
2017-01-01
We study quantum disordered ground states of the two-dimensional Heisenberg-Kitaev model on the triangular lattice using a Schwinger boson approach. Our aim is to identify and characterize potential gapped quantum spin liquid phases that are stabilized by anisotropic Kitaev interactions. For antiferromagnetic Heisenberg and Kitaev couplings and sufficiently small spin S , we find three different symmetric Z2 spin liquid phases, separated by two continuous quantum phase transitions. Interestingly, the gap of elementary excitations remains finite throughout the transitions. The first spin liquid phase corresponds to the well-known zero-flux state in the Heisenberg limit, which is stable with respect to small Kitaev couplings and develops 120∘ order in the semiclassical limit at large S . In the opposite Kitaev limit, we find a different spin liquid ground state, which is a quantum disordered version of a magnetically ordered state with antiferromagnetic chains, in accordance with results in the classical limit. Finally, at intermediate couplings, we find a spin liquid state with unusual spin correlations. Upon spinon condensation, this state develops Bragg peaks at incommensurate momenta in close analogy to the magnetically ordered Z2 vortex crystal phase, which has been analyzed in recent theoretical works.
Ground state study of the thin ferromagnetic nano-islands for artificial spin ice arrays
Vieira Júnior, D. S., E-mail: damiao.vieira@ifsudestemg.edu.br [Departamento Acadêmico de Matemática, Física e Estatística, Instituto Federal de Educação, Ciência e Tecnologia do Sudeste de Minas Gerais - Câmpus Rio Pomba, Rio Pomba, Minas Gerais 36180-000 (Brazil); Departamento de Física, Laboratório de Simulação Computacional, Universidade Federal de Juiz de Fora, Juiz de Fora, Minas Gerais 36036-330 (Brazil); Leonel, S. A., E-mail: sidiney@fisica.ufjf.br; Dias, R. A., E-mail: radias@fisica.ufjf.br; Toscano, D., E-mail: danilotoscano@fisica.ufjf.br; Coura, P. Z., E-mail: pablo@fisica.ufjf.br; Sato, F., E-mail: sjfsato@fisica.ufjf.br [Departamento de Física, Laboratório de Simulação Computacional, Universidade Federal de Juiz de Fora, Juiz de Fora, Minas Gerais 36036-330 (Brazil)
2014-09-07
In this work, we used numerical simulations to study the magnetic ground state of the thin elongated (elliptical) ferromagnetic nano-islands made of Permalloy. In these systems, the effects of demagnetization of dipolar source generate a strong magnetic anisotropy due to particle shape, defining two fundamental magnetic ground state configurations—vortex or type C. To describe the system, we considered a model Hamiltonian in which the magnetic moments interact through exchange and dipolar potentials. We studied the competition between the vortex states and aligned states—type C—as a function of the shape of each elliptical nano-islands and constructed a phase diagram vortex—type C state. Our results show that it is possible to obtain the elongated nano-islands in the C-state with aspect ratios less than 2, which is interesting from the technological point of view because it will be possible to use smaller islands in spin ice arrays. Generally, the experimental spin ice arrangements are made with quite elongated particles with aspect ratio approximately 3 to ensure the C-state.
Izmailov, Alexander F.; Myerson, Allan S.
1993-01-01
A new mathematical ansatz is developed for solution of the time-dependent Ginzburg-Landau nonlinear partial differential equation describing metastable state relaxation in binary (solute+solvent) non-critical solutions with non-conserved scalar order parameter in presence of a gravitational field. It has been demonstrated analytically that in such systems metastability initiates heterogeneous solute redistribution which results in the formation of a non-equilibrium singly-periodic spatial solute structure in the new solute-rich phase. The critical radius of nucleation and the induction time in these systems are gravity-dependent. It has also been proved that metastable state relaxation in vertical columns of supersaturated non-critical binary solutions leads to formation of the solute concentration gradient. Analytical expression for this concentration gradient is found and analysed. It is concluded that gravity can initiate phase separation (nucleation or spinodal decomposition).
Kosumi, Daisuke, E-mail: kosumi@sci.osaka-cu.ac.jp [Department of Physics, Graduate School of Science, Tohoku University, 6-3 Aramaki-Aza-Aoba, Sendai 980-8578 (Japan); Abe, Kenta; Karasawa, Hiroshi [Department of Physics, Graduate School of Science, Tohoku University, 6-3 Aramaki-Aza-Aoba, Sendai 980-8578 (Japan); Fujiwara, Masazumi [Department of Physics, Graduate School of Science, Osaka City University, 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585 (Japan); Cogdell, Richard J. [Glasgow Biomedical Research Center, University of Glasgow, 120 University Place, Glasgow G12 8TA, Scotland (United Kingdom); Hashimoto, Hideki [Department of Physics, Graduate School of Science, Osaka City University, 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585 (Japan); JST/CREST, 4-1-8 Hon-chou, Kawaguchi, Saitama 332-0012 (Japan); Yoshizawa, Masayuki [Department of Physics, Graduate School of Science, Tohoku University, 6-3 Aramaki-Aza-Aoba, Sendai 980-8578 (Japan); JST/CREST, 4-1-8 Hon-chou, Kawaguchi, Saitama 332-0012 (Japan)
2010-07-19
Femtosecond one- and two-photon pump-probe dispersive spectroscopic measurements have been applied to the investigation of the vibrational relaxation kinetics of the dark S{sub 1} (2{sup 1}A{sub g}{sup -}) state in {beta}-carotene, combining a higher sensitive detection system with tunable visible and infrared excitation pulses. The two-photon excitation measurements enable the preferential detection of the dark S{sub 1} state. The tunable infrared excitation pulses allowed selective excitation to a different vibrational level of S{sub 1}. The S{sub 1} dynamics at early delay times depend strongly on excitation energy. A dependence of the initial S{sub 1} dynamics on excitation energy is discussed in term of the vibrational relaxation of S{sub 1}.
Ground-state solution for a class of biharmonic equations including critical exponent
Liu, Hongliang; Chen, Haibo
2015-12-01
In this paper, we study the following biharmonic equations Δ^2 u = λ{|u|^{2^{astast}(s)-2}u/|x|^s} + β a(x)|u|^{r-2}u,quad xin {{R}}^N. Under some suitable assumptions of {λ}, {β} and {a(x)}, the existence of ground-state solution and nonexistence of nontrivial solution are obtained by using variational methods. Moreover, the phenomenon of concentration of solutions is also explored.
The role of correlation in the ground state energy of confined helium atom
Aquino, N. [Departamento de Física, Universidad Autónoma Metropolitana-Iztapalapa, Apartado Postal 55-534, 09340 México Distrito Federal (Mexico)
2014-01-14
We analyze the ground state energy of helium atom confined by spherical impenetrable walls, and the role of the correlation energy in the total energy. The confinement of an atom in a cavity is one way in which we can model the effect of the external pressure on an atom. The calculations of energy of the system are carried out by the variational method. We find that the correlation energy remains almost constant for a range values of size of the boxes analyzed.
Ground state Lamb-shift of heavy hydrogen-like ions: status and perspectives
Stoehlker, Th., E-mail: t.stoehlker@gsi.de; Beyer, H. F.; Gumberidze, A.; Kumar, A.; Liesen, D.; Reuschl, R.; Spillmann, U.; Trassinelli, M. [GSI Darmstadt (Germany)
2006-09-15
We present the current status in experimental investigations of the heaviest hydrogen-like systems at the Experimental Storage Ring (ESR) at GSI Darmstadt. Together with the most recent theoretical predictions the present experimental result provides a test of the leading quantum electrodynamical (QED) contributions on a percent level. In addition, the planned future experimental studies and related developments devoted to high-resolution spectroscopy of the ground-state in high-Z hydrogen-like systems are reviewed.
Ground state spin 0$^+$ dominance of many-body systems with random interactions and related topics
Arima, A; Zhao, Y M
2003-01-01
In this talk we shall show our recent results in understanding the spin$^{\\rm parity}$ 0$^+$ ground state (0 g.s.) dominance of many-body systems. We propose a simple approach to predict the spin $I$ g.s. probabilities which does not require the diagonalization of a Hamiltonian with random interactions. Some findings related to the 0 g.s. dominance will also be discussed.
Masses and magnetic moments of ground-state baryons in covariant baryon chiral perturbation theory
Geng, L S; Alvarez-Ruso, L; Vicente-Vacas, M J
2012-01-01
We report on some recent developments in our understanding of the light-quark mass dependence and the SU(3) flavor symmetry breaking corrections to the magnetic moments of the ground-state baryons in a covariant formulation of baryon chiral perturbation theory, the so-called EOMS formulation. We show that this covariant ChPT exhibits some promising features compared to its heavy-baryon and infrared counterparts.
Prevalence of Campylobacter species in ground water in Sokoto, Sokoto state, Nigeria
Agatha N. Ugboma; Muhammed D. Salihu; Abdullahi A. Magaji; Abubakar, Mikail B.
2013-01-01
Aim: The present study was conducted to determine the presence and prevalence of Campylobacter species in ground water in Sokoto, Sokoto State. Materials and Methods: The prevalence of Campylobacter species was determined by collecting a total of 74 water samples from wells in Sokoto over a period of four months from May to August 2011 and analyzed using cultural isolation techniques and biochemical characterization. Results: Totally 39 (52.70%) water samples were Campylobacter positive. The ...
Perturbative analysis of the ground-state wavefunctions of the quantum anharmonic oscillators
Xie Qiongtao [Department of Physics and Key Laboratory of Low-Dimensional Quantum Structure and Quantum Control of Ministry of Education, Hunan Normal University, Changsha 410081 (China)], E-mail: xieqiongtao@yahoo.cn
2009-10-23
We investigate the perturbative expansions of the ground-state wavefunctions of the quantum anharmonic oscillators. With an appropriate change of spatial scale, the weak-coupling Schroedinger equation is transformed to an equivalent strong-coupling one. The Friedberg-Lee-Zhao method is applied to obtain the improved perturbative expansions. These perturbative expansions give a correction to the WKB results for large spatial distances, and reproduce the conventional weak-coupling results for small spatial distances.
Perturbative analysis of the ground-state wavefunctions of the quantum anharmonic oscillators
Xie, Qiong-Tao
2009-10-01
We investigate the perturbative expansions of the ground-state wavefunctions of the quantum anharmonic oscillators. With an appropriate change of spatial scale, the weak-coupling Schrödinger equation is transformed to an equivalent strong-coupling one. The Friedberg-Lee-Zhao method is applied to obtain the improved perturbative expansions. These perturbative expansions give a correction to the WKB results for large spatial distances, and reproduce the conventional weak-coupling results for small spatial distances.
Diagrammatic perturbation theory applied to the ground state of the water molecule
Silver, D. M.; Wilson, S.
1977-01-01
The diagrammatic many-body perturbation theory is applied to the ground state of the water molecule within the algebraic approximation. Using four different basis sets, the total energy, the equilibrium OH bond length, and the equilibrium HOH bond angle are examined. The latter is found to be a particularly sensitive test of the convergence of perturbation expansions. Certain third-order results, which incorporate all two-, three-, and four-body effects, show evidence of good convergence properties.
Ground-State Bands of Fm and No Isotopes in Cluster Model
XU Chang; REN Zhong-Zhou
2006-01-01
We investigate the ground-state rotational bands of nuclei with Z ≥ 100 using cluster model proposed by Buck et al. [Phys. Rev. Lett. 94 (2005) 202501]. The core-cluster decomposition of each nucleus is determined by the corresponding electric quadrupole transition strength B(E2 : 2+ → 0+). The theoretical spectra of fermium and nobelium isotopes are compared with available experimental data. Good agreement between model and data is obtained.
A centred, elongated "ferric tetrahedron" with an S= 15/2 spin ground state.
Tabernor, James; Jones, Leigh F; Heath, Sarah L; Muryn, Chris; Aromi, Guillem; Ribas, Joan; Brechin, Euan K; Collison, David
2004-04-07
The reaction of anhydrous FeCl(3) with 1H-benzotriazole-1-methanol (Bta-CH(2)OH) in MeOH produces the pentanuclear complex [Fe(5)O(2)(OMe)(2)(Bta)(4)(BtaH)(MeOH)(5)Cl(5)], containing a distorted tetrahedron of four Fe ions centred on a fifth. The central Fe is antiferromagnetically coupled to the peripheral Fe ions resulting in an S= 15/2 spin ground state.
Ground state and orbital stability for the NLS equation on a general starlike graph with potentials
Cacciapuoti, Claudio; Finco, Domenico; Noja, Diego
2017-08-01
We consider a nonlinear Schrödinger equation (NLS) posed on a graph (or network) composed of a generic compact part to which a finite number of half-lines are attached. We call this structure a starlike graph. At the vertices of the graph interactions of δ-type can be present and an overall external potential is admitted. Under general assumptions on the potential, we prove that the NLS is globally well-posed in the energy domain. We are interested in minimizing the energy of the system on the manifold of constant mass (L 2-norm). When existing, the minimizer is called ground state and it is the profile of an orbitally stable standing wave for the NLS evolution. We prove that a ground state exists for sufficiently small masses whenever the quadratic part of the energy admits a simple isolated eigenvalue at the bottom of the spectrum (the linear ground state). This is a wide generalization of a result previously obtained for a star-graph with a single vertex. The main part of the proof is devoted to prove the concentration compactness principle for starlike structures; this is non trivial due to the lack of translation invariance of the domain. Then we show that a minimizing, bounded, H 1 sequence for the constrained NLS energy with external linear potentials is in fact convergent if its mass is small enough. Moreover we show that the ground state bifurcates from the vanishing solution at the bottom of the linear spectrum. Examples are provided with a discussion of the hypotheses on the linear part.
Stable π-Extended p -Quinodimethanes: Synthesis and Tunable Ground States
Zeng, Zebing
2014-12-18
© 2014 The Chemical Society of Japan and Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. p-Quinodimethane (p-QDM) is a highly reactive hydrocarbon showing large biradical character in the ground state. It has been demonstrated that incorporation of the p-QDM moiety into an aromatic hydrocarbon framework could lead to new π-conjugated systems with significant biradical character and unique optical, electronic and magnetic properties. On the other hand, the extension of p-QDM is expected to result in molecules with even larger biradical character and higher reactivity. Therefore, the synthesis of stable π-extended p-QDMs is very challenging. In this Personal Account we will briefly discuss different stabilizing strategies and synthetic methods towards stable π-extended p-QDMs with tunable ground states and physical properties, including two types of polycyclic hydrocarbons: (1) tetrabenzo-Tschitschibabin\\'s hydrocarbons, and (2) tetracyano-rylenequinodimethanes. We will discuss how the aromaticity, substituents and steric hindrance play important roles in determining their ground states and properties. Incorporation of the p-quinodimethane moiety into aromatic hydrocarbon frameworks can lead to new π-conjugated systems with significant biradical character and unique optical, electronic and magnetic properties. Furthermore, the extension of p-QDM is expected to result in molecules with even larger biradical character and higher reactivity. In this Personal Account, different stabilizing strategies and synthetic methods towards stable π-extended p-QDMs with tunable ground states and physical properties are briefly discussed, including the roles of aromaticity, substituents and steric hindrance.
Ground-State Ionization Potentials for Lithium through Neon Isoelectronic Sequences with Z=37-82
HUANG Jie; JIANG Gang; ZHAO Qian
2006-01-01
The ground-state ionization potentials of different isoelectronic sequences are calculated systemically with the multi-configuration Dirac-Fock method.The relativistic corrections,Breit and QED effects are included in the calculation.These results are compared with the scanty existing theoretical and experimental data in the literature.Analytical expressions are obtained for expressing our theoretical data along the different sequences.
Massless ground state for a compact SU(2 matrix model in 4D
Lyonell Boulton
2015-09-01
Full Text Available We show the existence and uniqueness of a massless supersymmetric ground state wavefunction of a SU(2 matrix model in a bounded smooth domain with Dirichlet boundary conditions. This is a gauge system and we provide a new framework to analyze the quantum spectral properties of this class of supersymmetric matrix models subject to constraints which can be generalized for arbitrary number of colors.
Xia Liu
2017-02-01
Full Text Available The discrete nonlinear Schrodinger equation is a nonlinear lattice system that appears in many areas of physics such as nonlinear optics, biomolecular chains and Bose-Einstein condensates. In this article, we consider a class of discrete nonlinear Schrodinger equations with unbounded potentials. We obtain some new sufficient conditions on the multiplicity results of ground state solutions for the equations by using the symmetric mountain pass lemma. Recent results in the literature are greatly improved.
Eigenfunctions of Five-Qubit XX Chain and Ground State Concurrence
LING Yin-Sheng
2008-01-01
Use Jordan-Wigner transformation the eigenstates and eigenenergies of five qubits XX chain including external magnetic field are obtained. The concurrences Co,1 and C0,2 of ground state are obtained. For the ferromagnetic,when [((√)5-1)/2]|J|
Creation of ultracold $^{87}$RbCs molecules in the rovibrational ground state
Molony, Peter K; Ji, Zhonghua; Lu, Bo; Köppinger, Michael P; Sueur, C Ruth Le; Blackley, Caroline L; Hutson, Jeremy M; Cornish, Simon L
2014-01-01
We report the creation of a sample of over 1000 ultracold $^{87}$RbCs molecules in the lowest rovibrational ground state, from an atomic mixture of $^{87}$Rb and Cs, by magnetoassociation on an interspecies Feshbach resonance followed by stimulated Raman adiabatic passage (STIRAP). We measure the binding energy of the RbCs molecule to be $h c \\times 3811.576(1)$ cm$^{-1}$ and the $|\
Ground State of the Universe and the Cosmological Constant. A Nonperturbative Analysis.
Husain, Viqar; Qureshi, Babar
2016-02-12
The physical Hamiltonian of a gravity-matter system depends on the choice of time, with the vacuum naturally identified as its ground state. We study the expanding Universe with scalar field in the volume time gauge. We show that the vacuum energy density computed from the resulting Hamiltonian is a nonlinear function of the cosmological constant and time. This result provides a new perspective on the relation between time, the cosmological constant, and vacuum energy.
The Potential Energy Surface for the Electronic Ground State of H 2Se Derived from Experiment
Jensen, P.; Kozin, I. N.
1993-07-01
The present paper reports a determination of the potential energy surface for the electronic ground state of the hydrogen selenide molecule through a direct least-squares fitting to experimental data using the MORBID (Morse oscillator rigid bender internal dynamics) approach developed by P. Jensen [ J. Mol. Spectrosc.128, 478-501 (1988); J. Chem. Soc. Faraday Trans. 284, 1315-1340 (1988)]. We have fitted a selection of 303 rotation-vibration energy spacings of H 280Se, D 280Se, and HD 80Se involving J ≤ 5 with a root-mean-square deviation of 0.0975 cm -1 for the rotational energy spacings and 0.268 cm -1 for the vibrational spacings. In the fitting, 14 parameters were varied. On the basis of the fitted potential surface we have studied the cluster effect in the vibrational ground state of H 2Se, i.e., the formation of nearly degenerate, four-member groups of rotational energy levels [see I. N. Kozin, S. Klee, P. Jensen, O. L. Polyansky, and I. M. Pavlichenkov. J. Mol. Spectrosc., 158, 409-422 (1993), and references therein]. The cluster formation becomes more pronounced with increasing J. For example, four-fold clusters formed in the vibrational ground state of H 280Se at J = 40 are degenerate to within a few MHz. Our predictions of the D 280Se energy spectrum show that for this molecule, the cluster formation is displaced towards higher J values than arc found for H 280Se. In the vibrational ground state, the qualitative deviation from the usual rigid rotor picture starts at J = 12 for H 280Se and at J = 18 for D 280Se, in full agreement with predictions from semiclassical theory. An interpretation of the cluster eigenstates is discussed.
Ground-state diagrams for lattice-gas models of catalytic CO oxidation
I.S.Bzovska
2007-01-01
Full Text Available Based on simple lattice models of catalytic carbon dioxide synthesis from oxygen and carbon monoxide, phase diagrams are investigated at temperature T=0 by incorporating the nearest-neighbor interactions on a catalyst surface. The main types of ground-state phase diagrams of two lattice models are classified describing the cases of clean surface and surface containing impurities. Nonuniform phases are obtained and the conditions of their existence dependent on the interaction parameters are established.
Ab initio organic chemistry : a survey of ground- and excited states and aromaticity
Havenith, R.W.A.
2001-01-01
This thesis describes the application of quantum mechanical methods on organic chemistry. The ground- and excited states of functionalized oligo(cyclohexylidenes) have been explored as in function of chain length, conformation and substitution. VB theory has been used to study the effect of cyclopentafusion on pyrene on its aromatic characteristics. Finally, the relevant part of the C6 H6 potentional energy surface has been explored to shed light on the reaction mechanism of the thermal elect...
Ground-state energy of the electron liquid in ultrathin wires.
Fogler, Michael M
2005-02-11
The ground-state energy and the density correlation function of the electron liquid in a thin one-dimensional wire are computed. The calculation is based on an approximate mapping of the problem with a realistic Coulomb interaction law onto exactly solvable models of mathematical physics. This approach becomes asymptotically exact in the limit of a small wire radius but remains numerically accurate even for modestly thin wires.
Ground state phase diagram of the half-filled bilayer Hubbard model
Golor, Michael; Reckling, Timo; Classen, Laura; Scherer, Michael M.; Wessel, Stefan
2014-01-01
Employing a combination of functional renormalization group calculations and projective determinantal quantum Monte Carlo simulations, we examine the Hubbard model on the square lattice bilayer at half filling. From this combined analysis, we obtain a comprehensive account on the ground state phase diagram with respect to the extent of the system's metallic and (antiferromagnetically ordered) Mott-insulating as well as band-insulating regions. By means of an unbiased functional renormalizatio...
Beckmann, Peter A; Rosenberg, Jessie; Nordstrom, Kerstin; Mallory, Clelia W; Mallory, Frank B
2006-03-23
We have observed and modeled the 1H and 19F solid-state nuclear spin relaxation process in polycrystalline 3-(trifluoromethyl)phenanthrene. The relaxation rates for the two spin species were observed from 85 to 300 K at the low NMR frequencies of omega/2pi = 22.5 and 53.0 MHz where CF3 rotation, characterized by a mean time tau between hops, is the only motion on the NMR time scale. All motional time scales (omegatau 1) are observed. The 1H spins are immobile on the NMR time scale but are coupled to the 19F spins via the unlike-spin dipole-dipole interaction. The temperature dependence of the observed relaxation rates (the relaxation is biexponential) shows considerable structure and a thorough analysis of Bloch-Wangsness-Redfield theory for this coupled spin system is provided. The activation energy for CF3 rotation is 11.5 +/- 0.7 kJ/mol, in excellent agreement with the calculation in a 13-molecule cluster provided in the companion paper where the crystal structure is reported and detailed ab initio electronic structure calculations are performed [Wang, X.; Mallory F. B.; Mallory, C. W; Beckmann, P. A.; Rheingold, A. L.; Francl, M. M J. Phys. Chem. A 2006, 110, 3954].
Zheng, Greg Y.; Rillema, D. Paul; DePriest, Jeff; Woods, Clifton
1998-07-13
Direct access to the triplet emitting state from the ground state is observed for Pt(II) complexes containing heterocyclic (CwedgeC', CwedgeN, NwedgeN') and bis(diphenylphosphino)alkane (PwedgeP') ligands. Extinction coefficients for such transitions are in the range 4-25 M(-)(1) cm(-)(1). Emission quantum yields resulting from singlet-to-triplet excitation are as high as 61-77 times the emission quantum yields resulting from singlet-to-singlet excitation at 296 K. The intersystem crossing quantum yield from the singlet excited state to triplet emitting state is lower than 2% at 296 K but is greatly enhanced at 77 K. The forbidden electronic transition observed for Pt(II) complexes is attributed to result from spin-orbit coupling due to the presence of Pt(II) in the skeleton structure. The importance of excitation spectra on the computation of emission quantum yields is discussed.
Hubbard models with nearly flat bands: Ground-state ferromagnetism driven by kinetic energy
Müller, Patrick; Richter, Johannes; Derzhko, Oleg
2016-04-01
We consider the standard repulsive Hubbard model with a flat lowest-energy band for two one-dimensional lattices (diamond chain and ladder) as well as for a two-dimensional lattice (bilayer) at half filling of the flat band. The considered models do not fall in the class of Mielke-Tasaki flat-band ferromagnets, since they do not obey the connectivity conditions. However, the ground-state ferromagnetism can emerge, if the flat band becomes dispersive. To study this kinetic-energy-driven ferromagnetism we use perturbation theory and exact diagonalization of finite lattices. We find as a typical scenario that small and moderate dispersion may lead to a ferromagnetic ground state for sufficiently large on-site Hubbard repulsion U >Uc , where Uc increases monotonically with the acquired bandwidth. However, we also observe for some specific parameter cases, that (i) ferromagnetism appears at already very small Uc, (ii) ferromagnetism does not show up at all, (iii) the critical on-site repulsion Uc is a nonmonotonic function of the bandwidth, or that (iv) a critical bandwidth is needed to open the window for ground-state ferromagnetism.
High spin polarization and the origin of unique ferromagnetic ground state in CuFeSb
Sirohi, Anshu; Singh, Chandan K.; Thakur, Gohil S.; Saha, Preetha; Gayen, Sirshendu; Gaurav, Abhishek; Jyotsna, Shubhra; Haque, Zeba; Gupta, L. C.; Kabir, Mukul; Ganguli, Ashok K.; Sheet, Goutam
2016-06-01
CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic ground state. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number of measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (˜47%). In order to understand the unique ground state of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique ground state of CuFeSb.
Uniqueness and symmetry of ground states for the L^2-critical boson star equation
Frank, Rupert L
2009-01-01
We prove uniqueness of ground state solutions for the $L^2$-critical boson star equation $\\sqrt{-\\Delta} u - \\big (|x|^{-1} \\ast |u|^2 \\big) u = -u$ in $\\R^3$, thereby settling a uniqueness conjecture of Lieb and Yau in [CMP \\textbf{112} (1987), 147--174] for the massless case. Our proof blends variational arguments with an harmonic extension to the halfspace $\\R^4_+ = \\R^3 \\times \\R_+$. Apart from uniqueness, we also establish the radial symmetry of ground state solutions (up to translations) as well as the nondegeneracy of the linearization. Our results provide an indispensable basis for the blowup analysis for the time-dependent $L^2$-critical massless boson star equation. The main result of this paper can be generalized to different fractional powers $(-\\Delta)^s$ and dimensions $d \\geq 3$. In particular, it can be regarded as the first non-perturbative uniqueness result for ground states of fractional elliptic nonlinear equations in higher space dimensions, beyond the conformally invariant case of Sobole...
Three-body correlations in the ground-state decay of 26O
Kohley, Z; Christian, G; DeYoung, P A; Finck, J E; Frank, N; Luther, B; Lunderberg, E; Jones, M; Mosby, S; Smith, J K; Spyrou, A; Thoennessen, M
2015-01-01
Background: Theoretical calculations have shown that the energy and angular correlations in the three-body decay of the two-neutron unbound O26 can provide information on the ground-state wave function, which has been predicted to have a dineutron configuration and 2n halo structure. Purpose: To use the experimentally measured three-body correlations to gain insight into the properties of O26, including the decay mechanism and ground-state resonance energy. Method: O26 was produced in a one-proton knockout reaction from F27 and the O24+n+n decay products were measured using the MoNA-Sweeper setup. The three-body correlations from the O26 ground-state resonance decay were extracted. The experimental results were compared to Monte Carlo simulations in which the resonance energy and decay mechanism were varied. Results: The measured three-body correlations were well reproduced by the Monte Carlo simulations but were not sensitive to the decay mechanism due to the experimental resolutions. However, the three-body...
Structural Studies of Metastable and Ground State Vortex Lattice Domains in MgB2
de Waard, E. R.; Kuhn, S. J.; Rastovski, C.; Eskildsen, M. R.; Leishman, A.; Dewhurst, C. D.; Debeer-Schmitt, L.; Littrell, K.; Karpinski, J.; Zhigadlo, N. D.
2015-03-01
Small-angle neutron scattering (SANS) studies of the vortex lattice (VL) in the type-II superconductor MgB2 have revealed an unprecedented degree of metastability that is demonstrably not due to vortex pinning, [C. Rastovski et al . , Phys. Rev. Lett. 111, 107002 (2013)]. Application of an AC magnetic field to drive the VL to the ground state revealed a two-step power law behavior, indicating a slow nucleation of ground state domains followed by a faster growth. The dependence on the number of applied AC cycles is reminiscent of jamming of soft, frictionless spheres. Here, we report on detailed structural studies of both metastable and ground state VL domains. These include measurements of VL correlation lengths as well as spatially resolved SANS measurements showing the VL domain distribution within the MgB2 single crystal. We discuss these results and how they may help to resolve the mechanism responsible for stabilizing the metastable VL phases. This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences under Award DE-FG02-10ER46783.
Oyarzabal, I; Ruiz, J; Ruiz, E; Aravena, D; Seco, J M; Colacio, E
2015-08-11
The trinuclear complex [ZnCl(μ-L)Dy(μ-L)ClZn]PF6 exhibits a single-molecule magnetic behaviour under zero field with a relatively large effective energy barrier of 186 cm(-1). Ab initio calculations reveal that the relaxation of the magnetization is symmetry-driven (the Dy(III) ion possesses a C2 symmetry) and occurs via the second excited state.
Lackner, Klaus S.; Zweig, George
1987-09-01
The arguments presented in the Comment by Liebman and Huheey are shown to be incorrect. The operational equivalence of Mulliken ground-state electronegativities and Pauling electronegativities is demonstrated for neutral atoms. It is shown that ground-state electronegativities and valence-state electronegativities for both neutral atoms and ions are also operationally equivalent. A single electronegativity scale based on Mulliken ground-state electronegativities may therefore be used for neutral atoms, ions, and fractionally charged atoms, as originally implied in the paper by Lackner and Zweig.
Shozo Tsunekawa
2003-01-01
Full Text Available The microwave spectrum of methyl formate has been observed in the 7-200 GHz region, and new 437 lines have been assigned to the first excited A torsional substate. Both excited state lines and ground state lines reported previously were analyzed simultaneously on the basis of an internal axis method Hamiltonian. A total of 3514 lines were fitted to a 10th-order reduced Hamiltonian model involving 67 molecular parameters to a 1s standard deviation of 179 kHz.
The fine structure levels for ground states of negative ions of nitrogen and phosphorus
Leyla Özdemir
2013-01-01
Full Text Available The fine structure levels for negative ions (anions of nitrogen and phosphorus have been investigated using multiconfiguration Hartree-Fock method within the framework of Breit-Pauli Hamiltonian (MCHF+BP. Nitrogen and phosphorus have half-filled outer shell in ground state 1s22s22p3 4S and 1s22s22p33s23p3 4S, respectively. It has been stated in most works that the negative ion of nitrogen is instable whereas the negative ion of phosphorus is stable. The results obtained have been compared with other works.
Ground state of excitons in quantum-dot quantum-well nanoparticles:stochastic variational method
Zhang Heng; Shi Jun-Jie
2004-01-01
Within the framework of effective mass approximation, the ground state of excitons confined in spherical core-shell quantum-dot quantum-well (QDQW) nanoparticles is solved by using the stochastic variational method, in which the finite band offset and the heavy (light) hole exciton states are considered. The calculated lse-lsh transition energies for the chosen CdS/HgS/CdS QDQW samples are in good agreement with the experimental measurements. Moreover,some previous theoretical results are improved.
Analytical expressions for partial wave two-body Coulomb transition matrices at ground-state energy
Kharchenko, V. F.
2016-11-01
Leaning upon the Fock method of the stereographic projection of the three-dimensional momentum space onto the four-dimensional unit sphere the possibility of the analytical solving of the Lippmann-Schwinger integral equation for the partial wave two-body Coulomb transition matrix at the ground bound state energy has been studied. In this case new expressions for the partial p-, d- and f-wave two-body Coulomb transition matrices have been obtained in the simple analytical form. The developed approach can also be extended to determine analytically the partial wave Coulomb transition matrices at the energies of excited bound states.
Ground State Solutions for a Semilinear Elliptic Equation Involving Concave-Convex Nonlinearities
KHAZAEE KOHPAR O; KHADEMLOO S
2013-01-01
This work is devoted to the existence and multiplicity properties of the grotmd state solutions of the semilinear boundary value problem-Au=λa(x)u｜u｜q-2+b(x) u ｜u｜2*-2 in a bounded domain coupled with Dirichlet boundary condition.Here 2* is the critical Sobolev exponent,and the term ground state refers to minimizers of the corresponding energy within the set of nontrivial positive solutions.Using the Nehari manifold method we prove that one can find an interval A such that there exist at least two positive solutions of the problem for λ ∈ A.
Ground states of bilayered and extended t-J-U models
Voo, Khee-Kyun
2015-09-01
The ground states of bilayered and extended t-J-U models are investigated with renormalized mean field theory. The trial wave functions are Gutzwiller projected Hartree-Fock states, and the site double occupancies are variational parameters. It is found that a spontaneous interlayer phase separation (PS) may arise in bilayers. In electron-hole doping asymmetric systems, the propensity for PS is stronger in electron doped bands. Via a PS, superconductivity can survive to lower doping densities, and antiferromagnetism in electron doped systems may survive to higher doping densities. The result is related to the superconducting cuprates.