The ground state tunneling splitting and the zero point energy of malonaldehyde: a quantum Monte Carlo determination.

PubMed

Viel, Alexandra; Coutinho-Neto, Maurício D; Manthe, Uwe

2007-01-14

Quantum dynamics calculations of the ground state tunneling splitting and of the zero point energy of malonaldehyde on the full dimensional potential energy surface proposed by Yagi et al. [J. Chem. Phys. 1154, 10647 (2001)] are reported. The exact diffusion Monte Carlo and the projection operator imaginary time spectral evolution methods are used to compute accurate benchmark results for this 21-dimensional ab initio potential energy surface. A tunneling splitting of 25.7+/-0.3 cm-1 is obtained, and the vibrational ground state energy is found to be 15 122+/-4 cm-1. Isotopic substitution of the tunneling hydrogen modifies the tunneling splitting down to 3.21+/-0.09 cm-1 and the vibrational ground state energy to 14 385+/-2 cm-1. The computed tunneling splittings are slightly higher than the experimental values as expected from the potential energy surface which slightly underestimates the barrier height, and they are slightly lower than the results from the instanton theory obtained using the same potential energy surface.

Superconductivity versus quantum criticality: Effects of thermal fluctuations

NASA Astrophysics Data System (ADS)

Wang, Huajia; Wang, Yuxuan; Torroba, Gonzalo

2018-02-01

We study the interplay between superconductivity and non-Fermi liquid behavior of a Fermi surface coupled to a massless SU(N ) matrix boson near the quantum critical point. The presence of thermal infrared singularities in both the fermionic self-energy and the gap equation invalidates the Eliashberg approximation, and makes the quantum-critical pairing problem qualitatively different from that at zero temperature. Taking the large N limit, we solve the gap equation beyond the Eliashberg approximation, and obtain the superconducting temperature Tc as a function of N . Our results show an anomalous scaling between the zero-temperature gap and Tc. For N greater than a critical value, we find that Tc vanishes with a Berezinskii-Kosterlitz-Thouless scaling behavior, and the system retains non-Fermi liquid behavior down to zero temperature. This confirms and extends previous renormalization-group analyses done at T =0 , and provides a controlled example of a naked quantum critical point. We discuss the crucial role of thermal fluctuations in relating our results with earlier work where superconductivity always develops due to the special role of the first Matsubara frequency.

Polymeric quantum mechanics and the zeros of the Riemann zeta function

NASA Astrophysics Data System (ADS)

Berra-Montiel, Jasel; Molgado, Alberto

We analyze the Berry-Keating model and the Sierra and Rodríguez-Laguna Hamiltonian within the polymeric quantization formalism. By using the polymer representation, we obtain for both models, the associated polymeric quantum Hamiltonians and the corresponding stationary wave functions. The self-adjointness condition provides a proper domain for the Hamiltonian operator and the energy spectrum, which turned out to be dependent on an introduced scale parameter. By performing a counting of semiclassical states, we prove that the polymer representation reproduces the smooth part of the Riemann-von Mangoldt formula, and also introduces a correction depending on the energy and the scale parameter. This may shed some light on the understanding of the fluctuation behavior of the zeros of the Riemann function from a purely quantum point of view.

Quantum dynamics modeled by interacting trajectories

NASA Astrophysics Data System (ADS)

Cruz-Rodríguez, L.; Uranga-Piña, L.; Martínez-Mesa, A.; Meier, C.

2018-03-01

We present quantum dynamical simulations based on the propagation of interacting trajectories where the effect of the quantum potential is mimicked by effective pseudo-particle interactions. The method is applied to several quantum systems, both for bound and scattering problems. For the bound systems, the quantum ground state density and zero point energy are shown to be perfectly obtained by the interacting trajectories. In the case of time-dependent quantum scattering, the Eckart barrier and uphill ramp are considered, with transmission coefficients in very good agreement with standard quantum calculations. Finally, we show that via wave function synthesis along the trajectories, correlation functions and energy spectra can be obtained based on the dynamics of interacting trajectories.

Rare-Region-Induced Avoided Quantum Criticality in Disordered Three-Dimensional Dirac and Weyl Semimetals

NASA Astrophysics Data System (ADS)

Pixley, J. H.; Huse, David A.; Das Sarma, S.

2016-04-01

We numerically study the effect of short-ranged potential disorder on massless noninteracting three-dimensional Dirac and Weyl fermions, with a focus on the question of the proposed (and extensively theoretically studied) quantum critical point separating semimetal and diffusive-metal phases. We determine the properties of the eigenstates of the disordered Dirac Hamiltonian (H ) and exactly calculate the density of states (DOS) near zero energy, using a combination of Lanczos on H2 and the kernel polynomial method on H . We establish the existence of two distinct types of low-energy eigenstates contributing to the disordered density of states in the weak-disorder semimetal regime. These are (i) typical eigenstates that are well described by linearly dispersing perturbatively dressed Dirac states and (ii) nonperturbative rare eigenstates that are weakly dispersive and quasilocalized in the real-space regions with the largest (and rarest) local random potential. Using twisted boundary conditions, we are able to systematically find and study these two (essentially independent) types of eigenstates. We find that the Dirac states contribute low-energy peaks in the finite-size DOS that arise from the clean eigenstates which shift and broaden in the presence of disorder. On the other hand, we establish that the rare quasilocalized eigenstates contribute a nonzero background DOS which is only weakly energy dependent near zero energy and is exponentially small at weak disorder. We also find that the expected semimetal to diffusive-metal quantum critical point is converted to an avoided quantum criticality that is "rounded out" by nonperturbative effects, with no signs of any singular behavior in the DOS at the energy of the clean Dirac point. However, the crossover effects of the avoided (or hidden) criticality manifest themselves in a so-called quantum critical fan region away from the Dirac energy. We discuss the implications of our results for disordered Dirac and Weyl semimetals, and reconcile the large body of existing numerical work showing quantum criticality with the existence of these nonperturbative effects.

Zero-point angular momentum of supersymmetric Penning trap

NASA Astrophysics Data System (ADS)

Zhang, Jian-zu; Xu, Qiang

2000-10-01

The quantum behavior of supersymmetric Penning trap, specially the superpartner of its angular momentum, is investigated in the formulation of multi-dimensional semiunitary transformation of supersymmetric quantum mechanics. In the limit case of vanishing kinetic energy it is found that its lowest angular momentum is 3ℏ/2, which provides a possibility of directly checking the idea of supersymmetric quantum mechanics and thus suggests a possible experimental verification about this prediction.

Observation of zero-point quantum fluctuations of a single-molecule magnet through the relaxation of its nuclear spin bath.

PubMed

Morello, A; Millán, A; de Jongh, L J

2014-03-21

A single-molecule magnet placed in a magnetic field perpendicular to its anisotropy axis can be truncated to an effective two-level system, with easily tunable energy splitting. The quantum coherence of the molecular spin is largely determined by the dynamics of the surrounding nuclear spin bath. Here we report the measurement of the nuclear spin-lattice relaxation rate 1/T1n in a single crystal of the single-molecule magnet Mn12-ac, at T ≈ 30 mK in perpendicular fields B⊥ up to 9 T. The relaxation channel at B ≈ 0 is dominated by incoherent quantum tunneling of the Mn12-ac spin S, aided by the nuclear bath itself. However for B⊥>5 T we observe an increase of 1/T1n by several orders of magnitude up to the highest field, despite the fact that the molecular spin is in its quantum mechanical ground state. This striking observation is a consequence of the zero-point quantum fluctuations of S, which allow it to mediate the transfer of energy from the excited nuclear spin bath to the crystal lattice at much higher rates. Our experiment highlights the importance of quantum fluctuations in the interaction between an "effective two-level system" and its surrounding spin bath.

Communication: A new ab initio potential energy surface for HCl-H2O, diffusion Monte Carlo calculations of D0 and a delocalized zero-point wavefunction.

PubMed

Mancini, John S; Bowman, Joel M

2013-03-28

We report a global, full-dimensional, ab initio potential energy surface describing the HCl-H2O dimer. The potential is constructed from a permutationally invariant fit, using Morse-like variables, to over 44,000 CCSD(T)-F12b∕aug-cc-pVTZ energies. The surface describes the complex and dissociated monomers with a total RMS fitting error of 24 cm(-1). The normal modes of the minima, low-energy saddle point and separated monomers, the double minimum isomerization pathway and electronic dissociation energy are accurately described by the surface. Rigorous quantum mechanical diffusion Monte Carlo (DMC) calculations are performed to determine the zero-point energy and wavefunction of the complex and the separated fragments. The calculated zero-point energies together with a De value calculated from CCSD(T) with a complete basis set extrapolation gives a D0 value of 1348 ± 3 cm(-1), in good agreement with the recent experimentally reported value of 1334 ± 10 cm(-1) [B. E. Casterline, A. K. Mollner, L. C. Ch'ng, and H. Reisler, J. Phys. Chem. A 114, 9774 (2010)]. Examination of the DMC wavefunction allows for confident characterization of the zero-point geometry to be dominant at the C(2v) double-well saddle point and not the C(s) global minimum. Additional support for the delocalized zero-point geometry is given by numerical solutions to the 1D Schrödinger equation along the imaginary-frequency out-of-plane bending mode, where the zero-point energy is calculated to be 52 cm(-1) above the isomerization barrier. The D0 of the fully deuterated isotopologue is calculated to be 1476 ± 3 cm(-1), which we hope will stand as a benchmark for future experimental work.

Investigating the significance of zero-point motion in small molecular clusters of sulphuric acid and water

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

Stinson, Jake L.; Kathmann, Shawn M.; Ford, Ian J.

2014-01-14

The nucleation of particles from trace gases in the atmosphere is an important source of cloud condensation nuclei (CCN), and these are vital for the formation of clouds in view of the high supersaturations required for homogeneous water droplet nucleation. The methods of quantum chemistry have increasingly been employed to model nucleation due to their high accuracy and efficiency in calculating configurational energies; and nucleation rates can be obtained from the associated free energies of particle formation. However, even in such advanced approaches, it is typically assumed that the nuclei have a classical nature, which is questionable for some systems.more » The importance of zero-point motion (also known as quantum nuclear dynamics) in modelling small clusters of sulphuric acid and water is tested here using the path integral molecular dynamics (PIMD) method at the density functional theory (DFT) level of theory. We observe a small zero-point effect on the the equilibrium structures of certain clusters. One configuration is found to display a bimodal behaviour at 300 K in contrast to the stable ionised state suggested from a zero temperature classical geometry optimisation. The general effect of zero-point motion is to promote the extent of proton transfer with respect to classical behaviour. We thank Prof. Angelos Michaelides and his group in University College London (UCL) for practical advice and helpful discussions. This work benefited from interactions with the Thomas Young Centre through seminar and discussions involving the PIMD method. SMK was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. JLS and IJF were supported by the IMPACT scheme at UCL and by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. We are grateful for use of the UCL Legion High Performance Computing Facility and the resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the U.S. Department of Energy, Office of Science of the under Contract No. DE-AC02-05CH11231.« less

Sensing Atomic Motion from the Zero Point to Room Temperature with Ultrafast Atom Interferometry.

PubMed

Johnson, K G; Neyenhuis, B; Mizrahi, J; Wong-Campos, J D; Monroe, C

2015-11-20

We sense the motion of a trapped atomic ion using a sequence of state-dependent ultrafast momentum kicks. We use this atom interferometer to characterize a nearly pure quantum state with n=1 phonon and accurately measure thermal states ranging from near the zero-point energy to n[over ¯]~10^{4}, with the possibility of extending at least 100 times higher in energy. The complete energy range of this method spans from the ground state to far outside of the Lamb-Dicke regime, where atomic motion is greater than the optical wavelength. Apart from thermometry, these interferometric techniques are useful for characterizing ultrafast entangling gates between multiple trapped ions.

Casimir energy between two parallel plates and projective representation of the Poincaré group

NASA Astrophysics Data System (ADS)

Akita, Takamaru; Matsunaga, Mamoru

2016-06-01

The Casimir effect is a physical manifestation of zero point energy of quantum vacuum. In a relativistic quantum field theory, Poincaré symmetry of the theory seems, at first sight, to imply that nonzero vacuum energy is inconsistent with translational invariance of the vacuum. In the setting of two uniform boundary plates at rest, quantum fields outside the plates have (1 +2 )-dimensional Poincaré symmetry. Taking a massless scalar field as an example, we have examined the consistency between the Poincaré symmetry and the existence of the vacuum energy. We note that, in quantum theory, symmetries are represented projectively in general and show that the Casimir energy is connected to central charges appearing in the algebra of generators in the projective representations.

Effect of transverse vibrations of fissile nuclei on the angular and spin distributions of low-energy fission fragments

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

Bunakov, V. E.; Kadmensky, S. G., E-mail: kadmensky@phys.vsu.ru; Lyubashevsky, D. E.

2016-05-15

It is shown that A. Bohr’s classic theory of angular distributions of fragments originating from low-energy fission should be supplemented with quantum corrections based on the involvement of a superposition of a very large number of angular momenta L{sub m} in the description of the relative motion of fragments flying apart along the straight line coincidentwith the symmetry axis. It is revealed that quantum zero-point wriggling-type vibrations of the fissile system in the vicinity of its scission point are a source of these angular momenta and of high fragment spins observed experimentally.

Magnification of signatures of a topological phase transition by quantum zero point motion

NASA Astrophysics Data System (ADS)

Lopes, Pedro L. e. S.; Ghaemi, Pouyan

2015-08-01

We show that the zero point motion of a vortex in superconducting doped topological insulators leads to significant changes in the electronic spectrum at the topological phase transition in this system. This topological phase transition is tuned by the doping level, and the corresponding effects are manifest in the density of states at energies which are on the order of the vortex fluctuation frequency. Although the electronic energy gap in the spectrum generated by a stationary vortex is but a small fraction of the bulk superconducting gap, the vortex fluctuation frequency may be much larger. As a result, this quantum zero point motion can induce a discontinuous change in the spectral features of the system at the topological vortex phase transition to energies which are well within the resolution of scanning tunneling microscopy. This discontinuous change is exclusive to superconducting systems in which we have a topological phase transition. Moreover, the phenomena studied in this paper present effects of Magnus forces on the vortex spectrum which are not present in the ordinary s -wave superconductors. Finally, we demonstrate explicitly that the vortex in this system is equivalent to a Kitaev chain. This allows for the mapping of the vortex fluctuating scenario in three dimensions into similar one-dimensional situations in which one may search for other novel signatures of topological phase transitions.

Toward simulating complex systems with quantum effects

NASA Astrophysics Data System (ADS)

Kenion-Hanrath, Rachel Lynn

Quantum effects like tunneling, coherence, and zero point energy often play a significant role in phenomena on the scales of atoms and molecules. However, the exact quantum treatment of a system scales exponentially with dimensionality, making it impractical for characterizing reaction rates and mechanisms in complex systems. An ongoing effort in the field of theoretical chemistry and physics is extending scalable, classical trajectory-based simulation methods capable of capturing quantum effects to describe dynamic processes in many-body systems; in the work presented here we explore two such techniques. First, we detail an explicit electron, path integral (PI)-based simulation protocol for predicting the rate of electron transfer in condensed-phase transition metal complex systems. Using a PI representation of the transferring electron and a classical representation of the transition metal complex and solvent atoms, we compute the outer sphere free energy barrier and dynamical recrossing factor of the electron transfer rate while accounting for quantum tunneling and zero point energy effects. We are able to achieve this employing only a single set of force field parameters to describe the system rather than parameterizing along the reaction coordinate. Following our success in describing a simple model system, we discuss our next steps in extending our protocol to technologically relevant materials systems. The latter half focuses on the Mixed Quantum-Classical Initial Value Representation (MQC-IVR) of real-time correlation functions, a semiclassical method which has demonstrated its ability to "tune'' between quantum- and classical-limit correlation functions while maintaining dynamic consistency. Specifically, this is achieved through a parameter that determines the quantumness of individual degrees of freedom. Here, we derive a semiclassical correction term for the MQC-IVR to systematically characterize the error introduced by different choices of simulation parameters, and demonstrate the ability of this approach to optimize MQC-IVR simulations.

A new approach to detecting gravitational waves via the coupling of gravity to the zero-point energy of the phonon modes of a superconductor

NASA Astrophysics Data System (ADS)

Inan, Nader A.

The response of a superconductor to a gravitational wave is shown to obey a London-like constituent equation. The Cooper pairs are described by the Ginzburg-Landau free energy density embedded in curved spacetime. The lattice ions are modeled by quantum harmonic oscillators characterized by quasi-energy eigenvalues. This formulation is shown to predict a dynamical Casimir effect since the zero-point energy of the ionic lattice phonons is modulated by the gravitational wave. It is also shown that the response to a gravitational wave is far less for the Cooper pair density than for the ionic lattice. This predicts a “charge separation effect” which can be used to detect the passage of a gravitational wave.

Exploring the importance of quantum effects in nucleation: The archetypical Nen case

NASA Astrophysics Data System (ADS)

Unn-Toc, Wesley; Halberstadt, Nadine; Meier, Christoph; Mella, Massimo

2012-07-01

The effect of quantum mechanics (QM) on the details of the nucleation process is explored employing Ne clusters as test cases due to their semi-quantal nature. In particular, we investigate the impact of quantum mechanics on both condensation and dissociation rates in the framework of the microcanonical ensemble. Using both classical trajectories and two semi-quantal approaches (zero point averaged dynamics, ZPAD, and Gaussian-based time dependent Hartree, G-TDH) to model cluster and collision dynamics, we simulate the dissociation and monomer capture for Ne8 as a function of the cluster internal energy, impact parameter and collision speed. The results for the capture probability Ps(b) as a function of the impact parameter suggest that classical trajectories always underestimate capture probabilities with respect to ZPAD, albeit at most by 15%-20% in the cases we studied. They also do so in some important situations when using G-TDH. More interestingly, dissociation rates kdiss are grossly overestimated by classical mechanics, at least by one order of magnitude. We interpret both behaviours as mainly due to the reduced amount of kinetic energy available to a quantum cluster for a chosen total internal energy. We also find that the decrease in monomer dissociation energy due to zero point energy effects plays a key role in defining dissociation rates. In fact, semi-quantal and classical results for kdiss seem to follow a common "corresponding states" behaviour when the proper definition of internal and dissociation energies are used in a transition state model estimation of the evaporation rate constants.

The dissociation and recombination rates of CH4 through the Ni(111) surface: The effect of lattice motion

NASA Astrophysics Data System (ADS)

Wang, Wenji; Zhao, Yi

2017-07-01

Methane dissociation is a prototypical system for the study of surface reaction dynamics. The dissociation and recombination rates of CH4 through the Ni(111) surface are calculated by using the quantum instanton method with an analytical potential energy surface. The Ni(111) lattice is treated rigidly, classically, and quantum mechanically so as to reveal the effect of lattice motion. The results demonstrate that it is the lateral displacements rather than the upward and downward movements of the surface nickel atoms that affect the rates a lot. Compared with the rigid lattice, the classical relaxation of the lattice can increase the rates by lowering the free energy barriers. For instance, at 300 K, the dissociation and recombination rates with the classical lattice exceed the ones with the rigid lattice by 6 and 10 orders of magnitude, respectively. Compared with the classical lattice, the quantum delocalization rather than the zero-point energy of the Ni atoms further enhances the rates by widening the reaction path. For instance, the dissociation rate with the quantum lattice is about 10 times larger than that with the classical lattice at 300 K. On the rigid lattice, due to the zero-point energy difference between CH4 and CD4, the kinetic isotope effects are larger than 1 for the dissociation process, while they are smaller than 1 for the recombination process. The increasing kinetic isotope effect with decreasing temperature demonstrates that the quantum tunneling effect is remarkable for the dissociation process.

Zero-Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances To Dissociate Correctly.

PubMed

Paul, Amit K; Hase, William L

2016-01-28

A zero-point energy (ZPE) constraint model is proposed for classical trajectory simulations of unimolecular decomposition and applied to CH4* → H + CH3 decomposition. With this model trajectories are not allowed to dissociate unless they have ZPE in the CH3 product. If not, they are returned to the CH4* region of phase space and, if necessary, given additional opportunities to dissociate with ZPE. The lifetime for dissociation of an individual trajectory is the time it takes to dissociate with ZPE in CH3, including multiple possible returns to CH4*. With this ZPE constraint the dissociation of CH4* is exponential in time as expected for intrinsic RRKM dynamics and the resulting rate constant is in good agreement with the harmonic quantum value of RRKM theory. In contrast, a model that discards trajectories without ZPE in the reaction products gives a CH4* → H + CH3 rate constant that agrees with the classical and not quantum RRKM value. The rate constant for the purely classical simulation indicates that anharmonicity may be important and the rate constant from the ZPE constrained classical trajectory simulation may not represent the complete anharmonicity of the RRKM quantum dynamics. The ZPE constraint model proposed here is compared with previous models for restricting ZPE flow in intramolecular dynamics, and connecting product and reactant/product quantum energy levels in chemical dynamics simulations.

Proposed Use of Zero Bias Diode Arrays as Thermal Electric Noise Rectifiers and Non-Thermal Energy Harvesters

NASA Astrophysics Data System (ADS)

Valone, Thomas F.

2009-03-01

The well known built-in voltage potential for some select semiconductor p-n junctions and various rectifying devices is proposed to be favorable for generating DC electricity at "zero bias" (with no DC bias voltage applied) in the presence of Johnson noise or 1/f noise which originates from the quantum vacuum (Koch et al., 1982). The 1982 Koch discovery that certain solid state devices exhibit measurable quantum noise has also recently been labeled a finding of dark energy in the lab (Beck and Mackey, 2004). Tunnel diodes are a class of rectifiers that are qualified and some have been credited with conducting only because of quantum fluctuations. Microwave diodes are also good choices since many are designed for zero bias operation. A completely passive, unamplified zero bias diode converter/detector for millimeter (GHz) waves was developed by HRL Labs in 2006 under a DARPA contract, utilizing a Sb-based "backward tunnel diode" (BTD). It is reported to be a "true zero-bias diode." It was developed for a "field radiometer" to "collect thermally radiated power" (in other words, 'night vision'). The diode array mounting allows a feed from horn antenna, which functions as a passive concentrating amplifier. An important clue is the "noise equivalent power" of 1.1 pW per root hertz and the "noise equivalent temperature difference" of 10° K, which indicate sensitivity to Johnson noise (Lynch, et al., 2006). There also have been other inventions such as "single electron transistors" that also have "the highest signal to noise ratio" near zero bias. Furthermore, "ultrasensitive" devices that convert radio frequencies have been invented that operate at outer space temperatures (3 degrees above zero point: 3° K). These devices are tiny nanotech devices which are suitable for assembly in parallel circuits (such as a 2-D array) to possibly produce zero point energy direct current electricity with significant power density (Brenning et al., 2006). Photovoltaic p-n junction cells are also considered for possible higher frequency ZPE transduction. Diode arrays of self-assembled molecular rectifiers or preferably, nano-sized cylindrical diodes are shown to reasonably provide for rectification of electron fluctuations from thermal and non-thermal ZPE sources to create an alternative energy DC electrical generator in the picowatt per diode range.

Quantum-Fluctuation-Initiated Coherence in Multioctave Raman Optical Frequency Combs

NASA Astrophysics Data System (ADS)

Wang, Y. Y.; Wu, Chunbai; Couny, F.; Raymer, M. G.; Benabid, F.

2010-09-01

We show experimentally and theoretically that the spectral components of a multioctave frequency comb spontaneously created by stimulated Raman scattering in a hydrogen-filled hollow-core photonic crystal fiber exhibit strong self-coherence and mutual coherence within each 12 ns driving laser pulse. This coherence arises in spite of the field’s initiation being from quantum zero-point fluctuations, which causes each spectral component to show large phase and energy fluctuations. This points to the possibility of an optical frequency comb with nonclassical correlations between all comb lines.

Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions

NASA Astrophysics Data System (ADS)

Savchenko, Ievgeniia; Gu, Bing; Heine, Thomas; Jakowski, Jacek; Garashchuk, Sophya

2017-02-01

The nuclear quantum effects on the zero-point energy (ZPE), influencing adsorption of H2 and isotopologues on metal ions, are examined using normal mode analysis of ab initio electronic structure results for complexes with 17 metal cations. The lightest metallic nuclei, Li and Be, are found to be the most 'quantum'. The largest selectivity in adsorption is predicted for Cu, Ni and Co ions. Analysis of the nuclear wavepacket dynamics on the ground state electronic potential energy surfaces (PES) performed for complexes of Li+ and Cu+2 with H2/D2/HD shows that the PES anharmonicity changes the ZPE by up to 9%.

Zero-Point Spin-Fluctuations of Single Adatoms.

PubMed

Ibañez-Azpiroz, Julen; Dos Santos Dias, Manuel; Blügel, Stefan; Lounis, Samir

2016-07-13

Stabilizing the magnetic signal of single adatoms is a crucial step toward their successful usage in widespread technological applications such as high-density magnetic data storage devices. The quantum mechanical nature of these tiny objects, however, introduces intrinsic zero-point spin-fluctuations that tend to destabilize the local magnetic moment of interest by dwindling the magnetic anisotropy potential barrier even at absolute zero temperature. Here, we elucidate the origins and quantify the effect of the fundamental ingredients determining the magnitude of the fluctuations, namely, the (i) local magnetic moment, (ii) spin-orbit coupling, and (iii) electron-hole Stoner excitations. Based on a systematic first-principles study of 3d and 4d adatoms, we demonstrate that the transverse contribution of the fluctuations is comparable in size to the magnetic moment itself, leading to a remarkable ≳50% reduction of the magnetic anisotropy energy. Our analysis gives rise to a comprehensible diagram relating the fluctuation magnitude to characteristic features of adatoms, providing practical guidelines for designing magnetically stable nanomagnets with minimal quantum fluctuations.

The emergence of gravity as a retro-causal post-inflation macro-quantum-coherent holographic vacuum Higgs-Goldstone field

NASA Astrophysics Data System (ADS)

Sarfatti, Jack; Levit, Creon

2009-06-01

We present a model for the origin of gravity, dark energy and dark matter: Dark energy and dark matter are residual pre-inflation false vacuum random zero point energy (w = - 1) of large-scale negative, and short-scale positive pressure, respectively, corresponding to the "zero point" (incoherent) component of a superfluid (supersolid) ground state. Gravity, in contrast, arises from the 2nd order topological defects in the post-inflation virtual "condensate" (coherent) component. We predict, as a consequence, that the LHC will never detect exotic real on-mass-shell particles that can explain dark matter ΩMDM approx 0.23. We also point out that the future holographic dark energy de Sitter horizon is a total absorber (in the sense of retro-causal Wheeler-Feynman action-at-a-distance electrodynamics) because it is an infinite redshift surface for static detectors. Therefore, the advanced Hawking-Unruh thermal radiation from the future de Sitter horizon is a candidate for the negative pressure dark vacuum energy.

QUANTUM MECHANICS. Quantum squeezing of motion in a mechanical resonator.

PubMed

Wollman, E E; Lei, C U; Weinstein, A J; Suh, J; Kronwald, A; Marquardt, F; Clerk, A A; Schwab, K C

2015-08-28

According to quantum mechanics, a harmonic oscillator can never be completely at rest. Even in the ground state, its position will always have fluctuations, called the zero-point motion. Although the zero-point fluctuations are unavoidable, they can be manipulated. Using microwave frequency radiation pressure, we have manipulated the thermal fluctuations of a micrometer-scale mechanical resonator to produce a stationary quadrature-squeezed state with a minimum variance of 0.80 times that of the ground state. We also performed phase-sensitive, back-action evading measurements of a thermal state squeezed to 1.09 times the zero-point level. Our results are relevant to the quantum engineering of states of matter at large length scales, the study of decoherence of large quantum systems, and for the realization of ultrasensitive sensing of force and motion. Copyright © 2015, American Association for the Advancement of Science.

Zero-Point Energy Leakage in Quantum Thermal Bath Molecular Dynamics Simulations.

PubMed

Brieuc, Fabien; Bronstein, Yael; Dammak, Hichem; Depondt, Philippe; Finocchi, Fabio; Hayoun, Marc

2016-12-13

The quantum thermal bath (QTB) has been presented as an alternative to path-integral-based methods to introduce nuclear quantum effects in molecular dynamics simulations. The method has proved to be efficient, yielding accurate results for various systems. However, the QTB method is prone to zero-point energy leakage (ZPEL) in highly anharmonic systems. This is a well-known problem in methods based on classical trajectories where part of the energy of the high-frequency modes is transferred to the low-frequency modes leading to a wrong energy distribution. In some cases, the ZPEL can have dramatic consequences on the properties of the system. Thus, we investigate the ZPEL by testing the QTB method on selected systems with increasing complexity in order to study the conditions and the parameters that influence the leakage. We also analyze the consequences of the ZPEL on the structural and vibrational properties of the system. We find that the leakage is particularly dependent on the damping coefficient and that increasing its value can reduce and, in some cases, completely remove the ZPEL. When using sufficiently high values for the damping coefficient, the expected energy distribution among the vibrational modes is ensured. In this case, the QTB method gives very encouraging results. In particular, the structural properties are well-reproduced. The dynamical properties should be regarded with caution although valuable information can still be extracted from the vibrational spectrum, even for large values of the damping term.

Proton Conductivity in Phosphoric Acid: The Role of Quantum Effects

DOE PAGES

Heres, M.; Wang, Y.; Griffin, P. J.; ...

2016-10-07

Phosphoric acid has one of the highest intrinsic proton conductivities of any known liquids, and the mechanism of this exceptional conductivity remains a puzzle. In our detailed experimental studies we discovered a strong isotope effect in the conductivity of phosphoric acids caused by (i) a strong isotope shift of the glass transition temperature and (ii) a significant reduction of the energy barrier by zero-point quantum fluctuations. Our results suggest that the high conductivity in phosphoric acids is caused by a very efficient proton transfer mechanism, which is strongly assisted by quantum effects.

Black hole firewalls require huge energy of measurement

NASA Astrophysics Data System (ADS)

Hotta, Masahiro; Matsumoto, Jiro; Funo, Ken

2014-06-01

The unitary moving mirror model is one of the best quantum systems for checking the reasoning of the original firewall paradox of Almheiri et al. [J. High Energy Phys. 02 (2013) 062] in quantum black holes. Though the late-time part of radiations emitted from the mirror is fully entangled with the early part, no firewall exists with a deadly, huge average energy flux in this model. This is because the high-energy entanglement structure of the discretized systems in almost maximally entangled states is modified so as to yield the correct description of low-energy effective field theory. Furthermore, the strong subadditivity paradox of firewalls is resolved using nonlocality of general one-particle states and zero-point fluctuation entanglement. Due to the Reeh-Schlieder theorem in quantum field theory, another firewall paradox is inevitably raised with quantum remote measurements in the model. We resolve this paradox from the viewpoint of the energy cost of measurements. No firewall appears, as long as the energy for the measurement is much smaller than the ultraviolet cutoff scale.

Quantum criticality at the superconductor-insulator transition revealed by specific heat measurements

PubMed Central

Poran, S.; Nguyen-Duc, T.; Auerbach, A.; Dupuis, N.; Frydman, A.; Bourgeois, Olivier

2017-01-01

The superconductor–insulator transition (SIT) is considered an excellent example of a quantum phase transition that is driven by quantum fluctuations at zero temperature. The quantum critical point is characterized by a diverging correlation length and a vanishing energy scale. Low-energy fluctuations near quantum criticality may be experimentally detected by specific heat, cp, measurements. Here we use a unique highly sensitive experiment to measure cp of two-dimensional granular Pb films through the SIT. The specific heat shows the usual jump at the mean field superconducting transition temperature marking the onset of Cooper pairs formation. As the film thickness is tuned towards the SIT, is relatively unchanged, while the magnitude of the jump and low-temperature specific heat increase significantly. This behaviour is taken as the thermodynamic fingerprint of quantum criticality in the vicinity of a quantum phase transition. PMID:28224994

Quantum criticality at the superconductor-insulator transition revealed by specific heat measurements.

PubMed

Poran, S; Nguyen-Duc, T; Auerbach, A; Dupuis, N; Frydman, A; Bourgeois, Olivier

2017-02-22

The superconductor-insulator transition (SIT) is considered an excellent example of a quantum phase transition that is driven by quantum fluctuations at zero temperature. The quantum critical point is characterized by a diverging correlation length and a vanishing energy scale. Low-energy fluctuations near quantum criticality may be experimentally detected by specific heat, c p , measurements. Here we use a unique highly sensitive experiment to measure c p of two-dimensional granular Pb films through the SIT. The specific heat shows the usual jump at the mean field superconducting transition temperature marking the onset of Cooper pairs formation. As the film thickness is tuned towards the SIT, is relatively unchanged, while the magnitude of the jump and low-temperature specific heat increase significantly. This behaviour is taken as the thermodynamic fingerprint of quantum criticality in the vicinity of a quantum phase transition.

Atomic-scale investigation of nuclear quantum effects of surface water: Experiments and theory

NASA Astrophysics Data System (ADS)

Guo, Jing; Li, Xin-Zheng; Peng, Jinbo; Wang, En-Ge; Jiang, Ying

2017-12-01

Quantum behaviors of protons in terms of tunneling and zero-point motion have significant effects on the macroscopic properties, structure, and dynamics of water even at room temperature or higher. In spite of tremendous theoretical and experimental efforts, accurate and quantitative description of the nuclear quantum effects (NQEs) is still challenging. The main difficulty lies in that the NQEs are extremely susceptible to the structural inhomogeneity and local environments, especially when interfacial systems are concerned. In this review article, we will highlight the recent advances of scanning tunneling microscopy and spectroscopy (STM/S), which allows the access to the quantum degree of freedom of protons both in real and energy space. In addition, we will also introduce recent development of ab initio path-integral molecular dynamics (PIMD) simulations at surfaces/interfaces, in which both the electrons and nuclei are treated as quantum particles in contrast to traditional ab initio molecular dynamics (MD). Then we will discuss how the combination of STM/S and PIMD are used to directly visualize the concerted quantum tunneling of protons within the water clusters and quantify the impact of zero-point motion on the strength of a single hydrogen bond (H bond) at a water/solid interface. Those results may open up the new possibility of exploring the exotic quantum states of light nuclei at surfaces, as well as the quantum coupling between the electrons and nuclei.

Thermodynamics in the vicinity of a relativistic quantum critical point in 2+1 dimensions.

PubMed

Rançon, A; Kodio, O; Dupuis, N; Lecheminant, P

2013-07-01

We study the thermodynamics of the relativistic quantum O(N) model in two space dimensions. In the vicinity of the zero-temperature quantum critical point (QCP), the pressure can be written in the scaling form P(T)=P(0)+N(T(3)/c(2))F(N)(Δ/T), where c is the velocity of the excitations at the QCP and |Δ| a characteristic zero-temperature energy scale. Using both a large-N approach to leading order and the nonperturbative renormalization group, we compute the universal scaling function F(N). For small values of N (N/~1) regimes, but fails to describe the nonmonotonic behavior of F(N) in the quantum critical regime. We discuss the renormalization-group flows in the various regimes near the QCP and make the connection with the quantum nonlinear sigma model in the renormalized classical regime. We compute the Berezinskii-Kosterlitz-Thouless transition temperature in the quantum O(2) model and find that in the vicinity of the QCP the universal ratio T(BKT)/ρ(s)(0) is very close to π/2, implying that the stiffness ρ(s)(T(BKT)(-)) at the transition is only slightly reduced with respect to the zero-temperature stiffness ρ(s)(0). Finally, we briefly discuss the experimental determination of the universal function F(2) from the pressure of a Bose gas in an optical lattice near the superfluid-Mott-insulator transition.

Quantum multicriticality in disordered Weyl semimetals

NASA Astrophysics Data System (ADS)

Luo, Xunlong; Xu, Baolong; Ohtsuki, Tomi; Shindou, Ryuichi

2018-01-01

In electronic band structure of solid-state material, two band-touching points with linear dispersion appear in pairs in the momentum space. When they annihilate each other, the system undergoes a quantum phase transition from a three-dimensional (3D) Weyl semimetal (WSM) phase to a band insulator phase such as a Chern band insulator (CI) phase. The phase transition is described by a new critical theory with a "magnetic dipole"-like object in the momentum space. In this paper, we reveal that the critical theory hosts a novel disorder-driven quantum multicritical point, which is encompassed by three quantum phases: a renormalized WSM phase, a CI phase, and a diffusive metal (DM) phase. Based on the renormalization group argument, we first clarify scaling properties around the band-touching points at the quantum multicritical point as well as all phase boundaries among these three phases. Based on numerical calculations of localization length, density of states, and critical conductance distribution, we next prove that a localization-delocalization transition between the CI phase with a finite zero-energy density of states (zDOS) and DM phase belongs to an ordinary 3D unitary class. Meanwhile, a localization-delocalization transition between the Chern insulator phase with zero zDOS and a renormalized WSM phase turns out to be a direct phase transition whose critical exponent ν =0.80 ±0.01 . We interpret these numerical results by a renormalization group analysis on the critical theory.

Relativistic particle in a box: Klein-Gordon versus Dirac equations

NASA Astrophysics Data System (ADS)

Alberto, Pedro; Das, Saurya; Vagenas, Elias C.

2018-03-01

The problem of a particle in a box is probably the simplest problem in quantum mechanics which allows for significant insight into the nature of quantum systems and thus is a cornerstone in the teaching of quantum mechanics. In relativistic quantum mechanics this problem allows also to highlight the implications of special relativity for quantum physics, namely the effect that spin has on the quantised energy spectra. To illustrate this point, we solve the problem of a spin zero relativistic particle in a one- and three-dimensional box using the Klein-Gordon equation in the Feshbach-Villars formalism. We compare the solutions and the energy spectra obtained with the corresponding ones from the Dirac equation for a spin one-half relativistic particle. We note the similarities and differences, in particular the spin effects in the relativistic energy spectrum. As expected, the non-relativistic limit is the same for both kinds of particles, since, for a particle in a box, the spin contribution to the energy is a relativistic effect.

Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates.

PubMed

Cendagorta, Joseph R; Powers, Anna; Hele, Timothy J H; Marsalek, Ondrej; Bačić, Zlatko; Tuckerman, Mark E

2016-11-30

Clathrate hydrates hold considerable promise as safe and economical materials for hydrogen storage. Here we present a quantum mechanical study of H 2 and D 2 diffusion through a hexagonal face shared by two large cages of clathrate hydrates over a wide range of temperatures. Path integral molecular dynamics simulations are used to compute the free-energy profiles for the diffusion of H 2 and D 2 as a function of temperature. Ring polymer molecular dynamics rate theory, incorporating both exact quantum statistics and approximate quantum dynamical effects, is utilized in the calculations of the H 2 and D 2 diffusion rates in a broad temperature interval. We find that the shape of the quantum free-energy profiles and their height relative to the classical free energy barriers at a given temperature, as well as the rate of diffusion, are strongly affected by competing quantum effects: above 25 K, zero-point energy (ZPE) perpendicular to the reaction path for diffusion between cavities decreases the quantum rate compared to the classical rate, whereas at lower temperatures tunneling outcompetes the ZPE and as a result the quantum rate is greater than the classical rate.

Shear modulus of neutron star crust

NASA Astrophysics Data System (ADS)

Baiko, D. A.

2011-09-01

The shear modulus of solid neutron star crust is calculated by the thermodynamic perturbation theory, taking into account ion motion. At a given density, the crust is modelled as a body-centred cubic Coulomb crystal of fully ionized atomic nuclei of one type with a uniform charge-compensating electron background. Classic and quantum regimes of ion motion are considered. The calculations in the classic temperature range agree well with previous Monte Carlo simulations. At these temperatures, the shear modulus is given by the sum of a positive contribution due to the static lattice and a negative ∝ T contribution due to the ion motion. The quantum calculations are performed for the first time. The main result is that at low temperatures the contribution to the shear modulus due to the ion motion saturates at a constant value, associated with zero-point ion vibrations. Such behaviour is qualitatively similar to the zero-point ion motion contribution to the crystal energy. The quantum effects may be important for lighter elements at higher densities, where the ion plasma temperature is not entirely negligible compared to the typical Coulomb ion interaction energy. The results of numerical calculations are approximated by convenient fitting formulae. They should be used for precise neutron star oscillation modelling, a rapidly developing branch of stellar seismology.

A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer.

PubMed

Czakó, Gábor; Kaledin, Alexey L; Bowman, Joel M

2010-04-28

We report the implementation of a previously suggested method to constrain a molecular system to have mode-specific vibrational energy greater than or equal to the zero-point energy in quasiclassical trajectory calculations [J. M. Bowman et al., J. Chem. Phys. 91, 2859 (1989); W. H. Miller et al., J. Chem. Phys. 91, 2863 (1989)]. The implementation is made practical by using a technique described recently [G. Czako and J. M. Bowman, J. Chem. Phys. 131, 244302 (2009)], where a normal-mode analysis is performed during the course of a trajectory and which gives only real-valued frequencies. The method is applied to the water dimer, where its effectiveness is shown by computing mode energies as a function of integration time. Radial distribution functions are also calculated using constrained quasiclassical and standard classical molecular dynamics at low temperature and at 300 K and compared to rigorous quantum path integral calculations.

Mixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectories

NASA Astrophysics Data System (ADS)

Bonhommeau, David; Truhlar, Donald G.

2008-07-01

The photodissociation dynamics of ammonia upon excitation of the out-of-plane bending mode (mode ν2 with n2=0,…,6 quanta of vibration) in the à electronic state is investigated by means of several mixed quantum/classical methods, and the calculated final-state properties are compared to experiments. Five mixed quantum/classical methods are tested: one mean-field approach (the coherent switching with decay of mixing method), two surface-hopping methods [the fewest switches with time uncertainty (FSTU) and FSTU with stochastic decay (FSTU/SD) methods], and two surface-hopping methods with zero-point energy (ZPE) maintenance [the FSTU /SD+trajectory projection onto ZPE orbit (TRAPZ) and FSTU /SD+minimal TRAPZ (mTRAPZ) methods]. We found a qualitative difference between final NH2 internal energy distributions obtained for n2=0 and n2>1, as observed in experiments. Distributions obtained for n2=1 present an intermediate behavior between distributions obtained for smaller and larger n2 values. The dynamics is found to be highly electronically nonadiabatic with all these methods. NH2 internal energy distributions may have a negative energy tail when the ZPE is not maintained throughout the dynamics. The original TRAPZ method was designed to maintain ZPE in classical trajectories, but we find that it leads to unphysically high internal vibrational energies. The mTRAPZ method, which is new in this work and provides a general method for maintaining ZPE in either single-surface or multisurface trajectories, does not lead to unphysical results and is much less time consuming. The effect of maintaining ZPE in mixed quantum/classical dynamics is discussed in terms of agreement with experimental findings. The dynamics for n2=0 and n2=6 are also analyzed to reveal details not available from experiment, in particular, the time required for quenching of electronic excitation and the adiabatic energy gap and geometry at the time of quenching.

Mixed quantum/classical investigation of the photodissociation of NH3(A) and a practical method for maintaining zero-point energy in classical trajectories.

PubMed

Bonhommeau, David; Truhlar, Donald G

2008-07-07

The photodissociation dynamics of ammonia upon excitation of the out-of-plane bending mode (mode nu(2) with n(2)=0,[ellipsis (horizontal)],6 quanta of vibration) in the A electronic state is investigated by means of several mixed quantum/classical methods, and the calculated final-state properties are compared to experiments. Five mixed quantum/classical methods are tested: one mean-field approach (the coherent switching with decay of mixing method), two surface-hopping methods [the fewest switches with time uncertainty (FSTU) and FSTU with stochastic decay (FSTU/SD) methods], and two surface-hopping methods with zero-point energy (ZPE) maintenance [the FSTUSD+trajectory projection onto ZPE orbit (TRAPZ) and FSTUSD+minimal TRAPZ (mTRAPZ) methods]. We found a qualitative difference between final NH(2) internal energy distributions obtained for n(2)=0 and n(2)>1, as observed in experiments. Distributions obtained for n(2)=1 present an intermediate behavior between distributions obtained for smaller and larger n(2) values. The dynamics is found to be highly electronically nonadiabatic with all these methods. NH(2) internal energy distributions may have a negative energy tail when the ZPE is not maintained throughout the dynamics. The original TRAPZ method was designed to maintain ZPE in classical trajectories, but we find that it leads to unphysically high internal vibrational energies. The mTRAPZ method, which is new in this work and provides a general method for maintaining ZPE in either single-surface or multisurface trajectories, does not lead to unphysical results and is much less time consuming. The effect of maintaining ZPE in mixed quantum/classical dynamics is discussed in terms of agreement with experimental findings. The dynamics for n(2)=0 and n(2)=6 are also analyzed to reveal details not available from experiment, in particular, the time required for quenching of electronic excitation and the adiabatic energy gap and geometry at the time of quenching.

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

PubMed

Qu, Chen; Bowman, Joel M

2016-07-14

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

Quantum dynamics study of H+NH3-->H2+NH2 reaction.

PubMed

Zhang, Xu Qiang; Cui, Qian; Zhang, John Z H; Han, Ke Li

2007-06-21

We report in this paper a quantum dynamics study for the reaction H+NH3-->NH2+H2 on the potential energy surface of Corchado and Espinosa-Garcia [J. Chem. Phys. 106, 4013 (1997)]. The quantum dynamics calculation employs the semirigid vibrating rotor target model [J. Z. H. Zhang, J. Chem. Phys. 111, 3929 (1999)] and time-dependent wave packet method to propagate the wave function. Initial state-specific reaction probabilities are obtained, and an energy correction scheme is employed to account for zero point energy changes for the neglected degrees of freedom in the dynamics treatment. Tunneling effect is observed in the energy dependency of reaction probability, similar to those found in H+CH4 reaction. The influence of rovibrational excitation on reaction probability and stereodynamical effect are investigated. Reaction rate constants from the initial ground state are calculated and are compared to those from the transition state theory and experimental measurement.

Expanding space-time and variable vacuum energy

NASA Astrophysics Data System (ADS)

Parmeggiani, Claudio

2017-08-01

The paper describes a cosmological model which contemplates the presence of a vacuum energy varying, very slightly (now), with time. The constant part of the vacuum energy generated, some 6 Gyr ago, a deceleration/acceleration transition of the metric expansion; so now, in an aged Universe, the expansion is inexorably accelerating. The vacuum energy varying part is instead assumed to be eventually responsible of an acceleration/deceleration transition, which occurred about 14 Gyr ago; this transition has a dynamic origin: it is a consequence of the general relativistic Einstein-Friedmann equations. Moreover, the vacuum energy (constant and variable) is here related to the zero-point energy of some quantum fields (scalar, vector, or spinor); these fields are necessarily described in a general relativistic way: their structure depends on the space-time metric, typically non-flat. More precisely, the commutators of the (quantum field) creation/annihilation operators are here assumed to depend on the local value of the space-time metric tensor (and eventually of its curvature); furthermore, these commutators rapidly decrease for high momentum values and they reduce to the standard ones for a flat metric. In this way, the theory is ”gravitationally” regularized; in particular, the zero-point (vacuum) energy density has a well defined value and, for a non static metric, depends on the (cosmic) time. Note that this varying vacuum energy can be negative (Fermi fields) and that a change of its sign typically leads to a minimum for the metric expansion factor (a ”bounce”).

Comment on "How the huge energy of quantum vacuum gravitates to drive the slow accelerating expansion of the Universe"

NASA Astrophysics Data System (ADS)

Mazzitelli, Francisco D.; Trombetta, Leonardo G.

2018-03-01

In a recent paper [Q. Wang, Z. Zhu, and W. G. Unruh, Phys. Rev. D 95, 103504 (2017), 10.1103/PhysRevD.95.103504] it was argued that, due to the fluctuations around its mean value, vacuum energy gravitates differently from what was previously assumed. As a consequence, the Universe would accelerate with a small Hubble expansion rate, solving the cosmological constant and dark energy problems. We point out here that the results depend on the type of cutoff used to evaluate the vacuum energy. In particular, they are not valid when one uses a covariant cutoff such that the zero-point energy density is positive definite.

Scalable designs for quasiparticle-poisoning-protected topological quantum computation with Majorana zero modes

NASA Astrophysics Data System (ADS)

Karzig, Torsten; Knapp, Christina; Lutchyn, Roman M.; Bonderson, Parsa; Hastings, Matthew B.; Nayak, Chetan; Alicea, Jason; Flensberg, Karsten; Plugge, Stephan; Oreg, Yuval; Marcus, Charles M.; Freedman, Michael H.

2017-06-01

We present designs for scalable quantum computers composed of qubits encoded in aggregates of four or more Majorana zero modes, realized at the ends of topological superconducting wire segments that are assembled into superconducting islands with significant charging energy. Quantum information can be manipulated according to a measurement-only protocol, which is facilitated by tunable couplings between Majorana zero modes and nearby semiconductor quantum dots. Our proposed architecture designs have the following principal virtues: (1) the magnetic field can be aligned in the direction of all of the topological superconducting wires since they are all parallel; (2) topological T junctions are not used, obviating possible difficulties in their fabrication and utilization; (3) quasiparticle poisoning is abated by the charging energy; (4) Clifford operations are executed by a relatively standard measurement: detection of corrections to quantum dot energy, charge, or differential capacitance induced by quantum fluctuations; (5) it is compatible with strategies for producing good approximate magic states.

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

NASA Astrophysics Data System (ADS)

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

2013-11-01

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

Phase transition with trivial quantum criticality in an anisotropic Weyl semimetal

NASA Astrophysics Data System (ADS)

Li, Xin; Wang, Jing-Rong; Liu, Guo-Zhu

2018-05-01

When a metal undergoes continuous quantum phase transition, the correlation length diverges at the critical point and the quantum fluctuation of order parameter behaves as a gapless bosonic mode. Generically, the coupling of this boson to fermions induces a variety of unusual quantum critical phenomena, such as non-Fermi liquid behavior and various emergent symmetries. Here, we perform a renormalization group analysis of the semimetal-superconductor quantum criticality in a three-dimensional anisotropic Weyl semimetal. Surprisingly, distinct from previously studied quantum critical systems, the anomalous dimension of anisotropic Weyl fermions flows to zero very quickly with decreasing energy, and the quasiparticle residue takes a nonzero value. These results indicate that the quantum fluctuation of superconducting order parameter is irrelevant at low energies, and a simple mean-field calculation suffices to capture the essential physics of the superconducting transition. We thus obtain a phase transition that exhibits trivial quantum criticality, which is unique comparing to other invariably nontrivial quantum critical systems. Our theoretical prediction can be experimentally verified by measuring the fermion spectral function and specific heat.

Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum.

PubMed

Vendrell, Oriol; Brill, Michael; Gatti, Fabien; Lauvergnat, David; Meyer, Hans-Dieter

2009-06-21

Quantum dynamical calculations are reported for the zero point energy, several low-lying vibrational states, and the infrared spectrum of the H(5)O(2)(+) cation. The calculations are performed by the multiconfiguration time-dependent Hartree (MCTDH) method. A new vector parametrization based on a mixed Jacobi-valence description of the system is presented. With this parametrization the potential energy surface coupling is reduced with respect to a full Jacobi description, providing a better convergence of the n-mode representation of the potential. However, new coupling terms appear in the kinetic energy operator. These terms are derived and discussed. A mode-combination scheme based on six combined coordinates is used, and the representation of the 15-dimensional potential in terms of a six-combined mode cluster expansion including up to some 7-dimensional grids is discussed. A statistical analysis of the accuracy of the n-mode representation of the potential at all orders is performed. Benchmark, fully converged results are reported for the zero point energy, which lie within the statistical uncertainty of the reference diffusion Monte Carlo result for this system. Some low-lying vibrationally excited eigenstates are computed by block improved relaxation, illustrating the applicability of the approach to large systems. Benchmark calculations of the linear infrared spectrum are provided, and convergence with increasing size of the time-dependent basis and as a function of the order of the n-mode representation is studied. The calculations presented here make use of recent developments in the parallel version of the MCTDH code, which are briefly discussed. We also show that the infrared spectrum can be computed, to a very good approximation, within D(2d) symmetry, instead of the G(16) symmetry used before, in which the complete rotation of one water molecule with respect to the other is allowed, thus simplifying the dynamical problem.

Quasiparticle breakdown in a quantum spin liquid.

PubMed

Stone, Matthew B; Zaliznyak, Igor A; Hong, Tao; Broholm, Collin L; Reich, Daniel H

2006-03-09

Much of modern condensed matter physics is understood in terms of elementary excitations, or quasiparticles--fundamental quanta of energy and momentum. Various strongly interacting atomic systems are successfully treated as a collection of quasiparticles with weak or no interactions. However, there are interesting limitations to this description: in some systems the very existence of quasiparticles cannot be taken for granted. Like unstable elementary particles, quasiparticles cannot survive beyond a threshold where certain decay channels become allowed by conservation laws; their spectrum terminates at this threshold. Such quasiparticle breakdown was first predicted for an exotic state of matter--super-fluid 4He at temperatures close to absolute zero, a quantum Bose liquid where zero-point atomic motion precludes crystallization. Here we show, using neutron scattering, that quasiparticle breakdown can also occur in a quantum magnet and, by implication, in other systems with Bose quasiparticles. We have measured spin excitations in a two-dimensional quantum magnet, piperazinium hexachlorodicuprate (PHCC), in which spin-1/2 copper ions form a non-magnetic quantum spin liquid, and find remarkable similarities with excitations in superfluid 4He. We observe a threshold momentum beyond which the quasiparticle peak merges with the two-quasiparticle continuum. It then acquires a finite energy width and becomes indistinguishable from a leading-edge singularity, so that excited states are no longer quasiparticles but occupy a wide band of energy. Our findings have important ramifications for understanding excitations with gapped spectra in many condensed matter systems, ranging from band insulators to high-transition-temperature superconductors.

Quantum critical point and spin fluctuations in lower-mantle ferropericlase

PubMed Central

Lyubutin, Igor S.; Struzhkin, Viktor V.; Mironovich, A. A.; Gavriliuk, Alexander G.; Naumov, Pavel G.; Lin, Jung-Fu; Ovchinnikov, Sergey G.; Sinogeikin, Stanislav; Chow, Paul; Xiao, Yuming; Hemley, Russell J.

2013-01-01

Ferropericlase [(Mg,Fe)O] is one of the most abundant minerals of the earth’s lower mantle. The high-spin (HS) to low-spin (LS) transition in the Fe2+ ions may dramatically alter the physical and chemical properties of (Mg,Fe)O in the deep mantle. To understand the effects of compression on the ground electronic state of iron, electronic and magnetic states of Fe2+ in (Mg0.75Fe0.25)O have been investigated using transmission and synchrotron Mössbauer spectroscopy at high pressures and low temperatures (down to 5 K). Our results show that the ground electronic state of Fe2+ at the critical pressure Pc of the spin transition close to T = 0 is governed by a quantum critical point (T = 0, P = Pc) at which the energy required for the fluctuation between HS and LS states is zero. Analysis of the data gives Pc = 55 GPa. Thermal excitation within the HS or LS states (T > 0 K) is expected to strongly influence the magnetic as well as physical properties of ferropericlase. Multielectron theoretical calculations show that the existence of the quantum critical point at temperatures approaching zero affects not only physical properties of ferropericlase at low temperatures but also its properties at P-T of the earth’s lower mantle. PMID:23589892

Nuclear quantum effects on adsorption of H 2 and isotopologues on metal ions

DOE PAGES

Savchenko, Ievgeniia; Gu, Bing; Heine, Thomas; ...

2017-01-03

The nuclear quantum effects on the zero-point energy (ZPE), influencing adsorption of Hmore » $$_2$$ and isotopologues on metal ions, are examined in this study using normal mode analysis of ab initio electronic structure results for complexes with 17 metal cations. To estimate for the anharmonicity, a nuclear wavepacket dynamics on the ground state electronic potential energy surfaces (PES) have been employed for complexes of Li$^+$ and Cu$$^{+2}$$ with H$$_2$$, D$$_2$$, HD. The dynamics analysis shows that incorporation of the PES anharmonicity changes the ZPE by up to 9%. Finally, the lightest metallic nuclei, Li and Be, are found to be the most 'quantum'. The largest selectivity in adsorption is predicted for Cu, Ni and Co ions.« less

Nanophysics in graphene: neutrino physics in quantum rings and superlattices.

PubMed

Fertig, H A; Brey, Luis

2010-12-13

Electrons in graphene at low energy obey a two-dimensional Dirac equation, closely analogous to that of neutrinos. As a result, quantum mechanical effects when the system is confined or subjected to potentials at the nanoscale may be quite different from what happens in conventional electronic systems. In this article, we review recent progress on two systems where this is indeed the case: quantum rings and graphene electrons in a superlattice potential. In the former case, we demonstrate that the spectrum reveals signatures of 'effective time-reversal symmetry breaking', in which the spectra are most naturally interpreted in terms of effective magnetic flux contained in the ring, even when no real flux is present. A one-dimensional superlattice potential is shown to induce strong band-structure changes, allowing the number of Dirac points at zero energy to be manipulated by the strength and/or period of the potential. The emergence of new Dirac points is shown to be accompanied by strong signatures in the conduction properties of the system.

The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian

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

Mastromatteo, Michael; Jackson, Bret, E-mail: jackson@chem.umass.edu

Electronic structure methods based on density functional theory are used to construct a reaction path Hamiltonian for CH{sub 4} dissociation on the Ni(100) and Ni(111) surfaces. Both quantum and quasi-classical trajectory approaches are used to compute dissociative sticking probabilities, including all molecular degrees of freedom and the effects of lattice motion. Both approaches show a large enhancement in sticking when the incident molecule is vibrationally excited, and both can reproduce the mode specificity observed in experiments. However, the quasi-classical calculations significantly overestimate the ground state dissociative sticking at all energies, and the magnitude of the enhancement in sticking with vibrationalmore » excitation is much smaller than that computed using the quantum approach or observed in the experiments. The origin of this behavior is an unphysical flow of zero point energy from the nine normal vibrational modes into the reaction coordinate, giving large values for reaction at energies below the activation energy. Perturbative assumptions made in the quantum studies are shown to be accurate at all energies studied.« less

Transmission of Helium Isotopes through Graphdiyne Pores: Tunneling versus Zero Point Energy Effects.

PubMed

Hernández, Marta I; Bartolomei, Massimiliano; Campos-Martínez, José

2015-10-29

Recent progress in the production of new two-dimensional (2D) nanoporous materials is attracting considerable interest for applications to isotope separation in gases. In this paper we report a computational study of the transmission of (4)He and (3)He through the (subnanometer) pores of graphdiyne, a recently synthesized 2D carbon material. The He-graphdiyne interaction is represented by a force field parametrized upon ab initio calculations, and the (4)He/(3)He selectivity is analyzed by tunneling-corrected transition state theory. We have found that both zero point energy (of the in-pore degrees of freedom) and tunneling effects play an extraordinary role at low temperatures (≈20-30 K). However, both quantum features work in opposite directions in such a way that the selectivity ratio does not reach an acceptable value. Nevertheless, the efficiency of zero point energy is in general larger, so that (4)He tends to diffuse faster than (3)He through the graphdiyne membrane, with a maximum performance at 23 K. Moreover, it is found that the transmission rates are too small in the studied temperature range, precluding practical applications. It is concluded that the role of the in-pore degrees of freedom should be included in computations of the transmission probabilities of molecules through nanoporous materials.

Conductivity of Weakly Disordered Metals Close to a "Ferromagnetic" Quantum Critical Point

NASA Astrophysics Data System (ADS)

Kastrinakis, George

2018-05-01

We calculate analytically the conductivity of weakly disordered metals close to a "ferromagnetic" quantum critical point in the low-temperature regime. Ferromagnetic in the sense that the effective carrier potential V(q,ω ), due to critical fluctuations, is peaked at zero momentum q=0. Vertex corrections, due to both critical fluctuations and impurity scattering, are explicitly considered. We find that only the vertex corrections due to impurity scattering, combined with the self-energy, generate appreciable effects as a function of the temperature T and the control parameter a, which measures the proximity to the critical point. Our results are consistent with resistivity experiments in several materials displaying typical Fermi liquid behaviour, but with a diverging prefactor of the T^2 term for small a.

Quantum principle of sensing gravitational waves: From the zero-point fluctuations to the cosmological stochastic background of spacetime

NASA Astrophysics Data System (ADS)

Quiñones, Diego A.; Oniga, Teodora; Varcoe, Benjamin T. H.; Wang, Charles H.-T.

2017-08-01

We carry out a theoretical investigation on the collective dynamics of an ensemble of correlated atoms, subject to both vacuum fluctuations of spacetime and stochastic gravitational waves. A general approach is taken with the derivation of a quantum master equation capable of describing arbitrary confined nonrelativistic matter systems in an open quantum gravitational environment. It enables us to relate the spectral function for gravitational waves and the distribution function for quantum gravitational fluctuations and to indeed introduce a new spectral function for the zero-point fluctuations of spacetime. The formulation is applied to two-level identical bosonic atoms in an off-resonant high-Q cavity that effectively inhibits undesirable electromagnetic delays, leading to a gravitational transition mechanism through certain quadrupole moment operators. The overall relaxation rate before reaching equilibrium is found to generally scale collectively with the number N of atoms. However, we are also able to identify certain states of which the decay and excitation rates with stochastic gravitational waves and vacuum spacetime fluctuations amplify more significantly with a factor of N2. Using such favorable states as a means of measuring both conventional stochastic gravitational waves and novel zero-point spacetime fluctuations, we determine the theoretical lower bounds for the respective spectral functions. Finally, we discuss the implications of our findings on future observations of gravitational waves of a wider spectral window than currently accessible. Especially, the possible sensing of the zero-point fluctuations of spacetime could provide an opportunity to generate initial evidence and further guidance of quantum gravity.

Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface.

PubMed

Barragán, Patricia; Pérez de Tudela, Ricardo; Qu, Chen; Prosmiti, Rita; Bowman, Joel M

2013-07-14

Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H7 (+)/D7 (+) cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H5 (+)(D5 (+))+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm(-1) are reported for H7 (+) and D7 (+), respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm(-1). These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H7 (+) and D7 (+). These are qualitatively described as a central H3 (+)/D3 (+) core surrounded by "solvent" H2/D2 molecules that nearly freely rotate.

Detailed study of the water trimer potential energy surface

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

Fowler, J.E.; Schaefer, H.F. III

The potential energy surface of the water trimer has been studied through the use of ab initio quantum mechanical methods. Five stationary points were located, including one minimum and two transition states. All geometries were optimized at levels up to the double-[Zeta] plus polarization plus diffuse (DZP + diff) single and double excitation coupled cluster (CCSD) level of theory. CCSD single energy points were obtained for the minimum, two transition states, and the water monomer using the triple-[Zeta] plus double polarization plus diffuse (TZ2P + diff) basis at the geometries predicted by the DZP + diff CCSD method. Reported aremore » the following: geometrical parameters, total and relative energies, harmonic vibrational frequencies and infrared intensities for the minimum, and zero point vibrational energies for the minimum, two transition states, and three separated water molecules. 27 refs., 5 figs., 10 tabs.« less

Efficient hydrogen isotopologues separation through a tunable potential barrier: The case of a C2N membrane.

PubMed

Qu, Yuanyuan; Li, Feng; Zhao, Mingwen

2017-05-03

Isotopes separation through quantum sieving effect of membranes is quite promising for industrial applications. For the light hydrogen isotopologues (eg. H 2 , D 2 ), the confinement of potential wells in porous membranes to isotopologues was commonly regarded to be crucial for highly efficient separation ability. Here, we demonstrate from first-principles that a potential barrier is also favorable for efficient hydrogen isotopologues separation. Taking an already-synthesized two-dimensional carbon nitride (C 2 N-h2D) as an example, we predict that the competition between quantum tunneling and zero-point-energy (ZPE) effects regulated by the tensile strain leads to high selectivity and permeance. Both kinetic quantum sieving and equilibrium quantum sieving effects are considered. The quantum effects revealed in this work offer a prospective strategy for highly efficient hydrogen isotopologues separation.

Experimental signatures of the inverted phase in InAs/GaSb coupled quantum wells

NASA Astrophysics Data System (ADS)

Karalic, Matija; Mueller, Susanne; Mittag, Christopher; Pakrouski, Kiryl; Wu, QuanSheng; Soluyanov, Alexey A.; Troyer, Matthias; Tschirky, Thomas; Wegscheider, Werner; Ensslin, Klaus; Ihn, Thomas

2016-12-01

Transport measurements are performed on InAs/GaSb double quantum wells at zero and finite magnetic fields applied parallel and perpendicular to the quantum wells. We investigate a sample in the inverted regime where electrons and holes coexist, and compare it with another sample in the noninverted semiconducting regime. The activated behavior in conjunction with a strong suppression of the resistance peak at the charge neutrality point in a parallel magnetic field attest to the topological hybridization gap between electron and hole bands in the inverted sample. We observe an unconventional Landau level spectrum with energy gaps modulated by the magnetic field applied perpendicular to the quantum wells. This is caused by a strong spin-orbit interaction provided jointly by the InAs and the GaSb quantum wells.

Dynamics of quantum correlation and coherence for two atoms coupled with a bath of fluctuating massless scalar field

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

Huang, Zhiming, E-mail: 465609785@qq.com; Situ, Haozhen, E-mail: situhaozhen@gmail.com

In this article, the dynamics of quantum correlation and coherence for two atoms interacting with a bath of fluctuating massless scalar field in the Minkowski vacuum is investigated. We firstly derive the master equation that describes the system evolution with initial Bell-diagonal state. Then we discuss the system evolution for three cases of different initial states: non-zero correlation separable state, maximally entangled state and zero correlation state. For non-zero correlation initial separable state, quantum correlation and coherence can be protected from vacuum fluctuations during long time evolution when the separation between the two atoms is relatively small. For maximally entangledmore » initial state, quantum correlation and coherence overall decrease with evolution time. However, for the zero correlation initial state, quantum correlation and coherence are firstly generated and then drop with evolution time; when separation is sufficiently small, they can survive from vacuum fluctuations. For three cases, quantum correlation and coherence first undergo decline and then fluctuate to relatively stable values with the increasing distance between the two atoms. Specially, for the case of zero correlation initial state, quantum correlation and coherence occur periodically revival at fixed zero points and revival amplitude declines gradually with increasing separation of two atoms.« less

Zero-field quantum critical point in Ce0.91Yb0.09CoIn5

NASA Astrophysics Data System (ADS)

Singh, Y. P.; Adhikari, R. B.; Haney, D. J.; White, B. D.; Maple, M. B.; Dzero, M.; Almasan, C. C.

2018-05-01

We present results of specific heat, electrical resistance, and magnetoresistivity measurements on single crystals of the heavy-fermion superconducting alloy Ce0.91Yb0.09CoIn5 . Non-Fermi-liquid to Fermi-liquid crossovers are clearly observed in the temperature dependence of the Sommerfeld coefficient γ and resistivity data. Furthermore, we show that the Yb-doped sample with x =0.09 exhibits universality due to an underlying quantum phase transition without an applied magnetic field by utilizing the scaling analysis of γ . Fitting of the heat capacity and resistivity data based on existing theoretical models indicates that the zero-field quantum critical point is of antiferromagnetic origin. Finally, we found that at zero magnetic field the system undergoes a third-order phase transition at the temperature Tc 3≈7 K.

Quantum Transport near the Charge Neutrality Point in Inverted Type-II InAs/GaSb Field-Effect Transistors

NASA Astrophysics Data System (ADS)

Pan, W.; Klem, J. F.; Kim, J. K.; Thalakulam, M.; Cich, M. J.; Lyo, S. K.

2013-03-01

We present here our recent quantum transport results around the charge neutrality point (CNP) in a type-II InAs/GaSb field-effect transistor. At zero magnetic field, a conductance minimum close to 4e2 / h develops at the CNP and it follows semi-logarithmic temperature dependence. In quantized magnetic (B) fields and at low temperatures, well developed integer quantum Hall states are observed in the electron as well as hole regimes. Electron transport shows noisy behavior around the CNP at extremely high B fields. When the diagonal conductivity σxx is plotted against the Hall conductivity σxy, a conductivity circle law is discovered, suggesting a chaotic quantum transport behavior. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects

NASA Astrophysics Data System (ADS)

Smith, Brendan; Akimov, Alexey V.

2018-04-01

A simple and robust methodology, dubbed Entangled Trajectories Hamiltonian Dynamics (ETHD), is developed to capture quantum nuclear effects such as tunneling and zero-point energy through the coupling of multiple classical trajectories. The approach reformulates the classically mapped second-order Quantized Hamiltonian Dynamics (QHD-2) in terms of coupled classical trajectories. The method partially enforces the uncertainty principle and facilitates tunneling. The applicability of the method is demonstrated by studying the dynamics in symmetric double well and cubic metastable state potentials. The methodology is validated using exact quantum simulations and is compared to QHD-2. We illustrate its relationship to the rigorous Bohmian quantum potential approach, from which ETHD can be derived. Our simulations show a remarkable agreement of the ETHD calculation with the quantum results, suggesting that ETHD may be a simple and inexpensive way of including quantum nuclear effects in molecular dynamics simulations.

Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water

NASA Astrophysics Data System (ADS)

Habershon, Scott; Manolopoulos, David E.

2009-12-01

The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.

Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water.

PubMed

Habershon, Scott; Manolopoulos, David E

2009-12-28

The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.

Andreev spectrum with high spin-orbit interactions: Revealing spin splitting and topologically protected crossings

NASA Astrophysics Data System (ADS)

Murani, A.; Chepelianskii, A.; Guéron, S.; Bouchiat, H.

2017-10-01

In order to point out experimentally accessible signatures of spin-orbit interaction, we investigate numerically the Andreev spectrum of a multichannel mesoscopic quantum wire (N) with high spin-orbit interaction coupled to superconducting electrodes (S), contrasting topological and nontopological behaviors. In the nontopological case (square lattice with Rashba interactions), we find that the Kramers degeneracy of Andreev levels is lifted by a phase difference between the S reservoirs except at multiples of π , when the normal quantum wires can host several conduction channels. The level crossings at these points invariant by time-reversal symmetry are not lifted by disorder. Whereas the dc Josephson current is insensitive to these level crossings, the high-frequency admittance (susceptibility) at finite temperature reveals these level crossings and the lifting of their degeneracy at π by a small Zeeman field. We have also investigated the hexagonal lattice with intrinsic spin-orbit interaction in the range of parameters where it is a two-dimensional topological insulator with one-dimensional helical edges protected against disorder. Nontopological superconducting contacts can induce topological superconductivity in this system characterized by zero-energy level crossing of Andreev levels. Both Josephson current and finite-frequency admittance carry then very specific signatures at low temperature of this disorder-protected Andreev level crossing at π and zero energy.

Walther Nernst, Albert Einstein, Otto Stern, and the Specific Heat of Hydrogen.

NASA Astrophysics Data System (ADS)

Gearhart, Clayton

2007-04-01

In 1911, the German physical chemist Walther Nernst observed that the new quantum theory might both clarify unresolved problems in the specific heats of gases and shed new light on quantum theory itself. He noted that measurements of the specific heat of hydrogen gas at low temperatures might be particularly informative. Arnold Euken, working in Nernst's laboratory in Berlin, published the first measurements in 1912. They showed a sharp drop, corresponding to the rotational degrees of freedom ``freezing out.'' Nernst also developed a theory in his 1911 paper, in which, remarkably, rotational energies were not quantized. Instead, the specific heat fell off because the gas was in equilibrium with quantized Planck oscillators. Nernst's theory was flawed But Einstein adopted an improved version at the 1911 Solvay Conference, and in 1913, he and Otto Stern published a more detailed treatment, in which they suggested tentatively that Planck's recently introduced zero-point energy might reduce or even eliminate the need to quantize physical systems. This episode points out just how mysterious quantum phenomena seemed early in the 20th century.

Electronic zero-point fluctuation forces inside circuit components

PubMed Central

Leonhardt, Ulf

2018-01-01

One of the most intriguing manifestations of quantum zero-point fluctuations are the van der Waals and Casimir forces, often associated with vacuum fluctuations of the electromagnetic field. We study generalized fluctuation potentials acting on internal degrees of freedom of components in electrical circuits. These electronic Casimir-like potentials are induced by the zero-point current fluctuations of any general conductive circuit. For realistic examples of an electromechanical capacitor and a superconducting qubit, our results reveal the possibility of tunable forces between the capacitor plates, or the level shifts of the qubit, respectively. Our analysis suggests an alternative route toward the exploration of Casimir-like fluctuation potentials, namely, by characterizing and measuring them as a function of parameters of the environment. These tunable potentials may be useful for future nanoelectromechanical and quantum technologies. PMID:29719863

Phase space theory of evaporation in neon clusters: the role of quantum effects.

PubMed

Calvo, F; Parneix, P

2009-12-31

Unimolecular evaporation of neon clusters containing between 14 and 148 atoms is theoretically investigated in the framework of phase space theory. Quantum effects are incorporated in the vibrational densities of states, which include both zero-point and anharmonic contributions, and in the possible tunneling through the centrifugal barrier. The evaporation rates, kinetic energy released, and product angular momentum are calculated as a function of excess energy or temperature in the parent cluster and compared to the classical results. Quantum fluctuations are found to generally increase both the kinetic energy released and the angular momentum of the product, but the effects on the rate constants depend nontrivially on the excess energy. These results are interpreted as due to the very few vibrational states available in the product cluster when described quantum mechanically. Because delocalization also leads to much narrower thermal energy distributions, the variations of evaporation observables as a function of canonical temperature appear much less marked than in the microcanonical ensemble. While quantum effects tend to smooth the caloric curve in the product cluster, the melting phase change clearly keeps a signature on these observables. The microcanonical temperature extracted from fitting the kinetic energy released distribution using an improved Arrhenius form further suggests a backbending in the quantum Ne(13) cluster that is absent in the classical system. Finally, in contrast to delocalization effects, quantum tunneling through the centrifugal barrier does not play any appreciable role on the evaporation kinetics of these rather heavy clusters.

Towards measuring quantum electrodynamic torque with a levitated nanorod

NASA Astrophysics Data System (ADS)

Xu, Zhujing; Bang, Jaehoon; Ahn, Jonghoon; Hoang, Thai M.; Li, Tongcang

2017-04-01

According to quantum electrodynamics, quantum fluctuations of electromagnetic fields give rise to a zero-point energy that never vanishes, even in the absence of electromagnetic sources. The interaction energy will not only lead to the well-known Casimir force but will also contribute to the Casimir torque for anisotropic materials. We propose to use an optically levitated nanorod in vacuum and a birefringent substrate to experimentally investigate the QED torque. We have previously observed the libration of an optically levitated non-spherical nanoparticle in vacuum and found it to be an ultrasensitive torque sensor. A nanorod with a long axis of 300nm and a diameter of 60nm levitated in vacuum at 10 (- 8) torr will have a remarkable torque detection sensitivity on the order of 10 (- 28) Nm/ √Hz, which will be sufficient to detect the Casimir torque. This work is partially supported by the National Science Foundation under Grant No.1555035-PHY.

Energy conversion modeling of the intrinsic persistent luminescence of solids via energy transfer paths between transition levels.

PubMed

Huang, Bolong; Sun, Mingzi

2017-04-05

An energy conversion model has been established for the intrinsic persistent luminescence in solids related to the native point defect levels, formations, and transitions. In this study, we showed how the recombination of charge carriers between different defect levels along the zero phonon line (ZPL) can lead to energy conversions supporting the intrinsic persistent phosphorescence in solids. This suggests that the key driving force for this optical phenomenon is the pair of electrons hopping between different charged defects with negative-U eff . Such a negative correlation energy will provide a sustainable energy source for electron-holes to further recombine in a new cycle with a specific quantum yield. This will help us to understand the intrinsic persistent luminescence with respect to native point defect levels as well as the correlations of electronics and energetics.

A Genuine Jahn-Teller System with Compressed Geometry and Quantum Effects Originating from Zero-Point Motion.

PubMed

Aramburu, José Antonio; García-Fernández, Pablo; García-Lastra, Juan María; Moreno, Miguel

2016-07-18

First-principle calculations together with analysis of the experimental data found for 3d(9) and 3d(7) ions in cubic oxides proved that the center found in irradiated CaO:Ni(2+) corresponds to Ni(+) under a static Jahn-Teller effect displaying a compressed equilibrium geometry. It was also shown that the anomalous positive g∥ shift (g∥ -g0 =0.065) measured at T=20 K obeys the superposition of the |3 z(2) -r(2) ⟩ and |x(2) -y(2) ⟩ states driven by quantum effects associated with the zero-point motion, a mechanism first put forward by O'Brien for static Jahn-Teller systems and later extended by Ham to the dynamic Jahn-Teller case. To our knowledge, this is the first genuine Jahn-Teller system (i.e. in which exact degeneracy exists at the high-symmetry configuration) exhibiting a compressed equilibrium geometry for which large quantum effects allow experimental observation of the effect predicted by O'Brien. Analysis of the calculated energy barriers for different Jahn-Teller systems allowed us to explain the origin of the compressed geometry observed for CaO:Ni(+) . © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic structure and quantum spin fluctuations at the magnetic phase transition in MnSi

NASA Astrophysics Data System (ADS)

Povzner, A. A.; Volkov, A. G.; Nogovitsyna, T. A.

2018-05-01

The effect of spin fluctuations on the heat capacity and homogeneous magnetic susceptibility of the chiral magnetic MnSi in the vicinity of magnetic transition has been investigated by using the free energy functional of the coupled electron and spin subsystems and taking into account the Dzyaloshinsky-Moriya interaction. For helical ferromagnetic ordering, we found that zero-point fluctuations of the spin density are large and comparable with fluctuations of the non-uniform magnetization. The amplitude of zero-point spin fluctuations shows a sharp decrease in the region of the magnetic phase transition. It is shown that sharp decrease of the amplitude of the quantum spin fluctuations results in the lambda-like maxima of the heat capacity and the homogeneous magnetic susceptibility. Above the temperature of the lambda anomaly, the spin correlation radius becomes less than the period of the helical structure and chiral fluctuations of the local magnetization appear. It is shown that formation of a "shoulder" on the temperature dependence of the heat capacity is due to disappearance of the local magnetization. Our finding allows to explain the experimentally observed features of the magnetic phase transition of MnSi as a result of the crossover of quantum and thermodynamic phase transitions.

Photonic zero mode in a non-Hermitian photonic lattice.

PubMed

Pan, Mingsen; Zhao, Han; Miao, Pei; Longhi, Stefano; Feng, Liang

2018-04-03

Zero-energy particles (such as Majorana fermions) are newly predicted quasiparticles and are expected to play an important role in fault-tolerant quantum computation. In conventional Hermitian quantum systems, however, such zero states are vulnerable and even become vanishing if couplings with surroundings are of the same topological nature. Here we demonstrate a robust photonic zero mode sustained by a spatial non-Hermitian phase transition in a parity-time (PT) symmetric lattice, despite the same topological order across the entire system. The non-Hermitian-enhanced topological protection ensures the reemergence of the zero mode at the phase transition interface when the two semi-lattices under different PT phases are decoupled effectively in their real spectra. Residing at the midgap level of the PT symmetric spectrum, the zero mode is topologically protected against topological disorder. We experimentally validated the robustness of the zero-energy mode by ultrafast heterodyne measurements of light transport dynamics in a silicon waveguide lattice.

Saddle point localization of molecular wavefunctions.

PubMed

Mellau, Georg Ch; Kyuberis, Alexandra A; Polyansky, Oleg L; Zobov, Nikolai; Field, Robert W

2016-09-15

The quantum mechanical description of isomerization is based on bound eigenstates of the molecular potential energy surface. For the near-minimum regions there is a textbook-based relationship between the potential and eigenenergies. Here we show how the saddle point region that connects the two minima is encoded in the eigenstates of the model quartic potential and in the energy levels of the [H, C, N] potential energy surface. We model the spacing of the eigenenergies with the energy dependent classical oscillation frequency decreasing to zero at the saddle point. The eigenstates with the smallest spacing are localized at the saddle point. The analysis of the HCN ↔ HNC isomerization states shows that the eigenstates with small energy spacing relative to the effective (v1, v3, ℓ) bending potentials are highly localized in the bending coordinate at the transition state. These spectroscopically detectable states represent a chemical marker of the transition state in the eigenenergy spectrum. The method developed here provides a basis for modeling characteristic patterns in the eigenenergy spectrum of bound states.

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

Veklenko, B. A., E-mail: veklenkoba@yandex.ru

It is shown theoretically that the electromagnetic background of longitudinal zero oscillations of a temperature-degenerate electron–ion plasma in a thermodynamic equilibrium state resonantly distorts the wave functions of its electrons. This gives rise to a characteristic quantum frequency that nonanalytically depends on Planck’s constant ℏ. Vacuum phenomena in plasma attributed to zero oscillations turn out to be anomalously large. Quantum corrections to the transverse dielectric permittivity of a degenerate electron–ion plasma, which are nonanalytic with respect to ℏ and are attributed to the zero-point oscillations of the plasma, are determined.

Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H.

PubMed

Pérez de Tudela, Ricardo; Aoiz, F J; Suleimanov, Yury V; Manolopoulos, David E

2012-02-16

A fundamental issue in the field of reaction dynamics is the inclusion of the quantum mechanical (QM) effects such as zero point energy (ZPE) and tunneling in molecular dynamics simulations, and in particular in the calculation of chemical reaction rates. In this work we study the chemical reaction between a muonium atom and a hydrogen molecule. The recently developed ring polymer molecular dynamics (RPMD) technique is used, and the results are compared with those of other methods. For this reaction, the thermal rate coefficients calculated with RPMD are found to be in excellent agreement with the results of an accurate QM calculation. The very minor discrepancies are within the convergence error even at very low temperatures. This exceptionally good agreement can be attributed to the dominant role of ZPE in the reaction, which is accounted for extremely well by RPMD. Tunneling only plays a minor role in the reaction.

From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H 2O ↔ HX + OH [X = F, Cl, and O( 3P)] Reactions

DOE PAGES

Li, Jun; Jiang, Bin; Song, Hongwei; ...

2015-04-17

Here, we survey the recent advances in theoretical understanding of quantum state resolved dynamics, using the title reactions as examples. It is shown that the progress was made possible by major developments in two areas. First, an accurate analytical representation of many high-level ab initio points over a large configuration space can now be made with high fidelity and the necessary permutation symmetry. The resulting full-dimensional global potential energy surfaces enable dynamical calculations using either quasi-classical trajectory or more importantly quantum mechanical methods. The second advance is the development of accurate and efficient quantum dynamical methods, which are necessary formore » providing a reliable treatment of quantum effects in reaction dynamics such as tunneling, resonances, and zero-point energy. The powerful combination of the two advances has allowed us to achieve a quantitatively accurate characterization of the reaction dynamics, which unveiled rich dynamical features such as steric steering, strong mode specificity, and bond selectivity. The dependence of reactivity on reactant modes can be rationalized by the recently proposed sudden vector projection model, which attributes the mode specificity and bond selectivity to the coupling of reactant modes with the reaction coordinate at the relevant transition state. The deeper insights provided by these theoretical studies have advanced our understanding of reaction dynamics to a new level.« less

Topological view of quantum tunneling coherent destruction

NASA Astrophysics Data System (ADS)

Bernardini, Alex E.; Chinaglia, Mariana

2017-08-01

Quantum tunneling of the ground and first excited states in a quantum superposition driven by a novel analytical configuration of a double-well (DW) potential is investigated. Symmetric and asymmetric potentials are considered as to support quantum mechanical zero mode and first excited state analytical solutions. Reporting about a symmetry breaking that supports the quantum conversion of a zero-mode stable vacuum into an unstable tachyonic quantum state, two inequivalent topological scenarios are supposed to drive stable tunneling and coherent tunneling destruction respectively. A complete prospect of the Wigner function dynamics, vector field fluxes and the time dependence of stagnation points is obtained for the analytical potentials that support stable and tachyonic modes.

Higher Dimensional Spacetimes for Visualizing and Modeling Subluminal, Luminal and Superluminal Flight

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

Froning, H. David; Meholic, Gregory V.

2010-01-28

This paper briefly explores higher dimensional spacetimes that extend Meholic's visualizable, fluidic views of: subluminal-luminal-superluminal flight; gravity, inertia, light quanta, and electromagnetism from 2-D to 3-D representations. Although 3-D representations have the potential to better model features of Meholic's most fundamental entities (Transluminal Energy Quantum) and of the zero-point quantum vacuum that pervades all space, the more complex 3-D representations loose some of the clarity of Meholic's 2-D representations of subluminal and superlumimal realms. So, much new work would be needed to replace Meholic's 2-D views of reality with 3-D ones.

Expedited Holonomic Quantum Computation via Net Zero-Energy-Cost Control in Decoherence-Free Subspace.

PubMed

Pyshkin, P V; Luo, Da-Wei; Jing, Jun; You, J Q; Wu, Lian-Ao

2016-11-25

Holonomic quantum computation (HQC) may not show its full potential in quantum speedup due to the prerequisite of a long coherent runtime imposed by the adiabatic condition. Here we show that the conventional HQC can be dramatically accelerated by using external control fields, of which the effectiveness is exclusively determined by the integral of the control fields in the time domain. This control scheme can be realized with net zero energy cost and it is fault-tolerant against fluctuation and noise, significantly relaxing the experimental constraints. We demonstrate how to realize the scheme via decoherence-free subspaces. In this way we unify quantum robustness merits of this fault-tolerant control scheme, the conventional HQC and decoherence-free subspace, and propose an expedited holonomic quantum computation protocol.

Expedited Holonomic Quantum Computation via Net Zero-Energy-Cost Control in Decoherence-Free Subspace

PubMed Central

Pyshkin, P. V.; Luo, Da-Wei; Jing, Jun; You, J. Q.; Wu, Lian-Ao

2016-01-01

Holonomic quantum computation (HQC) may not show its full potential in quantum speedup due to the prerequisite of a long coherent runtime imposed by the adiabatic condition. Here we show that the conventional HQC can be dramatically accelerated by using external control fields, of which the effectiveness is exclusively determined by the integral of the control fields in the time domain. This control scheme can be realized with net zero energy cost and it is fault-tolerant against fluctuation and noise, significantly relaxing the experimental constraints. We demonstrate how to realize the scheme via decoherence-free subspaces. In this way we unify quantum robustness merits of this fault-tolerant control scheme, the conventional HQC and decoherence-free subspace, and propose an expedited holonomic quantum computation protocol. PMID:27886234

Derivation of the cut-off length from the quantum quadratic enhancement of a mass in vacuum energy constant Lambda

NASA Astrophysics Data System (ADS)

Fukushima, Kimichika; Sato, Hikaru

2018-04-01

Ultraviolet self-interaction energies in field theory sometimes contain meaningful physical quantities. The self-energies in such as classical electrodynamics are usually subtracted from the rest mass. For the consistent treatment of energies as sources of curvature in the Einstein field equations, this study includes these subtracted self-energies into vacuum energy expressed by the constant Lambda (used in such as Lambda-CDM). In this study, the self-energies in electrodynamics and macroscopic classical Einstein field equations are examined, using the formalisms with the ultraviolet cut-off scheme. One of the cut-off formalisms is the field theory in terms of the step-function-type basis functions, developed by the present authors. The other is a continuum theory of a fundamental particle with the same cut-off length. Based on the effectiveness of the continuum theory with the cut-off length shown in the examination, the dominant self-energy is the quadratic term of the Higgs field at a quantum level (classical self-energies are reduced to logarithmic forms by quantum corrections). The cut-off length is then determined to reproduce today's tiny value of Lambda for vacuum energy. Additionally, a field with nonperiodic vanishing boundary conditions is treated, showing that the field has no zero-point energy.

A new ab initio potential energy surface of LiClH (1A') system and quantum dynamics calculation for Li + HCl (v = 0, j = 0-2) → LiCl + H reaction

NASA Astrophysics Data System (ADS)

Tan, Rui Shan; Zhai, Huan Chen; Yan, Wei; Gao, Feng; Lin, Shi Ying

2017-04-01

A new ab initio potential energy surface (PES) for the ground state of Li + HCl reactive system has been constructed by three-dimensional cubic spline interpolation of 36 654 ab initio points computed at the MRCI+Q/aug-cc-pV5Z level of theory. The title reaction is found to be exothermic by 5.63 kcal/mol (9 kcal/mol with zero point energy corrections), which is very close to the experimental data. The barrier height, which is 2.99 kcal/mol (0.93 kcal/mol for the vibrationally adiabatic barrier height), and the depth of van der Waals minimum located near the entrance channel are also in excellent agreement with the experimental findings. This study also identified two more van der Waals minima. The integral cross sections, rate constants, and their dependence on initial rotational states are calculated using an exact quantum wave packet method on the new PES. They are also in excellent agreement with the experimental measurements.

Internal proton transfer and H2 rotations in the H5(+) cluster: a marked influence on its thermal equilibrium state.

PubMed

de Tudela, Ricardo Pérez; Barragán, Patricia; Prosmiti, Rita; Villarreal, Pablo; Delgado-Barrio, Gerardo

2011-03-31

Classical and path integral Monte Carlo (CMC, PIMC) "on the fly" calculations are carried out to investigate anharmonic quantum effects on the thermal equilibrium structure of the H5(+) cluster. The idea to follow in our computations is based on using a combination of the above-mentioned nuclear classical and quantum statistical methods, and first-principles density functional (DFT) electronic structure calculations. The interaction energies are computed within the DFT framework using the B3(H) hybrid functional, specially designed for hydrogen-only systems. The global minimum of the potential is predicted to be a nonplanar configuration of C(2v) symmetry, while the next three low-lying stationary points on the surface correspond to extremely low-energy barriers for the internal proton transfer and to the rotation of the H2 molecules, around the C2 axis of H5(+), connecting the symmetric C(2v) minima in the planar and nonplanar orientations. On the basis of full-dimensional converged PIMC calculations, results on the quantum vibrational zero-point energy (ZPE) and state of H5(+) are reported at a low temperature of 10 K, and the influence of the above-mentioned topological features of the surface on its probability distributions is clearly demonstrated.

Quantum memories with zero-energy Majorana modes and experimental constraints

NASA Astrophysics Data System (ADS)

Ippoliti, Matteo; Rizzi, Matteo; Giovannetti, Vittorio; Mazza, Leonardo

2016-06-01

In this work we address the problem of realizing a reliable quantum memory based on zero-energy Majorana modes in the presence of experimental constraints on the operations aimed at recovering the information. In particular, we characterize the best recovery operation acting only on the zero-energy Majorana modes and the memory fidelity that can be therewith achieved. In order to understand the effect of such restriction, we discuss two examples of noise models acting on the topological system and compare the amount of information that can be recovered by accessing either the whole system, or the zero modes only, with particular attention to the scaling with the size of the system and the energy gap. We explicitly discuss the case of a thermal bosonic environment inducing a parity-preserving Markovian dynamics in which the memory fidelity achievable via a read-out of the zero modes decays exponentially in time, independent from system size. We argue, however, that even in the presence of said experimental limitations, the Hamiltonian gap is still beneficial to the storage of information.

Role of zero-point effects in stabilizing the ground state structure of bulk Fe2P

NASA Astrophysics Data System (ADS)

Bhat, Soumya S.; Gupta, Kapil; Bhattacharjee, Satadeep; Lee, Seung-Cheol

2018-05-01

Structural stability of Fe2P is investigated in detail using first-principles calculations based on density functional theory. While the orthorhombic C23 phase is found to be energetically more stable, the experiments suggest it to be hexagonal C22 phase. In the present study, we show that in order to obtain the correct ground state structure of Fe2P from the first-principles based methods it is utmost necessary to consider the zero-point effects such as zero-point vibrations and spin fluctuations. This study demonstrates an exceptional case where a bulk material is stabilized by quantum effects, which are usually important in low-dimensional materials. Our results also indicate the possibility of magnetic field induced structural quantum phase transition in Fe2P, which should form the basis for further theoretical and experimental efforts.

Interuniversal entanglement in a cyclic multiverse

NASA Astrophysics Data System (ADS)

Robles-Pérez, Salvador; Balcerzak, Adam; Dąbrowski, Mariusz P.; Krämer, Manuel

2017-04-01

We study scenarios of parallel cyclic multiverses which allow for a different evolution of the physical constants, while having the same geometry. These universes are classically disconnected, but quantum-mechanically entangled. Applying the thermodynamics of entanglement, we calculate the temperature and the entropy of entanglement. It emerges that the entropy of entanglement is large at big bang and big crunch singularities of the parallel universes as well as at the maxima of the expansion of these universes. The latter seems to confirm earlier studies that quantum effects are strong at turning points of the evolution of the universe performed in the context of the timeless nature of the Wheeler-DeWitt equation and decoherence. On the other hand, the entropy of entanglement at big rip singularities is going to zero despite its presumably quantum nature. This may be an effect of total dissociation of the universe structures into infinitely separated patches violating the null energy condition. However, the temperature of entanglement is large/infinite at every classically singular point and at maximum expansion and seems to be a better measure of quantumness.

Quantum-Critical Dynamics of the Skyrmion Lattice.

NASA Astrophysics Data System (ADS)

Green, Andrew G.

2002-03-01

Slightly away from exact filling of the lowest Landau level, the quantum Hall ferromagnet contains a finite density of magnetic vortices or Skyrmions[1,2]. These Skyrmions are expected to form a square lattice[3], the low energy excitations of which (translation/phonon modes and rotation/breathing modes) lead to dramatically enhanced nuclear relaxation[4,5]. Upon changing the filling fraction, the rotational modes undergo a quantum phase transition where zero-point fluctuations destroy the orientational order of the Skyrmions[4,6]. I will discuss the effect of this quantum critical point upon nuclear spin relaxation[7]. [1]S. L. Sondhi et al., Phys. Rev. B47, 16419 (1993). [2]S. E. Barrett et al., Phys. Rev. Lett. 74, 5112 (1995), A. Schmeller et al., Phys. Rev. Lett. 75, 4290 (1995). [3]L. Brey et al, Phys. Rev. Lett. 75, 2562 (1995). [4]R. Côté et al., Phys. Rev. Lett. 78, 4825 (1997). [5]R. Tycko et al., Science 268, 1460 (1995). [6]Yu V. Nazarov and A. V. Khaetskii, Phys. Rev. Lett. 80, 576 (1998). [7]A. G. Green, Phys. Rev. B61, R16 299 (2000).

High resolution study of magnetic ordering at absolute zero.

PubMed

Lee, M; Husmann, A; Rosenbaum, T F; Aeppli, G

2004-05-07

High resolution pressure measurements in the zero-temperature limit provide a unique opportunity to study the behavior of strongly interacting, itinerant electrons with coupled spin and charge degrees of freedom. Approaching the precision that has become the hallmark of experiments on classical critical phenomena, we characterize the quantum critical behavior of the model, elemental antiferromagnet chromium, lightly doped with vanadium. We resolve the sharp doubling of the Hall coefficient at the quantum critical point and trace the dominating effects of quantum fluctuations up to surprisingly high temperatures.

Quantum dark soliton: Nonperturbative diffusion of phase and position

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

Dziarmaga, J.

2004-12-01

The dark soliton solution of the Gross-Pitaevskii equation in one dimension has two parameters that do not change the energy of the solution: the global phase of the condensate wave function and the position of the soliton. These degeneracies appear in the Bogoliubov theory as Bogoliubov modes with zero frequencies and zero norms. These 'zero modes' cannot be quantized as the usual Bogoliubov quasiparticle harmonic oscillators. They must be treated in a nonperturbative way. In this paper I develop a nonperturbative theory of zero modes. This theory provides a nonperturbative description of quantum phase diffusion and quantum diffusion of solitonmore » position. An initially well localized wave packet for soliton position is predicted to disperse beyond the width of the soliton.« less

Quantum Hall Effect near the Charge Neutrality Point in a Two-Dimensional Electron-Hole System

NASA Astrophysics Data System (ADS)

Gusev, G. M.; Olshanetsky, E. B.; Kvon, Z. D.; Mikhailov, N. N.; Dvoretsky, S. A.; Portal, J. C.

2010-04-01

We study the transport properties of HgTe-based quantum wells containing simultaneously electrons and holes in a magnetic field B. At the charge neutrality point (CNP) with nearly equal electron and hole densities, the resistance is found to increase very strongly with B while the Hall resistivity turns to zero. This behavior results in a wide plateau in the Hall conductivity σxy≈0 and in a minimum of diagonal conductivity σxx at ν=νp-νn=0, where νn and νp are the electron and hole Landau level filling factors. We suggest that the transport at the CNP point is determined by electron-hole “snake states” propagating along the ν=0 lines. Our observations are qualitatively similar to the quantum Hall effect in graphene as well as to the transport in a random magnetic field with a zero mean value.

Energy spectrum and transport in narrow HgTe quantum wells

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

Germanenko, A. V., E-mail: Alexander.Germanenko@urfu.ru; Minkov, G. M.; Rut, O. E.

The results of an experimental study of the transport phenomena and the hole energy spectrum of two-dimensional systems in the quantum well of HgTe zero-gap semiconductor with normal arrangement of quantum-confinement subbands are presented. An analysis of the experimental data allows us to reconstruct the carrier energy spectrum near the hole subband extrema. The results are interpreted using the standard kP model.

Cosmic Acceleration, Dark Energy, and Fundamental Physics

NASA Astrophysics Data System (ADS)

Turner, Michael S.; Huterer, Dragan

2007-11-01

A web of interlocking observations has established that the expansion of the Universe is speeding up and not slowing, revealing the presence of some form of repulsive gravity. Within the context of general relativity the cause of cosmic acceleration is a highly elastic ( p˜-ρ), very smooth form of energy called “dark energy” accounting for about 75% of the Universe. The “simplest” explanation for dark energy is the zero-point energy density associated with the quantum vacuum; however, all estimates for its value are many orders-of-magnitude too large. Other ideas for dark energy include a very light scalar field or a tangled network of topological defects. An alternate explanation invokes gravitational physics beyond general relativity. Observations and experiments underway and more precise cosmological measurements and laboratory experiments planned for the next decade will test whether or not dark energy is the quantum energy of the vacuum or something more exotic, and whether or not general relativity can self consistently explain cosmic acceleration. Dark energy is the most conspicuous example of physics beyond the standard model and perhaps the most profound mystery in all of science.

Cohesion energetics of carbon allotropes: Quantum Monte Carlo study

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

Shin, Hyeondeok; Kang, Sinabro; Koo, Jahyun

2014-03-21

We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp{sup 3}-bonded diamond, sp{sup 2}-bonded graphene, sp–sp{sup 2} hybridized graphynes, and sp-bonded carbyne. The computed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values determined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases systematically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of γ-graphyne, the most energetically stablemore » graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experimental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally, we conclude that the cohesive energy of a newly proposed graphyne can be accurately estimated with the carbon–carbon bond energies determined from the cohesive energies of graphene and three different graphynes considered here.« less

Sum rules for zeros and intersections of Bessel functions from quantum mechanical perturbation theory

NASA Astrophysics Data System (ADS)

Pedersen, Thomas Garm

2018-07-01

Bessel functions play an important role for quantum states in spherical and cylindrical geometries. In cases of perfect confinement, the energy of Schrödinger and massless Dirac fermions is determined by the zeros and intersections of Bessel functions, respectively. In an external electric field, standard perturbation theory therefore expresses the polarizability as a sum over these zeros or intersections. Both non-relativistic and relativistic polarizabilities can be calculated analytically, however. Hence, by equating analytical expressions to perturbation expansions, several sum rules for the zeros and intersections of Bessel functions emerge.

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

Engel, Edgar A., E-mail: eae32@cam.ac.uk; Needs, Richard J.; Monserrat, Bartomeu

Surface energies of hexagonal and cubic water ice are calculated using first-principles quantum mechanical methods, including an accurate description of anharmonic nuclear vibrations. We consider two proton-orderings of the hexagonal and cubic ice basal surfaces and three proton-orderings of hexagonal ice prism surfaces, finding that vibrations reduce the surface energies by more than 10%. We compare our vibrational densities of states to recent sum frequency generation absorption measurements and identify surface proton-orderings of experimental ice samples and the origins of characteristic absorption peaks. We also calculate zero point quantum vibrational corrections to the surface electronic band gaps, which range frommore » −1.2 eV for the cubic ice basal surface up to −1.4 eV for the hexagonal ice prism surface. The vibrational corrections to the surface band gaps are up to 12% smaller than for bulk ice.« less

Relaxation of vacuum energy in q-theory

NASA Astrophysics Data System (ADS)

Klinkhamer, F. R.; Savelainen, M.; Volovik, G. E.

2017-08-01

The q-theory formalism aims to describe the thermodynamics and dynamics of the deep quantum vacuum. The thermodynamics leads to an exact cancellation of the quantum-field zero-point-energies in equilibrium, which partly solves the main cosmological constant problem. But, with reversible dynamics, the spatially flat Friedmann-Robertson-Walker universe asymptotically approaches the Minkowski vacuum only if the Big Bang already started out in an initial equilibrium state. Here, we extend q-theory by introducing dissipation from irreversible processes. Neglecting the possible instability of a de-Sitter vacuum, we obtain different scenarios with either a de-Sitter asymptote or collapse to a final singularity. The Minkowski asymptote still requires fine-tuning of the initial conditions. This suggests that, within the q-theory approach, the decay of the de-Sitter vacuum is a necessary condition for the dynamical solution of the cosmological constant problem.

Energetics and solvation structure of a dihalogen dopant (I2) in (4)He clusters.

PubMed

Pérez de Tudela, Ricardo; Barragán, Patricia; Valdés, Álvaro; Prosmiti, Rita

2014-08-21

The energetics and structure of small HeNI2 clusters are analyzed as the size of the system changes, with N up to 38. The full interaction between the I2 molecule and the He atoms is based on analytical ab initio He-I2 potentials plus the He-He interaction, obtained from first-principle calculations. The most stable structures, as a function of the number of solvent He atoms, are obtained by employing an evolutionary algorithm and compared with CCSD(T) and MP2 ab initio computations. Further, the classical description is completed by explicitly including thermal corrections and quantum features, such as zero-point-energy values and spatial delocalization. From quantum PIMC calculations, the binding energies and radial/angular probability density distributions of the thermal equilibrium state for selected-size clusters are computed at a low temperature. The sequential formation of regular shell structures is analyzed and discussed for both classical and quantum treatments.

Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging.

PubMed

Mort, Brendan C; Autschbach, Jochen

2006-08-09

Vibrational corrections (zero-point and temperature dependent) of the H-D spin-spin coupling constant J(HD) for six transition metal hydride and dihydrogen complexes have been computed from a vibrational average of J(HD) as a function of temperature. Effective (vibrationally averaged) H-D distances have also been determined. The very strong temperature dependence of J(HD) for one of the complexes, [Ir(dmpm)Cp*H2]2 + (dmpm = bis(dimethylphosphino)methane) can be modeled simply by the Boltzmann average of the zero-point vibrationally averaged JHD of two isomers. For this complex and four others, the vibrational corrections to JHD are shown to be highly significant and lead to improved agreement between theory and experiment in most cases. The zero-point vibrational correction is important for all complexes. Depending on the shape of the potential energy and J-coupling surfaces, for some of the complexes higher vibrationally excited states can also contribute to the vibrational corrections at temperatures above 0 K and lead to a temperature dependence. We identify different classes of complexes where a significant temperature dependence of J(HD) may or may not occur for different reasons. A method is outlined by which the temperature dependence of the HD spin-spin coupling constant can be determined with standard quantum chemistry software. Comparisons are made with experimental data and previously calculated values where applicable. We also discuss an example where a low-order expansion around the minimum of a complicated potential energy surface appears not to be sufficient for reproducing the experimentally observed temperature dependence.

Exponential protection of zero modes in Majorana islands.

PubMed

Albrecht, S M; Higginbotham, A P; Madsen, M; Kuemmeth, F; Jespersen, T S; Nygård, J; Krogstrup, P; Marcus, C M

2016-03-10

Majorana zero modes are quasiparticle excitations in condensed matter systems that have been proposed as building blocks of fault-tolerant quantum computers. They are expected to exhibit non-Abelian particle statistics, in contrast to the usual statistics of fermions and bosons, enabling quantum operations to be performed by braiding isolated modes around one another. Quantum braiding operations are topologically protected insofar as these modes are pinned near zero energy, with the departure from zero expected to be exponentially small as the modes become spatially separated. Following theoretical proposals, several experiments have identified signatures of Majorana modes in nanowires with proximity-induced superconductivity and atomic chains, with small amounts of mode splitting potentially explained by hybridization of Majorana modes. Here, we use Coulomb-blockade spectroscopy in an InAs nanowire segment with epitaxial aluminium, which forms a proximity-induced superconducting Coulomb island (a 'Majorana island') that is isolated from normal-metal leads by tunnel barriers, to measure the splitting of near-zero-energy Majorana modes. We observe exponential suppression of energy splitting with increasing wire length. For short devices of a few hundred nanometres, sub-gap state energies oscillate as the magnetic field is varied, as is expected for hybridized Majorana modes. Splitting decreases by a factor of about ten for each half a micrometre of increased wire length. For devices longer than about one micrometre, transport in strong magnetic fields occurs through a zero-energy state that is energetically isolated from a continuum, yielding uniformly spaced Coulomb-blockade conductance peaks, consistent with teleportation via Majorana modes. Our results help to explain the trivial-to-topological transition in finite systems and to quantify the scaling of topological protection with end-mode separation.

Broadband Epsilon-near-Zero Reflectors Enhance the Quantum Efficiency of Thin Solar Cells at Visible and Infrared Wavelengths.

PubMed

Labelle, A J; Bonifazi, M; Tian, Y; Wong, C; Hoogland, S; Favraud, G; Walters, G; Sutherland, B; Liu, M; Li, Jun; Zhang, Xixiang; Kelley, S O; Sargent, E H; Fratalocchi, A

2017-02-15

The engineering of broadband absorbers to harvest white light in thin-film semiconductors is a major challenge in developing renewable materials for energy harvesting. Many solution-processed materials with high manufacturability and low cost, such as semiconductor quantum dots, require the use of film structures with thicknesses on the order of 1 μm to absorb incoming photons completely. The electron transport lengths in these media, however, are 1 order of magnitude smaller than this length, hampering further progress with this platform. Herein, we show that, by engineering suitably disordered nanoplasmonic structures, we have created a new class of dispersionless epsilon-near-zero composite materials that efficiently harness white light. Our nanostructures localize light in the dielectric region outside the epsilon-near-zero material with characteristic lengths of 10-100 nm, resulting in an efficient system for harvesting broadband light when a thin absorptive film is deposited on top of the structure. By using a combination of theory and experiments, we demonstrate that ultrathin layers down to 50 nm of colloidal quantum dots deposited atop the epsilon-near-zero material show an increase in broadband absorption ranging from 200% to 500% compared to a planar structure of the same colloidal quantum-dot-absorber average thickness. When the epsilon-near-zero nanostructures were used in an energy-harvesting module, we observed a spectrally averaged 170% broadband increase in the external quantum efficiency of the device, measured at wavelengths between 400 and 1200 nm. Atomic force microscopy and photoluminescence excitation measurements demonstrate that the properties of these epsilon-near-zero structures apply to general metals and could be used to enhance the near-field absorption of semiconductor structures more widely. We have developed an inexpensive electrochemical deposition process that enables scaled-up production of this nanomaterial for large-scale energy-harvesting applications.

Splitting of the zero-energy Landau level and universal dissipative conductivity at critical points in disordered graphene.

PubMed

Ortmann, Frank; Roche, Stephan

2013-02-22

We report on robust features of the longitudinal conductivity (σ(xx)) of the graphene zero-energy Landau level in the presence of disorder and varying magnetic fields. By mixing an Anderson disorder potential with a low density of sublattice impurities, the transition from metallic to insulating states is theoretically explored as a function of Landau-level splitting, using highly efficient real-space methods to compute the Kubo conductivities (both σ(xx) and Hall σ(xy)). As long as valley degeneracy is maintained, the obtained critical conductivity σ(xx) =/~ 1.4e(2)/h is robust upon an increase in disorder (by almost 1 order of magnitude) and magnetic fields ranging from about 2 to 200 T. When the sublattice symmetry is broken, σ(xx) eventually vanishes at the Dirac point owing to localization effects, whereas the critical conductivities of pseudospin-split states (dictating the width of a σ(xy) = 0 plateau) change to σ(xx) =/~ e(2)/h, regardless of the splitting strength, superimposed disorder, or magnetic strength. These findings point towards the nondissipative nature of the quantum Hall effect in disordered graphene in the presence of Landau level splitting.

A rotamer energy level study of sulfuric acid.

PubMed

Partanen, Lauri; Pesonen, Janne; Sjöholm, Elina; Halonen, Lauri

2013-10-14

It is a common approach in quantum chemical calculations for polyatomic molecules to rigidly constrain some of the degrees of freedom in order to make the calculations computationally feasible. However, the presence of the rigid constraints also affects the kinetic energy operator resulting in the frozen mode correction, originally derived by Pesonen [J. Chem. Phys. 139, 144310 (2013)]. In this study, we compare the effects of this correction to several different approximations to the kinetic energy operator used in the literature, in the specific case of the rotamer energy levels of sulfuric acid. The two stable conformers of sulfuric acid are connected by the rotations of the O-S-O-H dihedral angles and possess C2 and Cs symmetry in the order of increasing energy. Our results show that of the models tested, the largest differences with the frozen mode corrected values were obtained by simply omitting the passive degrees of freedom. For the lowest 17 excited states, this inappropriate treatment introduces an increase of 9.6 cm(-1) on average, with an increase of 8.7 cm(-1) in the zero-point energies. With our two-dimensional potential energy surface calculated at the CCSD(T)-F12a/VDZ-F12 level, we observe a radical shift in the density of states compared to the harmonic picture, combined with an increase in zero point energy. Thus, we conclude that the quantum mechanical inclusion of the different conformers of sulfuric acid have a significant effect on its vibrational partition function, suggesting that it will also have an impact on the computational values of the thermodynamic properties of any reactions where sulfuric acid plays a role. Finally, we also considered the effect of the anharmonicities for the other vibrational degrees of freedom with a VSCF-calculation at the DF-MP2-F12/VTZ-F12 level of theory but found that the inclusion of the other conformer had the more important effect on the vibrational partition function.

Distorting general relativity: gravity's rainbow and f(R) theories at work

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

Garattini, Remo, E-mail: Remo.Garattini@unibg.it

2013-06-01

We compute the Zero Point Energy in a spherically symmetric background combining the high energy distortion of Gravity's Rainbow with the modification induced by a f(R) theory. Here f(R) is a generic analytic function of the Ricci curvature scalar R in 4D and in 3D. The explicit calculation is performed for a Schwarzschild metric. Due to the spherically symmetric property of the Schwarzschild metric we can compare the effects of the modification induced by a f(R) theory in 4D and in 3D. We find that the final effect of the combined theory is to have finite quantities that shift themore » Zero Point Energy. In this context we setup a Sturm-Liouville problem with the cosmological constant considered as the associated eigenvalue. The eigenvalue equation is a reformulation of the Wheeler-DeWitt equation which is analyzed by means of a variational approach based on gaussian trial functionals. With the help of a canonical decomposition, we find that the relevant contribution to one loop is given by the graviton quantum fluctuations around the given background. A final discussion on the connection of our result with the observed cosmological constant is also reported.« less

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

PubMed

Brorsen, Kurt R; Yang, Yang; Hammes-Schiffer, Sharon

2017-08-03

Nuclear quantum effects such as zero point energy play a critical role in computational chemistry and often are included as energetic corrections following geometry optimizations. The nuclear-electronic orbital (NEO) multicomponent density functional theory (DFT) method treats select nuclei, typically protons, quantum mechanically on the same level as the electrons. Electron-proton correlation is highly significant, and inadequate treatments lead to highly overlocalized nuclear densities. A recently developed electron-proton correlation functional, epc17, has been shown to provide accurate nuclear densities for molecular systems. Herein, the NEO-DFT/epc17 method is used to compute the proton affinities for a set of molecules and to examine the role of nuclear quantum effects on the equilibrium geometry of FHF - . The agreement of the computed results with experimental and benchmark values demonstrates the promise of this approach for including nuclear quantum effects in calculations of proton affinities, pK a 's, optimized geometries, and reaction paths.

Dynamical quantum phase transitions in extended transverse Ising models

NASA Astrophysics Data System (ADS)

Bhattacharjee, Sourav; Dutta, Amit

2018-04-01

We study the dynamical quantum phase transitions (DQPTs) manifested in the subsequent unitary dynamics of an extended Ising model with an additional three spin interactions following a sudden quench. Revisiting the equilibrium phase diagram of the model, where different quantum phases are characterized by different winding numbers, we show that in some situations the winding number may not change across a gap closing point in the energy spectrum. Although, usually there exists a one-to-one correspondence between the change in winding number and the number of critical time scales associated with DQPTs, we show that the extended nature of interactions may lead to unusual situations. Importantly, we show that in the limit of the cluster Ising model, three critical modes associated with DQPTs become degenerate, thereby leading to a single critical time scale for a given sector of Fisher zeros.

Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach.

PubMed

Hyeon-Deuk, Kim; Ando, Koji

2014-05-07

Liquid para-hydrogen (p-H2) is a typical quantum liquid which exhibits strong nuclear quantum effects (NQEs) and thus anomalous static and dynamic properties. We propose a real-time simulation method of wave packet (WP) molecular dynamics (MD) based on non-empirical intra- and inter-molecular interactions of non-spherical hydrogen molecules, and apply it to condensed-phase p-H2. The NQEs, such as WP delocalization and zero-point energy, are taken into account without perturbative expansion of prepared model potential functions but with explicit interactions between nuclear and electron WPs. The developed MD simulation for 100 ps with 1200 hydrogen molecules is realized at feasible computational cost, by which basic experimental properties of p-H2 liquid such as radial distribution functions, self-diffusion coefficients, and shear viscosities are all well reproduced.

Trajectory phase transitions and dynamical Lee-Yang zeros of the Glauber-Ising chain.

PubMed

Hickey, James M; Flindt, Christian; Garrahan, Juan P

2013-07-01

We examine the generating function of the time-integrated energy for the one-dimensional Glauber-Ising model. At long times, the generating function takes on a large-deviation form and the associated cumulant generating function has singularities corresponding to continuous trajectory (or "space-time") phase transitions between paramagnetic trajectories and ferromagnetically or antiferromagnetically ordered trajectories. In the thermodynamic limit, the singularities make up a whole curve of critical points in the complex plane of the counting field. We evaluate analytically the generating function by mapping the generator of the biased dynamics to a non-Hermitian Hamiltonian of an associated quantum spin chain. We relate the trajectory phase transitions to the high-order cumulants of the time-integrated energy which we use to extract the dynamical Lee-Yang zeros of the generating function. This approach offers the possibility to detect continuous trajectory phase transitions from the finite-time behavior of measurable quantities.

Temperature and magnetic field effects on electron transport through DNA molecules in a two-dimensional four-channel system.

PubMed

Joe, Yong S; Lee, Sun H; Hedin, Eric R; Kim, Young D

2013-06-01

We utilize a two-dimensional four-channel DNA model, with a tight-binding (TB) Hamiltonian, and investigate the temperature and the magnetic field dependence of the transport behavior of a short DNA molecule. Random variation of the hopping integrals due to the thermal structural disorder, which partially destroy phase coherence of electrons and reduce quantum interference, leads to a reduction of the localization length and causes suppressed overall transmission. We also incorporate a variation of magnetic field flux density into the hopping integrals as a phase factor and observe Aharonov-Bohm (AB) oscillations in the transmission. It is shown that for non-zero magnetic flux, the transmission zero leaves the real-energy axis and moves up into the complex-energy plane. We also point out that the hydrogen bonds between the base pair with flux variations play a role to determine the periodicity of AB oscillations in the transmission.

Third Law of Thermodynamics and The Shape of the Phase Diagram for Systems With a First-Order Quantum Phase Transition.

PubMed

Kirkpatrick, T R; Belitz, D

2015-07-10

The third law of thermodynamics constrains the phase diagram of systems with a first-order quantum phase transition. For a zero conjugate field, the coexistence curve has an infinite slope at T=0. If a tricritical point exists at T>0, then the associated tricritical wings are perpendicular to the T=0 plane, but not to the zero-field plane. These results are based on the third law and basic thermodynamics only, and are completely general. As an explicit example we consider the ferromagnetic quantum phase transition in clean metals, where a first-order quantum phase transition is commonly observed.

Evidence for a spinon Fermi surface in a triangular-lattice quantum-spin-liquid candidate

DOE PAGES

Shen, Yao; Li, Yao-Dong; Wo, Hongliang; ...

2016-12-05

A quantum spin liquid is an exotic quantum state of matter in which spins are highly entangled and remain disordered down to zero temperature. Such a state of matter is potentially relevant to high-temperature superconductivity and quantum-information applications, and experimental identification of a quantum spin liquid state is of fundamental importance for our understanding of quantum matter. Theoretical studies have proposed various quantum-spin-liquid ground states, most of which are characterized by exotic spin excitations with fractional quantum numbers (termed ‘spinons’). In this paper, we report neutron scattering measurements of the triangular-lattice antiferromagnet YbMgGaO 4 that reveal broad spin excitations coveringmore » a wide region of the Brillouin zone. The observed diffusive spin excitation persists at the lowest measured energy and shows a clear upper excitation edge, consistent with the particle–hole excitation of a spinon Fermi surface. Finally, our results therefore point to the existence of a quantum spin liquid state with a spinon Fermi surface in YbMgGaO 4, which has a perfect spin-1/2 triangular lattice as in the original proposal of quantum spin liquids.« less

On the global Casimir effect in the Schwarzschild spacetime

NASA Astrophysics Data System (ADS)

Muniz, C. R.; Tahim, M. O.; Cunha, M. S.; Vieira, H. S.

2018-01-01

In this paper we study the vacuum quantum fluctuations of the stationary modes of an uncharged scalar field with mass m around a Schwarzschild black hole with mass M, at zero and non-zero temperatures. The procedure consists of calculating the energy eigenvalues starting from the exact solutions found for the dynamics of the scalar field, considering a frequency cutoff in which the particle is not absorbed by the black hole. From this result, we obtain the exterior contributions for the vacuum energy associated to the stationary states of the scalar field, by considering the half-summing of the levels of energy and taking into account the respective degeneracies, in order to better capture the nontrivial topology of the black hole spacetime. Then we use the Riemann's zeta function to regularize the vacuum energy thus found. Such a regularized quantity is the Casimir energy, whose analytic computation we show to yield a convergent series. The Casimir energy obtained does not take into account any boundaries artificially imposed on the system, just the nontrivial spacetime topology associated to the source and its singularity. We suggest that this latter manifests itself through the vacuum tension calculated on the event horizon. We also investigate the problem by considering the thermal corrections via Helmholtz free energy calculation, computing the Casimir internal energy, the corresponding tension on the event horizon, the Casimir entropy, and the thermal capacity of the regularized quantum vacuum, analyzing their behavior at low and high temperatures, pointing out the thermodynamic instability of the system in the considered regime, i.e. mMll 1.

Nonadiabatic Molecular Dynamics and Orthogonality Constrained Density Functional Theory

NASA Astrophysics Data System (ADS)

Shushkov, Philip Georgiev

The exact quantum dynamics of realistic, multidimensional systems remains a formidable computational challenge. In many chemical processes, however, quantum effects such as tunneling, zero-point energy quantization, and nonadiabatic transitions play an important role. Therefore, approximate approaches that improve on the classical mechanical framework are of special practical interest. We propose a novel ring polymer surface hopping method for the calculation of chemical rate constants. The method blends two approaches, namely ring polymer molecular dynamics that accounts for tunneling and zero-point energy quantization, and surface hopping that incorporates nonadiabatic transitions. We test the method against exact quantum mechanical calculations for a one-dimensional, two-state model system. The method reproduces quite accurately the tunneling contribution to the rate and the distribution of reactants between the electronic states for this model system. Semiclassical instanton theory, an approach related to ring polymer molecular dynamics, accounts for tunneling by the use of periodic classical trajectories on the inverted potential energy surface. We study a model of electron transfer in solution, a chemical process where nonadiabatic events are prominent. By representing the tunneling electron with a ring polymer, we derive Marcus theory of electron transfer from semiclassical instanton theory after a careful analysis of the tunneling mode. We demonstrate that semiclassical instanton theory can recover the limit of Fermi's Golden Rule rate in a low-temperature, deep-tunneling regime. Mixed quantum-classical dynamics treats a few important degrees of freedom quantum mechanically, while classical mechanics describes affordably the rest of the system. But the interface of quantum and classical description is a challenging theoretical problem, especially for low-energy chemical processes. We therefore focus on the semiclassical limit of the coupled nuclear-electronic dynamics. We show that the time-dependent Schrodinger equation for the electrons employed in the widely used fewest switches surface hopping method is applicable only in the limit of nearly identical classical trajectories on the different potential energy surfaces. We propose a short-time decoupling algorithm that restricts the use of the Schrodinger equation only to the interaction regions. We test the short-time approximation on three model systems against exact quantum-mechanical calculations. The approximation improves the performance of the surface hopping approach. Nonadiabatic molecular dynamics simulations require the efficient and accurate computation of ground and excited state potential energy surfaces. Unlike the ground state calculations where standard methods exist, the computation of excited state properties is a challenging task. We employ time-independent density functional theory, in which the excited state energy is represented as a functional of the total density. We suggest an adiabatic-like approximation that simplifies the excited state exchange-correlation functional. We also derive a set of minimal conditions to impose exactly the orthogonality of the excited state Kohn-Sham determinant to the ground state determinant. This leads to an efficient, variational algorithm for the self-consistent optimization of the excited state energy. Finally, we assess the quality of the excitation energies obtained by the new method on a set of 28 organic molecules. The new approach provides results of similar accuracy to time-dependent density functional theory.

Quantum hall ferromagnets

NASA Astrophysics Data System (ADS)

Kumar, Akshay

We study several quantum phases that are related to the quantum Hall effect. Our initial focus is on a pair of quantum Hall ferromagnets where the quantum Hall ordering occurs simultaneously with a spontaneous breaking of an internal symmetry associated with a semiconductor valley index. In our first example ---AlAs heterostructures--- we study domain wall structure, role of random-field disorder and dipole moment physics. Then in the second example ---Si(111)--- we show that symmetry breaking near several integer filling fractions involves a combination of selection by thermal fluctuations known as "order by disorder" and a selection by the energetics of Skyrme lattices induced by moving away from the commensurate fillings, a mechanism we term "order by doping". We also study ground state of such systems near filling factor one in the absence of valley Zeeman energy. We show that even though the lowest energy charged excitations are charge one skyrmions, the lowest energy skyrmion lattice has charge > 1 per unit cell. We then broaden our discussion to include lattice systems having multiple Chern number bands. We find analogs of quantum Hall ferromagnets in the menagerie of fractional Chern insulator phases. Unlike in the AlAs system, here the domain walls come naturally with gapped electronic excitations. We close with a result involving only topology: we show that ABC stacked multilayer graphene placed on boron nitride substrate has flat bands with non-zero local Berry curvature but zero Chern number. This allows access to an interaction dominated system with a non-trivial quantum distance metric but without the extra complication of a non-zero Chern number.

Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface

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

Pradhan, Ekadashi; Brown, Alex, E-mail: alex.brown@ualberta.ca

2016-05-07

A six-dimensional potential energy surface (PES) for formyl fluoride (HFCO) is fit in a sum-of-products form using neural network exponential fitting functions. The ab initio data upon which the fit is based were computed at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12]/cc-pVTZ-F12 level of theory. The PES fit is accurate (RMSE = 10 cm{sup −1}) up to 10 000 cm{sup −1} above the zero point energy and covers most of the experimentally measured IR data. The PES is validated by computing vibrational energies for both HFCO and deuterated formyl fluoride (DFCO) using block improved relaxationmore » with the multi-configuration time dependent Hartree approach. The frequencies of the fundamental modes, and all other vibrational states up to 5000 cm{sup −1} above the zero-point energy, are more accurate than those obtained from the previous MP2-based PES. The vibrational frequencies obtained on the PES are compared to anharmonic frequencies at the MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory obtained using second-order vibrational perturbation theory. The new PES will be useful for quantum dynamics simulations for both HFCO and DFCO, e.g., studies of intramolecular vibrational redistribution leading to unimolecular dissociation and its laser control.« less

Quantum heating as an alternative of reheating

NASA Astrophysics Data System (ADS)

Akhmedov, Emil T.; Bascone, Francesco

2018-02-01

To model a realistic situation for the beginning we consider massive real scalar ϕ4 theory in a (1 +1 )-dimensional asymptotically static Minkowski spacetime with an intermediate stage of expansion. To have an analytic headway we assume that scalars have a big mass. At past and future infinities of the background we have flat Minkowski regions which are joint by the inflationary expansion region. We use the tree-level Keldysh propagator in the theory in question to calculate the expectation value of the stress-energy tensor which is, thus, due to the excitations of the zero-point fluctuations. Then we show that even for large mass, if the de Sitter expansion stage is long enough, the quantum loop corrections to the expectation value of the stress-energy tensor are not negligible in comparison with the tree-level contribution. That is revealed itself via the excitation of the higher-point fluctuations of the exact modes: during the expansion stage a nonzero particle number density for the exact modes is generated. This density is not Planckian and serves as a quench which leads to a thermalization in the out Minkowski stage.

Quantum and classical ripples in graphene

NASA Astrophysics Data System (ADS)

Hašík, Juraj; Tosatti, Erio; MartoÅák, Roman

2018-04-01

Thermal ripples of graphene are well understood at room temperature, but their quantum counterparts at low temperatures are in need of a realistic quantitative description. Here we present atomistic path-integral Monte Carlo simulations of freestanding graphene, which show upon cooling a striking classical-quantum evolution of height and angular fluctuations. The crossover takes place at ever-decreasing temperatures for ever-increasing wavelengths so that a completely quantum regime is never attained. Zero-temperature quantum graphene is flatter and smoother than classical graphene at large scales yet rougher at short scales. The angular fluctuation distribution of the normals can be quantitatively described by coexistence of two Gaussians, one classical strongly T -dependent and one quantum about 2° wide, of zero-point character. The quantum evolution of ripple-induced height and angular spread should be observable in electron diffraction in graphene and other two-dimensional materials, such as MoS2, bilayer graphene, boron nitride, etc.

Zero-temperature quantum annealing bottlenecks in the spin-glass phase.

PubMed

Knysh, Sergey

2016-08-05

A promising approach to solving hard binary optimization problems is quantum adiabatic annealing in a transverse magnetic field. An instantaneous ground state-initially a symmetric superposition of all possible assignments of N qubits-is closely tracked as it becomes more and more localized near the global minimum of the classical energy. Regions where the energy gap to excited states is small (for instance at the phase transition) are the algorithm's bottlenecks. Here I show how for large problems the complexity becomes dominated by O(log N) bottlenecks inside the spin-glass phase, where the gap scales as a stretched exponential. For smaller N, only the gap at the critical point is relevant, where it scales polynomially, as long as the phase transition is second order. This phenomenon is demonstrated rigorously for the two-pattern Gaussian Hopfield model. Qualitative comparison with the Sherrington-Kirkpatrick model leads to similar conclusions.

Full-dimensional quantum calculations of the vibrational states of H5(+).

PubMed

Song, Hongwei; Lee, Soo-Ying; Yang, Minghui; Lu, Yunpeng

2013-03-28

Full-dimensional quantum calculations of the vibrational states of H5(+) have been performed on the accurate potential energy surface developed by Xie et al. [J. Chem. Phys. 122, 224307 (2005)]. The zero point energies of H5(+), H4D(+), D4H(+), and D5(+) and their ground-state geometries are presented and compared with earlier theoretical results. The first 10 low-lying excited states of H5(+) are assigned to the fundamental, overtone, and combination of the H2-H3(+) stretch, the shared proton hopping and the out-of-plane torsion. The ground-state torsional tunneling splitting, the fundamental of the photon hopping mode and the first overtone of the torsion mode are 87.3 cm(-1), 354.4 cm(-1), and 444.0 cm(-1), respectively. All of these values agree well with the diffusion Monte Carlo and multi-configuration time-dependent Hartree results where available.

Finite-temperature effects in helical quantum turbulence

NASA Astrophysics Data System (ADS)

Clark Di Leoni, Patricio; Mininni, Pablo D.; Brachet, Marc E.

2018-04-01

We perform a study of the evolution of helical quantum turbulence at different temperatures by solving numerically the Gross-Pitaevskii and the stochastic Ginzburg-Landau equations, using up to 40963 grid points with a pseudospectral method. We show that for temperatures close to the critical one, the fluid described by these equations can act as a classical viscous flow, with the decay of the incompressible kinetic energy and the helicity becoming exponential. The transition from this behavior to the one observed at zero temperature is smooth as a function of temperature. Moreover, the presence of strong thermal effects can inhibit the development of a proper turbulent cascade. We provide Ansätze for the effective viscosity and friction as a function of the temperature.

Effect of the quantum zero-point atomic motion on the optical and electronic properties of diamond and trans-polyacetylene.

PubMed

Cannuccia, Elena; Marini, Andrea

2011-12-16

The quantum zero-point motion of the carbon atoms is shown to induce strong effects on the optical and electronic properties of diamond and trans-polyacetylene, a conjugated polymer. By using an ab initio approach, we interpret the subgap states experimentally observed in diamond in terms of entangled electron-phonon states. These states also appear in trans-polyacetylene causing the formation of strong structures in the band structure that even call into question the accuracy of the band theory. This imposes a critical revision of the results obtained for carbon-based nanostructures by assuming the atoms frozen in their equilibrium positions. © 2011 American Physical Society

Evaluation of parameters for particles acceleration by the zero-point field of quantum electrodynamics

NASA Technical Reports Server (NTRS)

Rueda, A.

1985-01-01

That particles may be accelerated by vacuum effects in quantum field theory has been repeatedly proposed in the last few years. A natural upshot of this is a mechanism for cosmic rays (CR) primaries acceleration. A mechanism for acceleration by the zero-point field (ZPE) when the ZPE is taken in a realistic sense (in opposition to a virtual field) was considered. Originally the idea was developed within a semiclassical context. The classical Einstein-Hopf model (EHM) was used to show that free isolated electromagnrtically interacting particles performed a random walk in phase space and more importantly in momentum space when submitted to the perennial action of the so called classical electromagnrtic ZPE.

Role of quantum fluctuations in structural dynamics of liquids of light molecules

DOE PAGES

Agapov, A.; Novikov, V. N.; Kisliuk, A.; ...

2016-12-16

A possible role of quantum effects, such as tunneling and zero-point energy, in the structural dynamics of supercooled liquids is studied by dielectric spectroscopy. Our results demonstrate that the liquids, bulk 3-methyl pentane and confined normal and deuterated water, have low glass transition temperature and unusually low for their class of materials steepness of the temperature dependence of structural relaxation (fragility). Although we do not find any signs of tunneling in the structural relaxation of these liquids, their unusually low fragility can be well described by the influence of the quantum fluctuations. Confined water presents an especially interesting case inmore » comparison to the earlier data on bulk low-density amorphous and vapor deposited water. Confined water exhibits a much weaker isotope effect than bulk water, although the effect is still significant. Here, we show that it can be ascribed to the change of the energy barrier for relaxation due to a decrease in the zeropoint energy upon D/H substitution. We observed a difference in the behavior of confined and bulk water demonstrates high sensitivity of quantum effects to the barrier heights and structure of water. Moreover, these results demonstrate that extrapolation of confined water properties to the bulk water behavior is questionable.« less

Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy.

PubMed

Basire, Marie; Borgis, Daniel; Vuilleumier, Rodolphe

2013-08-14

Langevin dynamics coupled to a quantum thermal bath (QTB) allows for the inclusion of vibrational quantum effects in molecular dynamics simulations at virtually no additional computer cost. We investigate here the ability of the QTB method to reproduce the quantum Wigner distribution of a variety of model potentials, designed to assess the performances and limits of the method. We further compute the infrared spectrum of a multidimensional model of proton transfer in the gas phase and in solution, using classical trajectories sampled initially from the Wigner distribution. It is shown that for this type of system involving large anharmonicities and strong nonlinear coupling to the environment, the quantum thermal bath is able to sample the Wigner distribution satisfactorily and to account for both zero point energy and tunneling effects. It leads to quantum time correlation functions having the correct short-time behavior, and the correct associated spectral frequencies, but that are slightly too overdamped. This is attributed to the classical propagation approximation rather than the generation of the quantized initial conditions themselves.

Quantum Capacity under Adversarial Quantum Noise: Arbitrarily Varying Quantum Channels

NASA Astrophysics Data System (ADS)

Ahlswede, Rudolf; Bjelaković, Igor; Boche, Holger; Nötzel, Janis

2013-01-01

We investigate entanglement transmission over an unknown channel in the presence of a third party (called the adversary), which is enabled to choose the channel from a given set of memoryless but non-stationary channels without informing the legitimate sender and receiver about the particular choice that he made. This channel model is called an arbitrarily varying quantum channel (AVQC). We derive a quantum version of Ahlswede's dichotomy for classical arbitrarily varying channels. This includes a regularized formula for the common randomness-assisted capacity for entanglement transmission of an AVQC. Quite surprisingly and in contrast to the classical analog of the problem involving the maximal and average error probability, we find that the capacity for entanglement transmission of an AVQC always equals its strong subspace transmission capacity. These results are accompanied by different notions of symmetrizability (zero-capacity conditions) as well as by conditions for an AVQC to have a capacity described by a single-letter formula. In the final part of the paper the capacity of the erasure-AVQC is computed and some light shed on the connection between AVQCs and zero-error capacities. Additionally, we show by entirely elementary and operational arguments motivated by the theory of AVQCs that the quantum, classical, and entanglement-assisted zero-error capacities of quantum channels are generically zero and are discontinuous at every positivity point.

Computed potential energy surfaces for chemical reactions

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1988-01-01

The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

NASA Astrophysics Data System (ADS)

Rai, Prashant; Sargsyan, Khachik; Najm, Habib; Hermes, Matthew R.; Hirata, So

2017-09-01

A new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrational zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss-Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm-1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.

Superuniversal transport near a (2 +1 ) -dimensional quantum critical point

NASA Astrophysics Data System (ADS)

Rose, F.; Dupuis, N.

2017-09-01

We compute the zero-temperature conductivity in the two-dimensional quantum O (N ) model using a nonperturbative functional renormalization-group approach. At the quantum critical point we find a universal conductivity σ*/σQ (with σQ=q2/h the quantum of conductance and q the charge) in reasonable quantitative agreement with quantum Monte Carlo simulations and conformal bootstrap results. In the ordered phase the conductivity tensor is defined, when N ≥3 , by two independent elements, σA(ω ) and σB(ω ) , respectively associated with SO (N ) rotations which do and do not change the direction of the order parameter. Whereas σA(ω →0 ) corresponds to the response of a superfluid (or perfect inductance), the numerical solution of the flow equations shows that limω→0σB(ω ) /σQ=σB*/σQ is a superuniversal (i.e., N -independent) constant. These numerical results, as well as the known exact value σB*/σQ=π /8 in the large-N limit, allow us to conjecture that σB*/σQ=π /8 holds for all values of N , a result that can be understood as a consequence of gauge invariance and asymptotic freedom of the Goldstone bosons in the low-energy limit.

One-norm geometric quantum discord and critical point estimation in the XY spin chain

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

Cheng, Chang-Cheng; Wang, Yao; Guo, Jin-Liang, E-mail: guojinliang80@163.com

2016-11-15

In contrast with entanglement and quantum discord (QD), we investigate the thermal quantum correlation in terms of Schatten one-norm geometric quantum discord (GQD) in the XY spin chain, and analyze their capabilities in detecting the critical point of quantum phase transition. We show that the one-norm GQD can reveal more properties about quantum correlation between two spins, especially for the long-range quantum correlation at finite temperature. Under the influences of site distance, anisotropy and temperature, one-norm GQD and its first derivative make it possible to detect the critical point efficiently for a general XY spin chain. - Highlights: • Comparingmore » with entanglement and QD, one-norm GQD is more robust versus the temperature. • One-norm GQD is more efficient in characterization of long-range quantum correlation between two distant qubits. • One-norm GQD performs well in highlighting the critical point of QPT at zero or low finite temperature. • One-norm GQD has a number of advantages over QD in detecting the critical point of the spin chain.« less

Optical Pulse Interactions in Nonlinear Excited State Materials

DTIC Science & Technology

2008-07-14

described below. 2.5 Overview of Semiconductor Quantum Dot A quantum dot (QD) is a quasi -zero-dimensional object where the carrier movement is...a particle of mass M (e.g., an electron) having a potential energy can be described by a wavefunction that satisfies the following Schrödinger...dot (QD) is a quasi -zero-dimensional object where the carrier movement is restricted in three dimensions. The bulk crystalline structure of the

Zero-Field Ambient-Pressure Quantum Criticality in the Stoichiometric Non-Fermi Liquid System CeRhBi

NASA Astrophysics Data System (ADS)

Anand, Vivek K.; Adroja, Devashibhai T.; Hillier, Adrian D.; Shigetoh, Keisuke; Takabatake, Toshiro; Park, Je-Geun; McEwen, Keith A.; Pixley, Jedediah H.; Si, Qimiao

2018-06-01

We present the spin dynamics study of a stoichiometric non-Fermi liquid (NFL) system CeRhBi, using low-energy inelastic neutron scattering (INS) and muon spin relaxation (μSR) measurements. It shows evidence for an energy-temperature (E/T) scaling in the INS dynamic response and a time-field (t/Hη) scaling of the μSR asymmetry function indicating a quantum critical behavior in this compound. The E/T scaling reveals a local character of quantum criticality consistent with the power-law divergence of the magnetic susceptibility, logarithmic divergence of the magnetic heat capacity and T-linear resistivity at low temperature. The occurrence of NFL behavior and local criticality over a very wide dynamical range at zero field and ambient pressure without any tuning in this stoichiometric heavy fermion compound is striking, making CeRhBi a model system amenable to in-depth studies for quantum criticality.

How quantum entanglement in DNA synchronizes double-strand breakage by type II restriction endonucleases.

PubMed

Kurian, P; Dunston, G; Lindesay, J

2016-02-21

Macroscopic quantum effects in living systems have been studied widely in pursuit of fundamental explanations for biological energy transport and sensing. While it is known that type II endonucleases, the largest class of restriction enzymes, induce DNA double-strand breaks by attacking phosphodiester bonds, the mechanism by which simultaneous cutting is coordinated between the catalytic centers remains unclear. We propose a quantum mechanical model for collective electronic behavior in the DNA helix, where dipole-dipole oscillations are quantized through boundary conditions imposed by the enzyme. Zero-point modes of coherent oscillations would provide the energy required for double-strand breakage. Such quanta may be preserved in the presence of thermal noise by the enzyme's displacement of water surrounding the DNA recognition sequence. The enzyme thus serves as a decoherence shield. Palindromic mirror symmetry of the enzyme-DNA complex should conserve parity, because symmetric bond-breaking ceases when the symmetry of the complex is violated or when physiological parameters are perturbed from optima. Persistent correlations in DNA across longer spatial separations-a possible signature of quantum entanglement-may be explained by such a mechanism. Copyright © 2015 Elsevier Ltd. All rights reserved.

How quantum entanglement in DNA synchronizes double-strand breakage by type II restriction endonucleases

PubMed Central

Kurian, P.; Dunston, G.; Lindesay, J.

2015-01-01

Macroscopic quantum effects in living systems have been studied widely in pursuit of fundamental explanations for biological energy transport and sensing. While it is known that type II endonucleases, the largest class of restriction enzymes, induce DNA double-strand breaks by attacking phosphodiester bonds, the mechanism by which simultaneous cutting is coordinated between the catalytic centers remains unclear. We propose a quantum mechanical model for collective electronic behavior in the DNA helix, where dipole-dipole oscillations are quantized through boundary conditions imposed by the enzyme. Zero-point modes of coherent oscillations would provide the energy required for double-strand breakage. Such quanta may be preserved in the presence of thermal noise by the enzyme’s displacement of water surrounding the DNA recognition sequence. The enzyme thus serves as a decoherence shield. Palindromic mirror symmetry of the enzyme-DNA complex should conserve parity, because symmetric bond-breaking ceases when the symmetry of the complex is violated or when physiological parameters are perturbed from optima. Persistent correlations in DNA across longer spatial separations—a possible signature of quantum entanglement—may be explained by such a mechanism. PMID:26682627

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

Marquette, Ian, E-mail: i.marquette@uq.edu.au; Quesne, Christiane, E-mail: cquesne@ulb.ac.be

The purpose of this communication is to point out the connection between a 1D quantum Hamiltonian involving the fourth Painlevé transcendent P{sub IV}, obtained in the context of second-order supersymmetric quantum mechanics and third-order ladder operators, with a hierarchy of families of quantum systems called k-step rational extensions of the harmonic oscillator and related with multi-indexed X{sub m{sub 1,m{sub 2,…,m{sub k}}}} Hermite exceptional orthogonal polynomials of type III. The connection between these exactly solvable models is established at the level of the equivalence of the Hamiltonians using rational solutions of the fourth Painlevé equation in terms of generalized Hermite andmore » Okamoto polynomials. We also relate the different ladder operators obtained by various combinations of supersymmetric constructions involving Darboux-Crum and Krein-Adler supercharges, their zero modes and the corresponding energies. These results will demonstrate and clarify the relation observed for a particular case in previous papers.« less

Efficient 3He/4He separation in a nanoporous graphenylene membrane.

PubMed

Qu, Yuanyuan; Li, Feng; Zhao, Mingwen

2017-08-16

Helium-3 is a precious noble gas, which is essential in many advanced technologies such as cryogenics, isotope labeling and nuclear weapons. The current imbalance of 3 He demand and supply shortage leads to the search for an efficient membrane with high performance for 3 He separation. In this study, based on first-principles calculations, we demonstrated that highly efficient 3 He harvesting can be achieved in a nanoporous graphenylene membrane with industrially-acceptable selectivity and permeance. The quantum tunneling effect leads to 3 He harvesting with high efficiency via kinetic sieving. Both the quantum tunneling effect and zero-point energy (ZPE) determine the 3 He/ 4 He separation via thermally-driven equilibrium sieving, where the ZPE effect dominates efficient 3 He/ 4 He separation between two reservoirs. The quantum effects revealed in this work suggest that the nanoporous graphenylene membrane is promising for efficient 3 He harvesting that can be exploited for industrial applications.

Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach

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

Hyeon-Deuk, Kim, E-mail: kim@kuchem.kyoto-u.ac.jp; Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012; Ando, Koji

2014-05-07

Liquid para-hydrogen (p-H{sub 2}) is a typical quantum liquid which exhibits strong nuclear quantum effects (NQEs) and thus anomalous static and dynamic properties. We propose a real-time simulation method of wave packet (WP) molecular dynamics (MD) based on non-empirical intra- and inter-molecular interactions of non-spherical hydrogen molecules, and apply it to condensed-phase p-H{sub 2}. The NQEs, such as WP delocalization and zero-point energy, are taken into account without perturbative expansion of prepared model potential functions but with explicit interactions between nuclear and electron WPs. The developed MD simulation for 100 ps with 1200 hydrogen molecules is realized at feasible computationalmore » cost, by which basic experimental properties of p-H{sub 2} liquid such as radial distribution functions, self-diffusion coefficients, and shear viscosities are all well reproduced.« less

Quantum glassiness in clean strongly correlated systems: an example of topological overprotection

NASA Astrophysics Data System (ADS)

Chamon, Claudio

2005-03-01

Describing matter at near absolute zero temperature requires understanding a system's quantum ground state and the low energy excitations around it, the quasiparticles, which are thermally populated by the system's contact to a heat bath. However, this paradigm breaks down if thermal equilibration is obstructed. I present solvable examples of quantum many-body Hamiltonians of systems that are unable to reach their ground states as the environment temperature is lowered to absolute zero. These examples, three dimensional generalizations of quantum Hamiltonians proposed for topological quantum computing, 1) have no quenched disorder, 2) have solely local interactions, 3) have an exactly solvable spectrum, 4) have topologically ordered ground states, and 5) have slow dynamical relaxation rates akin to those of strong structural glasses.

The Effect of Phonons in RbCl Quantum Pseudodot Qubits

NASA Astrophysics Data System (ADS)

Sun, Yong; Ding, Zhao-Hua; Xiao, Jing-Lin

2016-07-01

By employing the Pekar variational method, the eigenenergies and eigenfunctions of the ground and first-excited states are obtained in a strong electron-longitudinal optical (LO) phonon coupling RbCl quantum pseudodot (QPD). A single qubit can be realized in this two-level quantum system. The electron probability density (EPD) oscillates in the RbCl QPD with a certain period. The investigated results show that the EPD rises with raising the chemical potential of the two-dimensional electron gas and the zero point of the pseudoharmonic potential, whereas it decays with increasing the polaron radius. However, the oscillating period (OP) possesses precisely the opposite characteristics. Through the results and analysis above, we find three ways to adjust the EPD and the OP via changing the chemical potential of the two-dimensional electron gas, the zero point of the pseudoharmonic potential, and the polaron radius.

Semi-classical Reissner-Nordstrom model for the structure of charged leptons

NASA Technical Reports Server (NTRS)

Rosen, G.

1980-01-01

The lepton self-mass problem is examined within the framework of the quantum theory of electromagnetism and gravity. Consideration is given to the Reissner-Nordstrom solution to the Einstein-Maxwell classical field equations for an electrically charged mass point, and the WKB theory for a semiclassical system with total energy zero is used to obtain an expression for the Einstein-Maxwell action factor. The condition obtained is found to account for the observed mass values of the three charged leptons, and to be in agreement with the correspondence principle.

Casimir switch: steering optical transparency with vacuum forces.

PubMed

Liu, Xi-Fang; Li, Yong; Jing, H

2016-06-03

The Casimir force, originating from vacuum zero-point energy, is one of the most intriguing purely quantum effects. It has attracted renewed interests in current field of nanomechanics, due to the rapid size decrease of on-chip devices. Here we study the optomechanically-induced transparency (OMIT) with a tunable Casimir force. We find that the optical output rate can be significantly altered by the vacuum force, even terminated and then restored, indicating a highly-controlled optical switch. Our result addresses the possibility of designing exotic optical nano-devices by harnessing the power of vacuum.

Connection between quantum systems involving the fourth Painlevé transcendent and k-step rational extensions of the harmonic oscillator related to Hermite exceptional orthogonal polynomial

NASA Astrophysics Data System (ADS)

Marquette, Ian; Quesne, Christiane

2016-05-01

The purpose of this communication is to point out the connection between a 1D quantum Hamiltonian involving the fourth Painlevé transcendent PIV, obtained in the context of second-order supersymmetric quantum mechanics and third-order ladder operators, with a hierarchy of families of quantum systems called k-step rational extensions of the harmonic oscillator and related with multi-indexed Xm1,m2,…,mk Hermite exceptional orthogonal polynomials of type III. The connection between these exactly solvable models is established at the level of the equivalence of the Hamiltonians using rational solutions of the fourth Painlevé equation in terms of generalized Hermite and Okamoto polynomials. We also relate the different ladder operators obtained by various combinations of supersymmetric constructions involving Darboux-Crum and Krein-Adler supercharges, their zero modes and the corresponding energies. These results will demonstrate and clarify the relation observed for a particular case in previous papers.

Proceedings of the Quantum Computation for Physical Modeling Workshop Held in North Falmouth, Massachusetts on October 18-19, 2000

DTIC Science & Technology

2002-01-01

1-3], a task that is exponen- algorithms to model quantum mechanical systems. tially complex in the number of particles treated and A starting point ...cell size approaches zero). There- tion were presented by Succi and Benzi [10,11] and fore, from the point -of-view of the modeler, there ex- by... point regarding this particular In both cases, the model behaves as expected. gate is that when measurements are periodically made Third, in Section 4

Zero-resistance states induced by electromagnetic-wave excitation in GaAs/AlGaAs heterostructures.

PubMed

Mani, Ramesh G; Smet, Jürgen H; von Klitzing, Klaus; Narayanamurti, Venkatesh; Johnson, William B; Umansky, Vladimir

2002-12-12

The observation of vanishing electrical resistance in condensed matter has led to the discovery of new phenomena such as, for example, superconductivity, where a zero-resistance state can be detected in a metal below a transition temperature T(c) (ref. 1). More recently, quantum Hall effects were discovered from investigations of zero-resistance states at low temperatures and high magnetic fields in two-dimensional electron systems (2DESs). In quantum Hall systems and superconductors, zero-resistance states often coincide with the appearance of a gap in the energy spectrum. Here we report the observation of zero-resistance states and energy gaps in a surprising setting: ultrahigh-mobility GaAs/AlGaAs heterostructures that contain a 2DES exhibit vanishing diagonal resistance without Hall resistance quantization at low temperatures and low magnetic fields when the specimen is subjected to electromagnetic wave excitation. Zero-resistance-states occur about magnetic fields B = 4/5 Bf and B = 4/9 Bf, where Bf = 2pifm*/e,m* is the electron mass, e is the electron charge, and f is the electromagnetic-wave frequency. Activated transport measurements on the resistance minima also indicate an energy gap at the Fermi level. The results suggest an unexpected radiation-induced, electronic-state-transition in the GaAs/AlGaAs 2DES.

Quantum transport of two-species Dirac fermions in dual-gated three-dimensional topological insulators

DOE PAGES

Xu, Yang; Miotkowski, Ireneusz; Chen, Yong P.

2016-05-04

Topological insulators are a novel class of quantum matter with a gapped insulating bulk, yet gapless spin-helical Dirac fermion conducting surface states. Here, we report local and non-local electrical and magneto transport measurements in dual-gated BiSbTeSe 2 thin film topological insulator devices, with conduction dominated by the spatially separated top and bottom surfaces, each hosting a single species of Dirac fermions with independent gate control over the carrier type and density. We observe many intriguing quantum transport phenomena in such a fully tunable two-species topological Dirac gas, including a zero-magnetic-field minimum conductivity close to twice the conductance quantum at themore » double Dirac point, a series of ambipolar two-component half-integer Dirac quantum Hall states and an electron-hole total filling factor zero state (with a zero-Hall plateau), exhibiting dissipationless (chiral) and dissipative (non-chiral) edge conduction, respectively. As a result, such a system paves the way to explore rich physics, ranging from topological magnetoelectric effects to exciton condensation.« less

Sonoluminescence Explained by the Standpoint of Coherent Quantum Vacuum Dynamics and its Prospects for Energy Production

NASA Astrophysics Data System (ADS)

Maxmilian Caligiuri, Luigi; Musha, Takaaki

Sonoluminescence, or its more frequently studied version known as Single Bubble Sonoluminescence, consisting in the emission of light by a collapsing bubble in water under ultrasounds, represents one of the most challenging and interesting phenomenon in theoretical physics. In fact, despite its relatively easy reproducibility in a simple laboratory, its understanding within the commonly accepted picture of condensed matter remained so far unsatisfactory. On the other hand, the possibility to control the physical process involved in sonoluminescence, representing a sort of nuclear fusion on small scale, could open unthinkable prospects of free energy production from water. Different explanations has been proposed during the past years considering, in various way, the photoemission to be related to electromagnetic Zero Point Field energy dynamics, by considering the bubble surface as a Casimir force boundary. More recently a model invoking Cherenkov radiation emission from superluminal photons generated in quantum vacuum has been successfully proposed. In this paper it will be shown that the same results can be more generally explained and quantitative obtained within a QED coherent dynamics of quantum vacuum, according to which the electromagnetic energy of the emitted photons would be related to the latent heat involved in the phase transition from water's vapor to liquid phase during the bubble collapse. The proposed approach could also suggest an explanation of a possible mechanism of generation of faster than light (FTL) photons required to start Cherenkov radiation as well as possible applications to energy production from quantum vacuum.

Magnetization of InAs parabolic quantum dot: An exact diagonalization approach

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

Aswathy, K. M., E-mail: aswathykm20@gmail.com; Sanjeev Kumar, D.

2016-04-13

The magnetization of two electron InAs quantum dot has been studied as a function of magnetic field. The electron-electron interaction has been taken into account by using exact diagonalization method numerically. The magnetization at zero external magnetic field is zero and increases in the negative direction. There is also a paramagnetic peak where the energy levels cross from singlet state to triplet state. Finally, the magnetization falls again to even negative values and saturates.

Magnetic-field-temperature phase diagram of alternating ferrimagnetic chains: Spin-wave theory from a fully polarized vacuum

NASA Astrophysics Data System (ADS)

da Silva, W. M.; Montenegro-Filho, R. R.

2017-12-01

Quantum critical (QC) phenomena can be accessed by studying quantum magnets under an applied magnetic field (B ). The QC points are located at the end points of magnetization plateaus and separate gapped and gapless phases. In one dimension, the low-energy excitations of the gapless phase form a Luttinger liquid (LL), and crossover lines bound insulating (plateau) and LL regimes, as well as the QC regime. Alternating ferrimagnetic chains have a spontaneous magnetization at T =0 and gapped excitations at zero field. Besides the plateau at the fully polarized (FP) magnetization, due to the gap there is another magnetization plateau at the ferrimagnetic (FRI) magnetization. We develop spin-wave theories to study the thermal properties of these chains under an applied magnetic field: one from the FRI classical state and another from the FP state, comparing their results with quantum Monte Carlo data. We deepen the theory from the FP state, obtaining the crossover lines in the T vs B low-T phase diagram. In particular, from local extreme points in the susceptibility and magnetization curves, we identify the crossover between an LL regime formed by excitations from the FRI state to another built from excitations of the FP state. These two LL regimes are bounded by an asymmetric domelike crossover line, as observed in the phase diagram of other quantum magnets under an applied magnetic field.

Bound states in string nets

NASA Astrophysics Data System (ADS)

Schulz, Marc Daniel; Dusuel, Sébastien; Vidal, Julien

2016-11-01

We discuss the emergence of bound states in the low-energy spectrum of the string-net Hamiltonian in the presence of a string tension. In the ladder geometry, we show that a single bound state arises either for a finite tension or in the zero-tension limit depending on the theory considered. In the latter case, we perturbatively compute the binding energy as a function of the total quantum dimension. We also address this issue in the honeycomb lattice where the number of bound states in the topological phase depends on the total quantum dimension. Finally, the internal structure of these bound states is analyzed in the zero-tension limit.

How large are nonadiabatic effects in atomic and diatomic systems?

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

Yang, Yubo, E-mail: yyang173@illinois.edu, E-mail: normantubman2015@u.northwestern.edu; Tubman, Norm M., E-mail: yyang173@illinois.edu, E-mail: normantubman2015@u.northwestern.edu; Ceperley, David M.

2015-09-28

With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work, we calculate the non-relativistic ground-state energies of atomic and molecular systems without the Born-Oppenheimer approximation. For this purpose, we utilize the fixed-node diffusion Monte Carlo method, in which the nodes depend on both the electronic and ionic positions. We report ground-state energies for all systems studied, ionization energies for the first-row atoms and atomization energies for the first-row hydrides. We find the ionization energies of the atoms to bemore » nearly independent of the Born-Oppenheimer approximation, within the accuracy of our results. The atomization energies of molecular systems, however, show small effects of the nonadiabatic coupling between electrons and nuclei.« less

How large are nonadiabatic effects in atomic and diatomic systems?

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

Yang, Yubo; Kylänpää, Ilkka; Tubman, Norm M.

2015-09-29

With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. Here, we calculate the non-relativistic ground-state energies of atomic and molecular systems without the Born-Oppenheimer approximation. For this purpose, we utilize the fixed-node diffusion Monte Carlo method, in which the nodes depend on both the electronic and ionic positions. Our report shows the ground-state energies for all systems studied, ionization energies for the first-row atoms and atomization energies for the first-row hydrides. We find the ionization energies of the atoms to bemore » nearly independent of the Born-Oppenheimer approximation, within the accuracy of our results. The atomization energies of molecular systems, however, show small effects of the nonadiabatic coupling between electrons and nuclei.« less

[Definition of quantum efficiency of X-ray detectors].

PubMed

Zelikman, M I

2001-01-01

Different definitions available in the literature on the quantum efficiency of X-ray detectors are presented and compared. The relationship of this parameter to spatial frequencies for quantum accounting receivers and energy accumulating ones is analyzed. A procedure is proposed for evaluating the quantum efficiency of the detectors in the area of zero spatial frequencies, which is rather simple and requires no special testing equipment.

Dynamical conductivity at the dirty superconductor-metal quantum phase transition.

PubMed

Del Maestro, Adrian; Rosenow, Bernd; Hoyos, José A; Vojta, Thomas

2010-10-01

We study the transport properties of ultrathin disordered nanowires in the neighborhood of the superconductor-metal quantum phase transition. To this end we combine numerical calculations with analytical strong-disorder renormalization group results. The quantum critical conductivity at zero temperature diverges logarithmically as a function of frequency. In the metallic phase, it obeys activated scaling associated with an infinite-randomness quantum critical point. We extend the scaling theory to higher dimensions and discuss implications for experiments.

Alchemical and structural distribution based representation for universal quantum machine learning

NASA Astrophysics Data System (ADS)

Faber, Felix A.; Christensen, Anders S.; Huang, Bing; von Lilienfeld, O. Anatole

2018-06-01

We introduce a representation of any atom in any chemical environment for the automatized generation of universal kernel ridge regression-based quantum machine learning (QML) models of electronic properties, trained throughout chemical compound space. The representation is based on Gaussian distribution functions, scaled by power laws and explicitly accounting for structural as well as elemental degrees of freedom. The elemental components help us to lower the QML model's learning curve, and, through interpolation across the periodic table, even enable "alchemical extrapolation" to covalent bonding between elements not part of training. This point is demonstrated for the prediction of covalent binding in single, double, and triple bonds among main-group elements as well as for atomization energies in organic molecules. We present numerical evidence that resulting QML energy models, after training on a few thousand random training instances, reach chemical accuracy for out-of-sample compounds. Compound datasets studied include thousands of structurally and compositionally diverse organic molecules, non-covalently bonded protein side-chains, (H2O)40-clusters, and crystalline solids. Learning curves for QML models also indicate competitive predictive power for various other electronic ground state properties of organic molecules, calculated with hybrid density functional theory, including polarizability, heat-capacity, HOMO-LUMO eigenvalues and gap, zero point vibrational energy, dipole moment, and highest vibrational fundamental frequency.

Non-linear optical response of an impurity in a cylindrical quantum dot under the action of a magnetic field

NASA Astrophysics Data System (ADS)

Portacio, Alfonso A.; Rodríguez, Boris A.; Villamil, Pablo

2017-04-01

The linear and nonlinear optical response in a cylindrical quantum dot (CQD) of GaAs / Ga0.6Al0.4 As with a donor impurity in a uniform magnetic field applied in the axial direction of the cylinder is studied theoretically. The calculations were carried out in approximations of effective mass and two-level quantum systems. Using the variational method, the binding energies and the wave functions of the 1s-like y 2pz-like states for different positions of the impurity inside the CQD were found. It was found that the binding energy is greatest in the center of the CQD and diminishes as the impurity moves radially and/or axially. The optical rectification, the change in the refractive index, and the optical absorption were studied as functions of the energy of a photon incident on the CQD and different intensities of the magnetic field, with an impurity located at various positions. It was found that in a CDQ with an impurity inside, the effect of the variation of the intensity of the magnetic field on the optical response is much less than the effect produced by the variation of the position of the impurity. The physical reason for this behavior is that in nanostructures with impurities the Coulomb confinement is stronger than the magnetic confinement. It was also found that when the impurity is in the center of the quantum dot, the optical rectification coefficient is zero, due to the symmetry that the wave function of the impurity exhibits at this geometric point. When the impurity moves in the axial direction, the symmetry is broken and the optical rectification coefficient is different from zero, and its value increases as the impurity moves away from the center of the CQD.

Optimal quantum operations at zero energy cost

NASA Astrophysics Data System (ADS)

Chiribella, Giulio; Yang, Yuxiang

2017-08-01

Quantum technologies are developing powerful tools to generate and manipulate coherent superpositions of different energy levels. Envisaging a new generation of energy-efficient quantum devices, here we explore how coherence can be manipulated without exchanging energy with the surrounding environment. We start from the task of converting a coherent superposition of energy eigenstates into another. We identify the optimal energy-preserving operations, both in the deterministic and in the probabilistic scenario. We then design a recursive protocol, wherein a branching sequence of energy-preserving filters increases the probability of success while reaching maximum fidelity at each iteration. Building on the recursive protocol, we construct efficient approximations of the optimal fidelity-probability trade-off, by taking coherent superpositions of the different branches generated by probabilistic filtering. The benefits of this construction are illustrated in applications to quantum metrology, quantum cloning, coherent state amplification, and ancilla-driven computation. Finally, we extend our results to transitions where the input state is generally mixed and we apply our findings to the task of purifying quantum coherence.

QCD development in the early universe

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

Gromov, N. A., E-mail: gromov@dm.komisc.ru

The high-energy limit of Quantum Chromodynamics is generated by the contraction of its gauge groups. Contraction parameters are taken identical with those of the Electroweak Model and tend to zero when energy increases. At the infinite energy limit all quarks lose masses and have only one color degree of freedom. The limit model represents the development of Quantum Chromodynamics in the early Universe from the Big Bang up to the end of several milliseconds.

Momentum Distribution as a Fingerprint of Quantum Delocalization in Enzymatic Reactions: Open-Chain Path-Integral Simulations of Model Systems and the Hydride Transfer in Dihydrofolate Reductase.

PubMed

Engel, Hamutal; Doron, Dvir; Kohen, Amnon; Major, Dan Thomas

2012-04-10

The inclusion of nuclear quantum effects such as zero-point energy and tunneling is of great importance in studying condensed phase chemical reactions involving the transfer of protons, hydrogen atoms, and hydride ions. In the current work, we derive an efficient quantum simulation approach for the computation of the momentum distribution in condensed phase chemical reactions. The method is based on a quantum-classical approach wherein quantum and classical simulations are performed separately. The classical simulations use standard sampling techniques, whereas the quantum simulations employ an open polymer chain path integral formulation which is computed using an efficient Monte Carlo staging algorithm. The approach is validated by applying it to a one-dimensional harmonic oscillator and symmetric double-well potential. Subsequently, the method is applied to the dihydrofolate reductase (DHFR) catalyzed reduction of 7,8-dihydrofolate by nicotinamide adenine dinucleotide phosphate hydride (NADPH) to yield S-5,6,7,8-tetrahydrofolate and NADP(+). The key chemical step in the catalytic cycle of DHFR involves a stereospecific hydride transfer. In order to estimate the amount of quantum delocalization, we compute the position and momentum distributions for the transferring hydride ion in the reactant state (RS) and transition state (TS) using a recently developed hybrid semiempirical quantum mechanics-molecular mechanics potential energy surface. Additionally, we examine the effect of compression of the donor-acceptor distance (DAD) in the TS on the momentum distribution. The present results suggest differential quantum delocalization in the RS and TS, as well as reduced tunneling upon DAD compression.

Quantum Quench Dynamics in the Transverse Field Ising Model at Non-zero Temperatures

NASA Astrophysics Data System (ADS)

Abeling, Nils; Kehrein, Stefan

The recently discovered Dynamical Phase Transition denotes non-analytic behavior in the real time evolution of quantum systems in the thermodynamic limit and has been shown to occur in different systems at zero temperature [Heyl et al., Phys. Rev. Lett. 110, 135704 (2013)]. In this talk we present the extension of the analysis to non-zero temperature by studying a generalized form of the Loschmidt echo, the work distribution function, of a quantum quench in the transverse field Ising model. Although the quantitative behavior at non-zero temperatures still displays features derived from the zero temperature non-analyticities, it is shown that in this model dynamical phase transitions do not exist if T > 0 . This is a consequence of the system being initialized in a thermal state. Moreover, we elucidate how the Tasaki-Crooks-Jarzynski relation can be exploited as a symmetry relation for a global quench or to obtain the change of the equilibrium free energy density. This work was supported through CRC SFB 1073 (Project B03) of the Deutsche Forschungsgemeinschaft (DFG).

Enhanced quantum spin fluctuations in a binary Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Bisset, R. N.; Kevrekidis, P. G.; Ticknor, C.

2018-02-01

For quantum fluids, the role of quantum fluctuations may be significant in several regimes such as when the dimensionality is low, the density is high, the interactions are strong, or for low particle numbers. In this paper, we propose a fundamentally different regime for enhanced quantum fluctuations without being restricted by any of the above conditions. Instead, our scheme relies on the engineering of an effective attractive interaction in a dilute, two-component Bose-Einstein condensate (BEC) consisting of thousands of atoms. In such a regime, the quantum spin fluctuations are significantly enhanced (atom bunching with respect to the noninteracting limit) since they act to reduce the interaction energy, a remarkable property given that spin fluctuations are normally suppressed (antibunching) at zero temperature. In contrast to the case of true attractive interactions, our approach is not vulnerable to BEC collapse. We numerically demonstrate that these quantum fluctuations are experimentally accessible by either spin or single-component Bragg spectroscopy, offering a useful platform on which to test beyond-mean-field theories. We also develop a variational model and use it to analytically predict the shift of the immiscibility critical point, finding good agreement with our numerics.

Quantum dynamics of the Einstein-Rosen wormhole throat

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

Kunstatter, Gabor; Peltola, Ari; Louko, Jorma

2011-02-15

We consider the polymer quantization of the Einstein wormhole throat theory for an eternal Schwarzschild black hole. We numerically solve the difference equation describing the quantum evolution of an initially Gaussian, semiclassical wave packet. As expected from previous work on loop quantum cosmology, the wave packet remains semiclassical until it nears the classical singularity at which point it enters a quantum regime in which the fluctuations become large. The expectation value of the radius reaches a minimum as the wave packet is reflected from the origin and emerges to form a near-Gaussian but asymmetrical semiclassical state at late times. Themore » value of the minimum depends in a nontrivial way on the initial mass/energy of the pulse, its width, and the polymerization scale. For wave packets that are sufficiently narrow near the bounce, the semiclassical bounce radius is obtained. Although the numerics become difficult to control in this limit, we argue that for pulses of finite width the bounce persists as the polymerization scale goes to zero, suggesting that in this model the loop quantum gravity effects mimicked by polymer quantization do not play a crucial role in the quantum bounce.« less

Dynamic nuclear polarization at high Landau levels in a quantum point contact

NASA Astrophysics Data System (ADS)

Fauzi, M. H.; Noorhidayati, A.; Sahdan, M. F.; Sato, K.; Nagase, K.; Hirayama, Y.

2018-05-01

We demonstrate a way to polarize and detect nuclear spin in a gate-defined quantum point contact operating at high Landau levels. Resistively detected nuclear magnetic resonance (RDNMR) can be achieved up to the fifth Landau level and at a magnetic field lower than 1 T. We are able to retain the RDNMR signals in a condition where the spin degeneracy of the first one-dimensional (1D) subband is still preserved. Furthermore, the effects of orbital motion on the first 1D subband can be made smaller than those due to electrostatic confinement. This developed RDNMR technique is a promising means to study electronic states in a quantum point contact near zero magnetic field.

A quantum dot close to Stoner instability: The role of the Berry phase

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

Saha, Arijit, E-mail: arijitsahahri@gmail.com; Gefen, Yuval; Burmistrov, Igor

2012-10-15

The physics of a quantum dot with electron-electron interactions is well captured by the so called 'Universal Hamiltonian' if the dimensionless conductance of the dot is much higher than unity. Within this scheme interactions are represented by three spatially independent terms which describe the charging energy, the spin-exchange and the interaction in the Cooper channel. In this paper we concentrate on the exchange interaction and generalize the functional bosonization formalism developed earlier for the charging energy. This turned out to be challenging as the effective bosonic action is formulated in terms of a vector field and is non-abelian due tomore » the non-commutativity of the spin operators. Here we develop a geometric approach which is particularly useful in the mesoscopic Stoner regime, i.e., when the strong exchange interaction renders the system close to the Stoner instability. We show that it is sufficient to sum over the adiabatic paths of the bosonic vector field and, for these paths, the crucial role is played by the Berry phase. Using these results we were able to calculate the magnetic susceptibility of the dot. The latter, in close vicinity of the Stoner instability point, matches very well with the exact solution [I.S. Burmistrov, Y. Gefen, M.N. Kiselev, JETP Lett. 92 (2010) 179]. - Highlights: Black-Right-Pointing-Pointer We consider a conducting QD whose dynamics is governed by exchange interaction. Black-Right-Pointing-Pointer We study the model within the 'Universal Hamiltonian' framework. Black-Right-Pointing-Pointer The ensuing bosonic action is non-abelian (hence non-trivial). Black-Right-Pointing-Pointer We find that the low energy dynamics is governed by a fluctuating Berry phase term. Black-Right-Pointing-Pointer We calculate the partition function and the zero frequency magnetic susceptibility.« less

Intermittency and dynamical Lee-Yang zeros of open quantum systems.

PubMed

Hickey, James M; Flindt, Christian; Garrahan, Juan P

2014-12-01

We use high-order cumulants to investigate the Lee-Yang zeros of generating functions of dynamical observables in open quantum systems. At long times the generating functions take on a large-deviation form with singularities of the associated cumulant generating functions-or dynamical free energies-signifying phase transitions in the ensemble of dynamical trajectories. We consider a driven three-level system as well as the dissipative Ising model. Both systems exhibit dynamical intermittency in the statistics of quantum jumps. From the short-time behavior of the dynamical Lee-Yang zeros, we identify critical values of the counting field which we attribute to the observed intermittency and dynamical phase coexistence. Furthermore, for the dissipative Ising model we construct a trajectory phase diagram and estimate the value of the transverse field where the stationary state changes from being ferromagnetic (inactive) to paramagnetic (active).

Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

DOE PAGES

Rai, Prashant; Sargsyan, Khachik; Najm, Habib; ...

2017-03-07

Here, a new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrationalmore » zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss–Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm -1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.« less

Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

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

Rai, Prashant; Sargsyan, Khachik; Najm, Habib

Here, a new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrationalmore » zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss–Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm -1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.« less

New type of quantum criticality in the pyrochlore iridates

DOE PAGES

Savary, Lucile; Moon, Eun -Gook; Balents, Leon

2014-11-13

Magnetic fluctuations and electrons couple in intriguing ways in the vicinity of zero-temperature phase transitions—quantum critical points—in conducting materials. Quantum criticality is implicated in non-Fermi liquid behavior of diverse materials and in the formation of unconventional superconductors. Here, we uncover an entirely new type of quantum critical point describing the onset of antiferromagnetism in a nodal semimetal engendered by the combination of strong spin-orbit coupling and electron correlations, and which is predicted to occur in the iridium oxide pyrochlores. We formulate and solve a field theory for this quantum critical point by renormalization group techniques and show that electrons andmore » antiferromagnetic fluctuations are strongly coupled and that both these excitations are modified in an essential way. This quantum critical point has many novel features, including strong emergent spatial anisotropy, a vital role for Coulomb interactions, and highly unconventional critical exponents. Our theory motivates and informs experiments on pyrochlore iridates and constitutes a singular realistic example of a nontrivial quantum critical point with gapless fermions in three dimensions.« less

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

PubMed

Kolmann, Stephen J; Jordan, Meredith J T

2010-02-07

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: Application to SSSH

NASA Astrophysics Data System (ADS)

Kolmann, Stephen J.; Jordan, Meredith J. T.

2010-02-01

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Dynamical conductivity at the dirty superconductor-metal quantum phase transition

NASA Astrophysics Data System (ADS)

Hoyos, J. A.; Del Maestro, Adrian; Rosenow, Bernd; Vojta, Thomas

2011-03-01

We study the transport properties of ultrathin disordered nanowires in the neighborhood of the superconductor-metal quantum phase transition. To this end we combine numerical calculations with analytical strong-disorder renormalization group results. The quantum critical conductivity at zero temperature diverges logarithmically as a function of frequency. In the metallic phase, it obeys activated scaling associated with an infinite-randomness quantum critical point. We extend the scaling theory to higher dimensions and discuss implications for experiments. Financial support: Fapesp, CNPq, NSF, and Research Corporation.

Dynamically biased statistical model for the ortho/para conversion in the H2 + H3+ → H3+ + H2 reaction.

PubMed

Gómez-Carrasco, Susana; González-Sánchez, Lola; Aguado, Alfredo; Sanz-Sanz, Cristina; Zanchet, Alexandre; Roncero, Octavio

2012-09-07

In this work we present a dynamically biased statistical model to describe the evolution of the title reaction from statistical to a more direct mechanism, using quasi-classical trajectories (QCT). The method is based on the one previously proposed by Park and Light [J. Chem. Phys. 126, 044305 (2007)]. A recent global potential energy surface is used here to calculate the capture probabilities, instead of the long-range ion-induced dipole interactions. The dynamical constraints are introduced by considering a scrambling matrix which depends on energy and determine the probability of the identity/hop/exchange mechanisms. These probabilities are calculated using QCT. It is found that the high zero-point energy of the fragments is transferred to the rest of the degrees of freedom, what shortens the lifetime of H(5)(+) complexes and, as a consequence, the exchange mechanism is produced with lower proportion. The zero-point energy (ZPE) is not properly described in quasi-classical trajectory calculations and an approximation is done in which the initial ZPE of the reactants is reduced in QCT calculations to obtain a new ZPE-biased scrambling matrix. This reduction of the ZPE is explained by the need of correcting the pure classical level number of the H(5)(+) complex, as done in classical simulations of unimolecular processes and to get equivalent quantum and classical rate constants using Rice-Ramsperger-Kassel-Marcus theory. This matrix allows to obtain a ratio of hop/exchange mechanisms, α(T), in rather good agreement with recent experimental results by Crabtree et al. [J. Chem. Phys. 134, 194311 (2011)] at room temperature. At lower temperatures, however, the present simulations predict too high ratios because the biased scrambling matrix is not statistical enough. This demonstrates the importance of applying quantum methods to simulate this reaction at the low temperatures of astrophysical interest.

Dynamically biased statistical model for the ortho/para conversion in the H2+H3+ --> H3++ H2 reaction

NASA Astrophysics Data System (ADS)

Gómez-Carrasco, Susana; González-Sánchez, Lola; Aguado, Alfredo; Sanz-Sanz, Cristina; Zanchet, Alexandre; Roncero, Octavio

2012-09-01

In this work we present a dynamically biased statistical model to describe the evolution of the title reaction from statistical to a more direct mechanism, using quasi-classical trajectories (QCT). The method is based on the one previously proposed by Park and Light [J. Chem. Phys. 126, 044305 (2007), 10.1063/1.2430711]. A recent global potential energy surface is used here to calculate the capture probabilities, instead of the long-range ion-induced dipole interactions. The dynamical constraints are introduced by considering a scrambling matrix which depends on energy and determine the probability of the identity/hop/exchange mechanisms. These probabilities are calculated using QCT. It is found that the high zero-point energy of the fragments is transferred to the rest of the degrees of freedom, what shortens the lifetime of H_5^+ complexes and, as a consequence, the exchange mechanism is produced with lower proportion. The zero-point energy (ZPE) is not properly described in quasi-classical trajectory calculations and an approximation is done in which the initial ZPE of the reactants is reduced in QCT calculations to obtain a new ZPE-biased scrambling matrix. This reduction of the ZPE is explained by the need of correcting the pure classical level number of the H_5^+ complex, as done in classical simulations of unimolecular processes and to get equivalent quantum and classical rate constants using Rice-Ramsperger-Kassel-Marcus theory. This matrix allows to obtain a ratio of hop/exchange mechanisms, α(T), in rather good agreement with recent experimental results by Crabtree et al. [J. Chem. Phys. 134, 194311 (2011), 10.1063/1.3587246] at room temperature. At lower temperatures, however, the present simulations predict too high ratios because the biased scrambling matrix is not statistical enough. This demonstrates the importance of applying quantum methods to simulate this reaction at the low temperatures of astrophysical interest.

Jeans stability in collisional quantum dusty magnetoplasmas

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

Jamil, M.; Asif, M.; Mir, Zahid

2014-09-15

Jeans instability is examined in detail in uniform dusty magnetoplasmas taking care of collisional and non-zero finite thermal effects in addition to the quantum characteristics arising through the Bohm potential and the Fermi degenerate pressure using the quantum hydrodynamic model of plasmas. It is found that the presence of the dust-lower-hybrid wave, collisional effects of plasma species, thermal effects of electrons, and the quantum mechanical effects of electrons have significance over the Jeans instability. Here, we have pointed out a new class of dissipative instability in quantum plasma regime.

Communication: THz absorption spectrum of the CO2-H2O complex: observation and assignment of intermolecular van der Waals vibrations.

PubMed

Andersen, J; Heimdal, J; Mahler, D W; Nelander, B; Larsen, R Wugt

2014-03-07

Terahertz absorption spectra have been recorded for the weakly bound CO2-H2O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H2O subunit have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems' flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm(-1) from the class of intermolecular van der Waals vibrations is proposed and the combination with high-level quantum chemical calculations provides a value of 726 ± 15 cm(-1) for the dissociation energy D0.

Reshaping the phonon energy landscape of nanocrystals inside a terahertz plasmonic nanocavity.

PubMed

Jin, Xin; Cerea, Andrea; Messina, Gabriele C; Rovere, Andrea; Piccoli, Riccardo; De Donato, Francesco; Palazon, Francisco; Perucchi, Andrea; Di Pietro, Paola; Morandotti, Roberto; Lupi, Stefano; De Angelis, Francesco; Prato, Mirko; Toma, Andrea; Razzari, Luca

2018-02-22

Phonons (quanta of collective vibrations) are a major source of energy dissipation and drive some of the most relevant properties of materials. In nanotechnology, phonons severely affect light emission and charge transport of nanodevices. While the phonon response is conventionally considered an inherent property of a nanomaterial, here we show that the dipole-active phonon resonance of semiconducting (CdS) nanocrystals can be drastically reshaped inside a terahertz plasmonic nanocavity, via the phonon strong coupling with the cavity vacuum electric field. Such quantum zero-point field can indeed reach extreme values in a plasmonic nanocavity, thanks to a mode volume well below λ 3 /10 7 . Through Raman measurements, we find that the nanocrystals within a nanocavity exhibit two new "hybridized" phonon peaks, whose spectral separation increases with the number of nanocrystals. Our findings open exciting perspectives for engineering the optical phonon response of functional nanomaterials and for implementing a novel platform for nanoscale quantum optomechanics.

Quantum-Chemical Study of the Adsorption of DMMP and Sarin on gamma-Al2O3

DTIC Science & Technology

2007-02-01

In this and in the following section, ∆Eads is not corrected for zero-point vibrational energy ( ZPE ); however, a counterpoise correction for basis set...Ångstroms and the bond angle is in degrees. Values in parentheses are BSSE-corrected (∆Eads C ) results. ∆Eads has not been corrected for ZPE . b 6-31G...sets. The ∆ Eads C values are given in parentheses. No ZPE corrections have been applied. e The basis sets used were 6-311G(df) for Sarin and for the Al

Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations.

PubMed

Huang, Jing; Buchowiecki, Marcin; Nagy, Tibor; Vaníček, Jiří; Meuwly, Markus

2014-01-07

The primary H/D kinetic isotope effect on the intramolecular proton transfer in malonaldehyde is determined from quantum instanton path integral Monte Carlo simulations on a fully dimensional and validated potential energy surface for temperatures between 250 and 1500 K. Our calculations, based on thermodynamic integration with respect to the mass of the transferring particle, are significantly accelerated by the direct evaluation of the kinetic isotope effect instead of computing it as a ratio of two rate constants. At room temperature, the KIE from the present simulations is 5.2 ± 0.4. The KIE is found to vary considerably as a function of temperature and the low-T behaviour is dominated by the fact that the free energy derivative in the reactant state increases more rapidly than in the transition state. Detailed analysis of the various contributions to the quantum rate constant together with estimates for rates from conventional transition state theory and from periodic orbit theory suggest that the KIE in malonaldehyde is dominated by zero point energy effects and that tunneling plays a minor role at room temperature.

High-performance light-emitting diodes based on carbene-metal-amides

NASA Astrophysics Data System (ADS)

Di, Dawei; Romanov, Alexander S.; Yang, Le; Richter, Johannes M.; Rivett, Jasmine P. H.; Jones, Saul; Thomas, Tudor H.; Abdi Jalebi, Mojtaba; Friend, Richard H.; Linnolahti, Mikko; Bochmann, Manfred; Credgington, Dan

2017-04-01

Organic light-emitting diodes (OLEDs) promise highly efficient lighting and display technologies. We introduce a new class of linear donor-bridge-acceptor light-emitting molecules, which enable solution-processed OLEDs with near-100% internal quantum efficiency at high brightness. Key to this performance is their rapid and efficient utilization of triplet states. Using time-resolved spectroscopy, we establish that luminescence via triplets occurs within 350 nanoseconds at ambient temperature, after reverse intersystem crossing to singlets. We find that molecular geometries exist at which the singlet-triplet energy gap (exchange energy) is close to zero, so that rapid interconversion is possible. Calculations indicate that exchange energy is tuned by relative rotation of the donor and acceptor moieties about the bridge. Unlike other systems with low exchange energy, substantial oscillator strength is sustained at the singlet-triplet degeneracy point.

Ab Initio energetics of SiO bond cleavage.

PubMed

Hühn, Carolin; Erlebach, Andreas; Mey, Dorothea; Wondraczek, Lothar; Sierka, Marek

2017-10-15

A multilevel approach that combines high-level ab initio quantum chemical methods applied to a molecular model of a single, strain-free SiOSi bridge has been used to derive accurate energetics for SiO bond cleavage. The calculated SiO bond dissociation energy and the activation energy for water-assisted SiO bond cleavage of 624 and 163 kJ mol -1 , respectively, are in excellent agreement with values derived recently from experimental data. In addition, the activation energy for H 2 O-assisted SiO bond cleavage is found virtually independent of the amount of water molecules in the vicinity of the reaction site. The estimated reaction energy for this process including zero-point vibrational contribution is in the range of -5 to 19 kJ mol -1 . © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Metal-Insulator Transition in Nanoparticle Solids: Insights from Kinetic Monte Carlo Simulations

DOE PAGES

Qu, Luman; Vörös, Márton; Zimanyi, Gergely T.

2017-08-01

Progress has been rapid in increasing the efficiency of energy conversion in nanoparticles. However, extraction of the photo-generated charge carriers remains challenging. Encouragingly, the charge mobility has been improved recently by driving nanoparticle (NP) films across the metal-insulator transition (MIT). To simulate MIT in NP films, we developed a hierarchical Kinetic Monte Carlo transport model. Electrons transfer between neighboring NPs via activated hopping when the NP energies differ by more than an overlap energy, but transfer by a non-activated quantum delocalization, if the NP energies are closer than the overlap energy. As the overlap energy increases, emerging percolating clusters supportmore » a metallic transport across the entire film. We simulated the evolution of the temperature-dependent electron mobility. We analyzed our data in terms of two candidate models of the MIT: (a) as a Quantum Critical Transition, signaled by an effective gap going to zero; and (b) as a Quantum Percolation Transition, where a sample-spanning metallic percolation path is formed as the fraction of the hopping bonds in the transport paths is going to zero. We found that the Quantum Percolation Transition theory provides a better description of the MIT. We also observed an anomalously low gap region next to the MIT. We discuss the relevance of our results in the light of recent experimental measurements.« less

Metal-Insulator Transition in Nanoparticle Solids: Insights from Kinetic Monte Carlo Simulations

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

Qu, Luman; Vörös, Márton; Zimanyi, Gergely T.

Progress has been rapid in increasing the efficiency of energy conversion in nanoparticles. However, extraction of the photo-generated charge carriers remains challenging. Encouragingly, the charge mobility has been improved recently by driving nanoparticle (NP) films across the metal-insulator transition (MIT). To simulate MIT in NP films, we developed a hierarchical Kinetic Monte Carlo transport model. Electrons transfer between neighboring NPs via activated hopping when the NP energies differ by more than an overlap energy, but transfer by a non-activated quantum delocalization, if the NP energies are closer than the overlap energy. As the overlap energy increases, emerging percolating clusters supportmore » a metallic transport across the entire film. We simulated the evolution of the temperature-dependent electron mobility. We analyzed our data in terms of two candidate models of the MIT: (a) as a Quantum Critical Transition, signaled by an effective gap going to zero; and (b) as a Quantum Percolation Transition, where a sample-spanning metallic percolation path is formed as the fraction of the hopping bonds in the transport paths is going to zero. We found that the Quantum Percolation Transition theory provides a better description of the MIT. We also observed an anomalously low gap region next to the MIT. We discuss the relevance of our results in the light of recent experimental measurements.« less

Superconductivity mediated by quantum critical antiferromagnetic fluctuations: The rise and fall of hot spots

NASA Astrophysics Data System (ADS)

Wang, Xiaoyu; Schattner, Yoni; Berg, Erez; Fernandes, Rafael M.

2017-05-01

In several unconventional superconductors, the highest superconducting transition temperature Tc is found in a region of the phase diagram where the antiferromagnetic transition temperature extrapolates to zero, signaling a putative quantum critical point. The elucidation of the interplay between these two phenomena—high-Tc superconductivity and magnetic quantum criticality—remains an important piece of the complex puzzle of unconventional superconductivity. In this paper, we combine sign-problem-free quantum Monte Carlo simulations and field-theoretical analytical calculations to unveil the microscopic mechanism responsible for the superconducting instability of a general low-energy model, called the spin-fermion model. In this approach, low-energy electronic states interact with each other via the exchange of quantum critical magnetic fluctuations. We find that even in the regime of moderately strong interactions, both the superconducting transition temperature and the pairing susceptibility are governed not by the properties of the entire Fermi surface, but instead by the properties of small portions of the Fermi surface called hot spots. Moreover, Tc increases with increasing interaction strength, until it starts to saturate at the crossover from hot-spots-dominated to Fermi-surface-dominated pairing. Our work provides not only invaluable insights into the system parameters that most strongly affect Tc, but also important benchmarks to assess the origin of superconductivity in both microscopic models and actual materials.

Zero-point energy constraint in quasi-classical trajectory calculations.

PubMed

Xie, Zhen; Bowman, Joel M

2006-04-27

A method to constrain the zero-point energy in quasi-classical trajectory calculations is proposed and applied to the Henon-Heiles system. The main idea of this method is to smoothly eliminate the coupling terms in the Hamiltonian as the energy of any mode falls below a specified value.

Dissociation energies of six NO2 isotopologues by laser induced fluorescence spectroscopy and zero point energy of some triatomic molecules.

PubMed

Michalski, G; Jost, R; Sugny, D; Joyeux, M; Thiemens, M

2004-10-15

We have measured the rotationless photodissociation threshold of six isotopologues of NO2 containing 14N, 15N, 16O, and 18O isotopes using laser induced fluorescence detection and jet cooled NO2 (to avoid rotational congestion). For each isotopologue, the spectrum is very dense below the dissociation energy while fluorescence disappears abruptly above it. The six dissociation energies ranged from 25 128.56 cm(-1) for 14N16O2 to 25 171.80 cm(-1) for 15N18O2. The zero point energy for the NO2 isotopologues was determined from experimental vibrational energies, application of the Dunham expansion, and from canonical perturbation theory using several potential energy surfaces. Using the experimentally determined dissociation energies and the calculated zero point energies of the parent NO2 isotopologue and of the NO product(s) we determined that there is a common De = 26 051.17+/-0.70 cm(-1) using the Born-Oppenheimer approximation. The canonical perturbation theory was then used to calculate the zero point energy of all stable isotopologues of SO2, CO2, and O3, which are compared with previous determinations.

Hybrid nodal loop metal: Unconventional magnetoresponse and material realization

NASA Astrophysics Data System (ADS)

Zhang, Xiaoming; Yu, Zhi-Ming; Lu, Yunhao; Sheng, Xian-Lei; Yang, Hui Ying; Yang, Shengyuan A.

2018-03-01

A nodal loop is formed by a band crossing along a one-dimensional closed manifold, with each point on the loop a linear nodal point in the transverse dimensions, and can be classified as type I or type II depending on the band dispersion. Here, we propose a class of nodal loops composed of both type-I and type-II points, which are hence termed as hybrid nodal loops. Based on first-principles calculations, we predict the realization of such loops in the existing electride material Ca2As . For a hybrid loop, the Fermi surface consists of coexisting electron and hole pockets that touch at isolated points for an extended range of Fermi energies, without the need for fine-tuning. This leads to unconventional magnetic responses, including the zero-field magnetic breakdown and the momentum-space Klein tunneling observable in the magnetic quantum oscillations, as well as the peculiar anisotropy in the cyclotron resonance.

Homodyning and heterodyning the quantum phase

NASA Technical Reports Server (NTRS)

Dariano, Giacomo M.; Macchiavello, C.; Paris, M. G. A.

1994-01-01

The double-homodyne and the heterodyne detection schemes for phase shifts between two synchronous modes of the electromagnetic field are analyzed in the framework of quantum estimation theory. The probability operator-valued measures (POM's) of the detectors are evaluated and compared with the ideal one in the limit of strong local reference oscillator. The present operational approach leads to a reasonable definition of phase measurement, whose sensitivity is actually related to the output r.m.s. noise of the photodetector. We emphasize that the simple-homodyne scheme does not correspond to a proper phase-shift measurements as it is just a zero-point detector. The sensitivity of all detection schemes are optimized at fixed energy with respect to the input state of radiation. It is shown that the optimal sensitivity can be actually achieved using suited squeezed states.

Magnetothermoelectric properties of Bi2Se3

NASA Astrophysics Data System (ADS)

Fauqué, Benoît; Butch, Nicholas P.; Syers, Paul; Paglione, Johnpierre; Wiedmann, Steffen; Collaudin, Aurélie; Grena, Benjamin; Zeitler, Uli; Behnia, Kamran

2013-01-01

We present a study of entropy transport in Bi2Se3 at low temperatures and high magnetic fields. In the zero-temperature limit, the magnitude of the Seebeck coefficient quantitatively tracks the Fermi temperature of the three-dimensional Fermi surface at the Γ point as the carrier concentration changes by two orders of magnitude (1017 to 1019 cm-3). In high magnetic fields, the Nernst response displays giant quantum oscillations indicating that this feature is not exclusive to compensated semimetals. A comprehensive analysis of the Landau level spectrum firmly establishes a large g factor in this material and a substantial decrease of the Fermi energy with increasing magnetic field across the quantum limit. Thus, the presence of bulk carriers significantly affects the spectrum of the intensively debated surface states in Bi2Se3 and related materials.

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

NASA Astrophysics Data System (ADS)

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

2016-05-01

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

"Vibrational bonding": a new type of chemical bond is discovered.

PubMed

Rhodes, Christopher J; Macrae, Roderick M

2015-01-01

A long-sought but elusive new type of chemical bond, occurring on a minimum-free, purely repulsive potential energy surface, has recently been convincingly shown to be possible on the basis of high-level quantum-chemical calculations. This type of bond, termed a vibrational bond, forms because the total energy, including the dynamical energy of the nuclei, is lower than the total energy of the dissociated products, including their vibrational zero-point energy. For this to be the case, the ZPE of the product molecule must be very high, which is ensured by replacing a conventional hydrogen atom with its light isotope muonium (Mu, mass = 1/9 u) in the system Br-H-Br, a natural transition state in the reaction between Br and HBr. A paramagnetic species observed in the reaction Mu +Br2 has been proposed as a first experimental sighting of this species, but definitive identification remains challenging.

The energy separation between the classical and nonclassical isomers of protonated acetylene - An extensive study in one- and n-particle space saturation

NASA Technical Reports Server (NTRS)

Lindh, Roland; Rice, Julia E.; Lee, Timothy J.

1991-01-01

The energy separation between the classical and nonclassical forms of protonated acetylene has been reinvestigated in light of the recent experimentally deduced lower bound to this value of 6.0 kcal/mol. The objective of the present study is to use state-of-the-art ab initio quantum mechanical methods to establish this energy difference to within chemical accuracy (i.e., about 1 kcal/mol). The one-particle basis sets include up to g-type functions and the electron correlation methods include single and double excitation coupled-cluster (CCSD), the CCSD(T) extension, multireference configuration interaction, and the averaged coupled-pair functional methods. A correction for zero-point vibrational energies has also been included, yielding a best estimate for the energy difference between the classical and nonclassical forms of 3.7 + or - 1.3 kcal/mol.

Ultrafast atomic-scale visualization of acoustic phonons generated by optically excited quantum dots

PubMed Central

Vanacore, Giovanni M.; Hu, Jianbo; Liang, Wenxi; Bietti, Sergio; Sanguinetti, Stefano; Carbone, Fabrizio; Zewail, Ahmed H.

2017-01-01

Understanding the dynamics of atomic vibrations confined in quasi-zero dimensional systems is crucial from both a fundamental point-of-view and a technological perspective. Using ultrafast electron diffraction, we monitored the lattice dynamics of GaAs quantum dots—grown by Droplet Epitaxy on AlGaAs—with sub-picosecond and sub-picometer resolutions. An ultrafast laser pulse nearly resonantly excites a confined exciton, which efficiently couples to high-energy acoustic phonons through the deformation potential mechanism. The transient behavior of the measured diffraction pattern reveals the nonequilibrium phonon dynamics both within the dots and in the region surrounding them. The experimental results are interpreted within the theoretical framework of a non-Markovian decoherence, according to which the optical excitation creates a localized polaron within the dot and a travelling phonon wavepacket that leaves the dot at the speed of sound. These findings indicate that integration of a phononic emitter in opto-electronic devices based on quantum dots for controlled communication processes can be fundamentally feasible. PMID:28852685

Deuteration as a Means to Tune Crystallinity of Conducting Polymers

DOE PAGES

Jakowski, Jacek; Huang, Jingsong; Garashchuk, Sophya; ...

2017-08-25

The effects of deuterium isotope substitution on conjugated polymer chain stacking of poly(3-hexylthiophene) is studied in this paper experimentally by X-ray diffraction (XRD) in combination with gel permeation chromatography and theoretically using density functional theory and quantum molecular dynamics. For four P3HT materials with different levels of deuteration (pristine, main-chain deuterated, side-chain deuterated, and fully deuterated), the XRD measurements show that main-chain thiophene deuteration significantly reduces crystallinity, regardless of the side-chain deuteration. The reduction of crystallinity due to the main-chain deuteration is a quantum nuclear effect resulting from a static zero-point vibrational energy combined with a dynamic correlation of themore » dipole fluctuations. The quantum molecular dynamics simulations confirm the interchain correlation of the proton–proton and deuteron–deuteron motions but not of the proton–deuteron motion. Thus and finally, isotopic purity is an important factor affecting stability and properties of conjugated polymer crystals, which should be considered in the design of electronic and spintronic devices.« less

Deuteration as a Means to Tune Crystallinity of Conducting Polymers

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

Jakowski, Jacek; Huang, Jingsong; Garashchuk, Sophya

The effects of deuterium isotope substitution on conjugated polymer chain stacking of poly(3-hexylthiophene) is studied in this paper experimentally by X-ray diffraction (XRD) in combination with gel permeation chromatography and theoretically using density functional theory and quantum molecular dynamics. For four P3HT materials with different levels of deuteration (pristine, main-chain deuterated, side-chain deuterated, and fully deuterated), the XRD measurements show that main-chain thiophene deuteration significantly reduces crystallinity, regardless of the side-chain deuteration. The reduction of crystallinity due to the main-chain deuteration is a quantum nuclear effect resulting from a static zero-point vibrational energy combined with a dynamic correlation of themore » dipole fluctuations. The quantum molecular dynamics simulations confirm the interchain correlation of the proton–proton and deuteron–deuteron motions but not of the proton–deuteron motion. Thus and finally, isotopic purity is an important factor affecting stability and properties of conjugated polymer crystals, which should be considered in the design of electronic and spintronic devices.« less

Analytic renormalized bipartite and tripartite quantum discords with quantum phase transition in XXZ spins chain

NASA Astrophysics Data System (ADS)

Joya, Wajid; Khan, Salman; Khalid Khan, M.; Alam, Sher

2017-05-01

The behavior of bipartite quantum discord (BQD) and tripartite quantum discord (TQD) in the Heisenberg XXZ spins chain is investigated with the increasing size of the system using the approach of the quantum renormalization group method. Analytical relations for both BQD and TQD are obtained and the results are checked through numerical optimization. In the thermodynamics limit, both types of discord exhibit quantum phase transition (QPT). The boundary of QPT links the phases of saturated discord and zero discord. The first derivative of both discords becomes discontinuous at the critical point, which corresponds to the second-order phase transition. Qualitatively identical, the amount of saturated BQD strongly depends on the relative positions of spins inside a block. TQD can be a better candidate than BQD both for analyzing QPT and implementing quantum information tasks. The scaling behavior in the vicinity of the critical point is discussed.

Molecular structure of the trans and cis isomers of metal-free phthalocyanine studied by gas-phase electron diffraction and high-level quantum chemical calculations: NH tautomerization and calculated vibrational frequencies.

PubMed

Strenalyuk, Tatyana; Samdal, Svein; Volden, Hans Vidar

2008-05-29

The molecular structure of the trans isomer of metal-free phthalocyanine (H2Pc) is determined using the gas electron diffraction (GED) method and high-level quantum chemical calculations. B3LYP calculations employing the basis sets 6-31G**, 6-311++G**, and cc-pVTZ give two tautomeric isomers for the inner H atoms, a trans isomer having D2h symmetry and a cis isomer having C2v symmetry. The trans isomer is calculated to be 41.6 (B3LYP/6-311++G**, zero-point corrected) and 37.3 kJ/mol (B3LYP/cc-pVTZ, not zero-point corrected) more stable than the cis isomer. However, Hartree-Fock (HF) calculations using different basis sets predict that cis is preferred and that trans does not exist as a stable form of the molecule. The equilibrium composition in the gas phase at 471 degrees C (the temperature of the GED experiment) calculated at the B3LYP/6-311++G** level is 99.8% trans and 0.2% cis. This is in very good agreement with the GED data, which indicate that the mole fraction of the cis isomer is close to zero. The transition states for two mechanisms of the NH tautomerization have been characterized. A concerted mechanism where the two H atoms move simultaneously yields a transition state of D2h symmetry and an energy barrier of 95.8 kJ/mol. A two-step mechanism where a trans isomer is converted to a cis isomer, which is converted into another trans isomer, proceeds via two transition states of C(s) symmetry and an energy barrier of 64.2 kJ/mol according to the B3LYP/6-311++G** calculation. The molecular geometry determined from GED is in very good agreement with the geometry obtained from the quantum chemical calculations. Vibrational frequencies, IR, and Raman intensities have been calculated using B3LYP/6-311++G**. These calculations indicate that the molecule is rather flexible with six vibrational frequencies in the range of 20-84 cm(-1) for the trans isomer. The cis isomer might be detected by infrared matrix spectroscopy since the N-H stretching frequencies are very different for the two isomers.

Projected Dipole Moments of Individual Two-Level Defects Extracted Using Circuit Quantum Electrodynamics.

PubMed

Sarabi, B; Ramanayaka, A N; Burin, A L; Wellstood, F C; Osborn, K D

2016-04-22

Material-based two-level systems (TLSs), appearing as defects in low-temperature devices including superconducting qubits and photon detectors, are difficult to characterize. In this study we apply a uniform dc electric field across a film to tune the energies of TLSs within. The film is embedded in a superconducting resonator such that it forms a circuit quantum electrodynamical system. The energy of individual TLSs is observed as a function of the known tuning field. By studying TLSs for which we can determine the tunneling energy, the actual p_{z}, dipole moments projected along the uniform field direction, are individually obtained. A distribution is created with 60 p_{z}. We describe the distribution using a model with two dipole moment magnitudes, and a fit yields the corresponding values p=p_{1}=2.8±0.2  D and p=p_{2}=8.3±0.4  D. For a strong-coupled TLS the vacuum-Rabi splitting can be obtained with p_{z} and tunneling energy. This allows a measurement of the circuit's zero-point electric-field fluctuations, in a method that does not need the electric-field volume.

Deconstructing zero: resurgence, supersymmetry and complex saddles

DOE PAGES

Dunne, Gerald V.; Ünsal, Mithat

2016-12-01

We explain how a vanishing, or truncated, perturbative expansion, such as often arises in semi-classically tractable supersymmetric theories, can nevertheless be related to fluctuations about non-perturbative sectors via resurgence. We also demonstrate that, in the same class of theories, the vanishing of the ground state energy (unbroken supersymmetry) can be attributed to the cancellation between a real saddle and a complex saddle (with hidden topological angle π), and positivity of the ground state energy (broken supersymmetry) can be interpreted as the dominance of complex saddles. In either case, despite the fact that the ground state energy is zero to allmore » orders in perturbation theory, all orders of fluctuations around non-perturbative saddles are encoded in the perturbative E (N, g). Finally, we illustrate these ideas with examples from supersymmetric quantum mechanics and quantum field theory.« less

Quantum theory of atoms in molecules: results for the SR-ZORA Hamiltonian.

PubMed

Anderson, James S M; Ayers, Paul W

2011-11-17

The quantum theory of atoms in molecules (QTAIM) is generalized to include relativistic effects using the popular scalar-relativistic zeroth-order regular approximation (SR-ZORA). It is usually assumed that the definition of the atom as a volume bounded by a zero-flux surface of the electron density is closely linked to the form of the kinetic energy, so it is somewhat surprising that the atoms corresponding to the relativistic kinetic-energy operator in the SR-ZORA Hamiltonian are also bounded by zero-flux surfaces. The SR-ZORA Hamiltonian should be sufficient for qualitative descriptions of molecular electronic structure across the periodic table, which suggests that QTAIM-based analysis can be useful for molecules and solids containing heavy atoms.

Asymptotics of quantum weighted Hurwitz numbers

NASA Astrophysics Data System (ADS)

Harnad, J.; Ortmann, Janosch

2018-06-01

This work concerns both the semiclassical and zero temperature asymptotics of quantum weighted double Hurwitz numbers. The partition function for quantum weighted double Hurwitz numbers can be interpreted in terms of the energy distribution of a quantum Bose gas with vanishing fugacity. We compute the leading semiclassical term of the partition function for three versions of the quantum weighted Hurwitz numbers, as well as lower order semiclassical corrections. The classical limit is shown to reproduce the simple single and double Hurwitz numbers studied by Okounkov and Pandharipande (2000 Math. Res. Lett. 7 447–53, 2000 Lett. Math. Phys. 53 59–74). The KP-Toda τ-function that serves as generating function for the quantum Hurwitz numbers is shown to have the τ-function of Okounkov and Pandharipande (2000 Math. Res. Lett. 7 447–53, 2000 Lett. Math. Phys. 53 59–74) as its leading term in the classical limit, and, with suitable scaling, the same holds for the partition function, the weights and expectations of Hurwitz numbers. We also compute the zero temperature limit of the partition function and quantum weighted Hurwitz numbers. The KP or Toda τ-function serving as generating function for the quantum Hurwitz numbers are shown to give the one for Belyi curves in the zero temperature limit and, with suitable scaling, the same holds true for the partition function, the weights and the expectations of Hurwitz numbers.

On energetic prerequisites of attracting electrons

NASA Astrophysics Data System (ADS)

Sundholm, Dage

2014-06-01

The internal reorganization energy and the zero-point vibrational energy (ZPE) of fractionally charged molecules embedded in molecular materials are discussed. The theory for isolated open quantum systems is taken as the starting point. It is shown that for isolated molecules the internal reorganization-energy function and its slope, i.e., the chemical potential of an open molecular system are monotonically decreasing functions with respect to increasing amount of negative excess charge (q) in the range of q = [0, 1]. Calculations of the ZPE for fractionally charged molecules show that the ZPE may have a minimum for fractional occupation. The calculations show that the internal reorganization energy and changes in the ZPE are of the same order of magnitude with different behavior as a function of the excess charge. The sum of the contributions might favor molecules with fractional occupation of the molecular units and partial delocalization of the excess electrons in solid-state materials also when considering Coulomb repulsion between the excess electrons. The fractional electrons are then coherently distributed on many molecules of the solid-state material forming a condensate of attracting electrons, which is crucial for the superconducting state.

On energetic prerequisites of attracting electrons.

PubMed

Sundholm, Dage

2014-06-21

The internal reorganization energy and the zero-point vibrational energy (ZPE) of fractionally charged molecules embedded in molecular materials are discussed. The theory for isolated open quantum systems is taken as the starting point. It is shown that for isolated molecules the internal reorganization-energy function and its slope, i.e., the chemical potential of an open molecular system are monotonically decreasing functions with respect to increasing amount of negative excess charge (q) in the range of q = [0, 1]. Calculations of the ZPE for fractionally charged molecules show that the ZPE may have a minimum for fractional occupation. The calculations show that the internal reorganization energy and changes in the ZPE are of the same order of magnitude with different behavior as a function of the excess charge. The sum of the contributions might favor molecules with fractional occupation of the molecular units and partial delocalization of the excess electrons in solid-state materials also when considering Coulomb repulsion between the excess electrons. The fractional electrons are then coherently distributed on many molecules of the solid-state material forming a condensate of attracting electrons, which is crucial for the superconducting state.

Rigorous decoupling between edge states in frustrated spin chains and ladders

NASA Astrophysics Data System (ADS)

Chepiga, Natalia; Mila, Frédéric

2018-05-01

We investigate the occurrence of exact zero modes in one-dimensional quantum magnets of finite length that possess edge states. Building on conclusions first reached in the context of the spin-1/2 X Y chain in a field and then for the spin-1 J1-J2 Heisenberg model, we show that the development of incommensurate correlations in the bulk invariably leads to oscillations in the sign of the coupling between edge states, and hence to exact zero energy modes at the crossing points where the coupling between the edge states rigorously vanishes. This is true regardless of the origin of the frustration (e.g., next-nearest-neighbor coupling or biquadratic coupling for the spin-1 chain), of the value of the bulk spin (we report on spin-1/2, spin-1, and spin-2 examples), and of the value of the edge-state emergent spin (spin-1/2 or spin-1).

String theory, quantum phase transitions, and the emergent Fermi liquid.

PubMed

Cubrović, Mihailo; Zaanen, Jan; Schalm, Koenraad

2009-07-24

A central problem in quantum condensed matter physics is the critical theory governing the zero-temperature quantum phase transition between strongly renormalized Fermi liquids as found in heavy fermion intermetallics and possibly in high-critical temperature superconductors. We found that the mathematics of string theory is capable of describing such fermionic quantum critical states. Using the anti-de Sitter/conformal field theory correspondence to relate fermionic quantum critical fields to a gravitational problem, we computed the spectral functions of fermions in the field theory. By increasing the fermion density away from the relativistic quantum critical point, a state emerges with all the features of the Fermi liquid.

Infrared-induced conformational isomerization and vibrational relaxation dynamics in melatonin and 5-methoxy-N-acetyl tryptophan methyl amide

NASA Astrophysics Data System (ADS)

Dian, Brian C.; Florio, Gina M.; Clarkson, Jasper R.; Longarte, Asier; Zwier, Timothy S.

2004-05-01

The conformational isomerization dynamics of melatonin and 5-methoxy N-acetyltryptophan methyl amide (5-methoxy NATMA) have been studied using the methods of IR-UV hole-filling spectroscopy and IR-induced population transfer spectroscopy. Using these techniques, single conformers of melatonin were excited via a well-defined NH stretch fundamental with an IR pump laser. This excess energy was used to drive conformational isomerization. By carrying out the infrared excitation early in a supersonic expansion, the excited molecules were re-cooled into their zero-point levels, partially re-filling the hole created in the ground state population of the excited conformer, and creating gains in population of the other conformers. These changes in population were detected using laser-induced fluorescence downstream in the expansion via an UV probe laser. The isomerization quantum yields for melatonin show some conformation specificity but no hint of vibrational mode specificity. In 5-methoxy NATMA, no isomerization was observed out of the single conformational well populated in the expansion in the absence of the infrared excitation. In order to study the dependence of the isomerization on the cooling rate, the experimental arrangement was modified so that faster cooling conditions could be studied. In this arrangement, the pump and probe lasers were overlapped in space in the high density region of the expansion, and the time dependence of the zero-point level populations of the conformers was probed following selective excitation of a single conformation. The analysis needed to extract isomerization quantum yields from the timing scans was developed and applied to the melatonin timing scans. Comparison between the frequency and time domain isomerization quantum yields under identical experimental conditions produced similar results. Under fast cooling conditions, the product quantum yields were shifted from their values under standard conditions. The results for melatonin are compared with those for N-acetyl tryptophan methyl amide.

Optical model calculations of heavy-ion target fragmentation

NASA Technical Reports Server (NTRS)

Townsend, L. W.; Wilson, J. W.; Cucinotta, F. A.; Norbury, J. W.

1986-01-01

The fragmentation of target nuclei by relativistic protons and heavy ions is described within the context of a simple abrasion-ablation-final-state interaction model. Abrasion is described by a quantum mechanical formalism utilizing an optical model potential approximation. Nuclear charge distributions of the excited prefragments are calculated by both a hypergeometric distribution and a method based upon the zero-point oscillations of the giant dipole resonance. Excitation energies are estimated from the excess surface energy resulting from the abrasion process and the additional energy deposited by frictional spectator interactions of the abraded nucleons. The ablation probabilities are obtained from the EVA-3 computer program. Isotope production cross sections for the spallation of copper targets by relativistic protons and for the fragmenting of carbon targets by relativistic carbon, neon, and iron projectiles are calculated and compared with available experimental data.

Topological winding properties of spin edge states in the Kane-Mele graphene model

NASA Astrophysics Data System (ADS)

Wang, Zhigang; Hao, Ningning; Zhang, Ping

2009-09-01

We study the spin edge states in the quantum spin-Hall (QSH) effect on a single-atomic layer graphene-ribbon system with both intrinsic and Rashba spin-orbit couplings. The Harper equation for solving the energies of the spin edge states is derived. The results show that in the QSH phase, there are always two pairs of gapless spin-filtered edge states in the bulk energy gap, corresponding to two pairs of zero points of the Bloch function on the complex-energy Riemann surface (RS). The topological aspect of the QSH phase can be distinguished by the difference of the winding numbers of the spin edge states with different polarized directions cross the holes of the RS, which is equivalent to the Z2 topological invariance proposed by Kane and Mele [Phys. Rev. Lett. 95, 146802 (2005)].

Unconventional quantum criticality emerging as a new common language of transition-metal compounds, heavy-fermion systems, and organic conductors.

PubMed

Imada, Masatoshi; Misawa, Takahiro; Yamaji, Youhei

2010-04-28

We analyze and overview some of the different types of unconventional quantum criticalities by focusing on two origins. One origin of the unconventionality is the proximity to first-order transitions. The border between the first-order and continuous transitions is described by a quantum tricritical point (QTCP) for symmetry breaking transitions. One of the characteristic features of the quantum tricriticality is the concomitant divergence of an order parameter and uniform fluctuations, in contrast to the conventional quantum critical point (QCP). The interplay of these two fluctuations generates unconventionality. Several puzzling non-Fermi-liquid properties in experiments are taken to be accounted for by the resultant universality, as in the cases of Y bRh(2)Si(2), CeRu(2)Si(2) and β-Y bAlB(4). Another more dramatic unconventionality appears again at the border of the first-order and continuous transitions, but in this case for topological transitions such as metal-insulator and Lifshitz transitions. This border, the marginal quantum critical point (MQCP), belongs to an unprecedented universality class with diverging uniform fluctuations at zero temperature. The Ising universality at the critical end point of the first-order transition at nonzero temperatures transforms to the marginal quantum criticality when the critical temperature is suppressed to zero. The MQCP has a unique feature with a combined character of symmetry breaking and topological transitions. In the metal-insulator transitions, the theoretical results are supported by experimental indications for V(2 - x)Cr(x)O(3) and an organic conductor κ-(ET)(2)Cu[N(CN)(2)]Cl. Identifying topological transitions also reveals how non-Fermi liquid appears as a phase in metals. The theory also accounts for the criticality of a metamagnetic transition in ZrZn(2), by interpreting it as an interplay of Lifshitz transition and correlation effects. We discuss the common underlying physics in these examples.

Thermodynamic limits to the efficiency of solar energy conversion by quantum devices

NASA Technical Reports Server (NTRS)

Buoncristiani, A. M.; Byvik, C. E.; Smith, B. T.

1981-01-01

The second law of thermodynamics imposes a strict limitation to the energy converted from direct solar radiation to useful work by a quantum device. This limitation requires that the amount of energy converted to useful work (energy in any form other than heat) can be no greater than the change in free energy of the radiation fields. Futhermore, in any real energy conversion device, not all of this available free energy in the radiation field can be converted to work because of basic limitations inherent in the device itself. A thermodynamic analysis of solar energy conversion by a completely general prototypical quantum device is presented. This device is completely described by two parameters, its operating temperature T sub R and the energy threshold of its absorption spectrum. An expression for the maximum thermodynamic efficiency of a quantum solar converter was derived in terms of these two parameters and the incident radiation spectrum. Efficiency curves for assumed solar spectral irradiance corresponding to air mass zero and air mass 1.5 are presented.

Structure and spectral features of H+(H2O)7: Eigen versus Zundel forms.

PubMed

Shin, Ilgyou; Park, Mina; Min, Seung Kyu; Lee, Eun Cheol; Suh, Seung Bum; Kim, Kwang S

2006-12-21

The two dimensional (2D) to three dimensional (3D) transition for the protonated water cluster has been controversial, in particular, for H(+)(H(2)O)(7). For H(+)(H(2)O)(7) the 3D structure is predicted to be lower in energy than the 2D structure at most levels of theory without zero-point energy (ZPE) correction. On the other hand, with ZPE correction it is predicted to be either 2D or 3D depending on the calculational levels. Although the ZPE correction favors the 3D structure at the level of coupled cluster theory with singles, doubles, and perturbative triples excitations [CCSD(T)] using the aug-cc-pVDZ basis set, the result based on the anharmonic zero-point vibrational energy correction favors the 2D structure. Therefore, the authors investigated the energies based on the complete basis set limit scheme (which we devised in an unbiased way) at the resolution of the identity approximation Moller-Plesset second order perturbation theory and CCSD(T) levels, and found that the 2D structure has the lowest energy for H(+)(H(2)O)(7) [though nearly isoenergetic to the 3D structure for D(+)(D(2)O)(7)]. This structure has the Zundel-type configuration, but it shows the quantum probabilistic distribution including some of the Eigen-type configuration. The vibrational spectra of MP2/aug-cc-pVDZ calculations and Car-Parrinello molecular dynamics simulations, taking into account the thermal and dynamic effects, show that the 2D Zundel-type form is in good agreement with experiments.

Structure and spectral features of H+(H2O)7: Eigen versus Zundel forms

NASA Astrophysics Data System (ADS)

Shin, Ilgyou; Park, Mina; Min, Seung Kyu; Lee, Eun Cheol; Suh, Seung Bum; Kim, Kwang S.

2006-12-01

The two dimensional (2D) to three dimensional (3D) transition for the protonated water cluster has been controversial, in particular, for H+(H2O)7. For H+(H2O)7 the 3D structure is predicted to be lower in energy than the 2D structure at most levels of theory without zero-point energy (ZPE) correction. On the other hand, with ZPE correction it is predicted to be either 2D or 3D depending on the calculational levels. Although the ZPE correction favors the 3D structure at the level of coupled cluster theory with singles, doubles, and perturbative triples excitations [CCSD(T)] using the aug-cc-pVDZ basis set, the result based on the anharmonic zero-point vibrational energy correction favors the 2D structure. Therefore, the authors investigated the energies based on the complete basis set limit scheme (which we devised in an unbiased way) at the resolution of the identity approximation Møller-Plesset second order perturbation theory and CCSD(T) levels, and found that the 2D structure has the lowest energy for H+(H2O)7 [though nearly isoenergetic to the 3D structure for D+(D2O)7]. This structure has the Zundel-type configuration, but it shows the quantum probabilistic distribution including some of the Eigen-type configuration. The vibrational spectra of MP2/aug-cc-pVDZ calculations and Car-Parrinello molecular dynamics simulations, taking into account the thermal and dynamic effects, show that the 2D Zundel-type form is in good agreement with experiments.

Evidence of quantum phase transition in real-space vacuum entanglement of higher derivative scalar quantum field theories.

PubMed

Kumar, S Santhosh; Shankaranarayanan, S

2017-11-17

In a bipartite set-up, the vacuum state of a free Bosonic scalar field is entangled in real space and satisfies the area-law- entanglement entropy scales linearly with area of the boundary between the two partitions. In this work, we show that the area law is violated in two spatial dimensional model Hamiltonian having dynamical critical exponent z = 3. The model physically corresponds to next-to-next-to-next nearest neighbour coupling terms on a lattice. The result reported here is the first of its kind of violation of area law in Bosonic systems in higher dimensions and signals the evidence of a quantum phase transition. We provide evidence for quantum phase transition both numerically and analytically using quantum Information tools like entanglement spectra, quantum fidelity, and gap in the energy spectra. We identify the cause for this transition due to the accumulation of large number of angular zero modes around the critical point which catalyses the change in the ground state wave function due to the next-to-next-to-next nearest neighbor coupling. Lastly, using Hubbard-Stratanovich transformation, we show that the effective Bosonic Hamiltonian can be obtained from an interacting fermionic theory and provide possible implications for condensed matter systems.

Dynamical Casimir effect in a Josephson metamaterial

PubMed Central

Lähteenmäki, Pasi; Paraoanu, G. S.; Hassel, Juha; Hakonen, Pertti J.

2013-01-01

The zero-point energy stored in the modes of an electromagnetic cavity has experimentally detectable effects, giving rise to an attractive interaction between the opposite walls, the static Casimir effect. A dynamical version of this effect was predicted to occur when the vacuum energy is changed either by moving the walls of the cavity or by changing the index of refraction, resulting in the conversion of vacuum fluctuations into real photons. Here, we demonstrate the dynamical Casimir effect using a Josephson metamaterial embedded in a microwave cavity at 5.4 GHz. We modulate the effective length of the cavity by flux-biasing the metamaterial based on superconducting quantum interference devices (SQUIDs), which results in variation of a few percentage points in the speed of light. We extract the full 4 × 4 covariance matrix of the emitted microwave radiation, demonstrating that photons at frequencies symmetrical with respect to half of the modulation frequency are generated in pairs. At large detunings of the cavity from half of the modulation frequency, we find power spectra that clearly show the theoretically predicted hallmark of the Casimir effect: a bimodal, “sparrow-tail” structure. The observed substantial photon flux cannot be assigned to parametric amplification of thermal fluctuations; its creation is a direct consequence of the noncommutativity structure of quantum field theory.

Quantum Critical Higgs

NASA Astrophysics Data System (ADS)

Bellazzini, Brando; Csáki, Csaba; Hubisz, Jay; Lee, Seung J.; Serra, Javi; Terning, John

2016-10-01

The appearance of the light Higgs boson at the LHC is difficult to explain, particularly in light of naturalness arguments in quantum field theory. However, light scalars can appear in condensed matter systems when parameters (like the amount of doping) are tuned to a critical point. At zero temperature these quantum critical points are directly analogous to the finely tuned standard model. In this paper, we explore a class of models with a Higgs near a quantum critical point that exhibits non-mean-field behavior. We discuss the parametrization of the effects of a Higgs emerging from such a critical point in terms of form factors, and present two simple realistic scenarios based on either generalized free fields or a 5D dual in anti-de Sitter space. For both of these models, we consider the processes g g →Z Z and g g →h h , which can be used to gain information about the Higgs scaling dimension and IR transition scale from the experimental data.

Quantum oligopoly

NASA Astrophysics Data System (ADS)

Lo, C. F.; Kiang, D.

2003-12-01

Based upon a modification of Li et al.'s "minimal" quantization rules (Phys. Lett. A306(2002) 73), we investigate the quantum version of the Cournot and Bertrand oligopoly. In the Cournot oligopoly, the profit of each of the N firms at the Nash equilibrium point rises monotonically with the measure of the quantum entanglement. Only at maximal entanglement, however, does the Nash equilibrium point coincide with the Pareto optimal point. In the Bertrand case, the Bertrand Paradox remains for finite entanglement (i.e., the perfectly competitive stage is reached for any N>=2), whereas with maximal entanglement each of the N firms will still have a non-zero shared profit. Hence, the Bertrand Paradox is completely resolved. Furthermore, a perfectly competitive market is reached asymptotically for N → ∞ in both the Cournot and Bertrand oligopoly.

Quantum anomalous Hall phase in a one-dimensional optical lattice

NASA Astrophysics Data System (ADS)

Liu, Sheng; Shao, L. B.; Hou, Qi-Zhe; Xue, Zheng-Yuan

2018-03-01

We propose to simulate and detect quantum anomalous Hall phase with ultracold atoms in a one-dimensional optical lattice, with the other synthetic dimension being realized by modulating spin-orbit coupling. We show that the system manifests a topologically nontrivial phase with two chiral edge states which can be readily detected in this synthetic two-dimensional system. Moreover, it is interesting that at the phase transition point there is a flat energy band and this system can also be in a topologically nontrivial phase with two Fermi zero modes existing at the boundaries by considering the synthetic dimension as a modulated parameter. We also show how to measure these topological phases experimentally in ultracold atoms. Another model with a random Rashba and Dresselhaus spin-orbit coupling strength is also found to exhibit topological nontrivial phase, and the impact of the disorder to the system is revealed.

Spin 0 and spin 1/2 quantum relativistic particles in a constant gravitational field

NASA Astrophysics Data System (ADS)

Khorrami, M.; Alimohammadi, M.; Shariati, A.

2003-04-01

The Klein-Gordon and Dirac equations in a semi-infinite lab ( x>0), in the background metric d s2= u2( x)(-d t2+d x2)+d y2+d z2, are investigated. The resulting equations are studied for the special case u( x)=1+ gx. It is shown that in the case of zero transverse-momentum, the square of the energy eigenvalues of the spin-1/2 particles are less than the squares of the corresponding eigenvalues of spin-0 particles with same masses, by an amount of mgℏ c. Finally, for non-zero transverse-momentum, the energy eigenvalues corresponding to large quantum numbers are obtained and the results for spin-0 and spin-1/2 particles are compared to each other.

Quantum Griffiths singularity of superconductor-metal transition in Ga thin films.

PubMed

Xing, Ying; Zhang, Hui-Min; Fu, Hai-Long; Liu, Haiwen; Sun, Yi; Peng, Jun-Ping; Wang, Fa; Lin, Xi; Ma, Xu-Cun; Xue, Qi-Kun; Wang, Jian; Xie, X C

2015-10-30

The Griffiths singularity in a phase transition, caused by disorder effects, was predicted more than 40 years ago. Its signature, the divergence of the dynamical critical exponent, is challenging to observe experimentally. We report the experimental observation of the quantum Griffiths singularity in a two-dimensional superconducting system. We measured the transport properties of atomically thin gallium films and found that the films undergo superconductor-metal transitions with increasing magnetic field. Approaching the zero-temperature quantum critical point, we observed divergence of the dynamical critical exponent, which is consistent with the Griffiths singularity behavior. We interpret the observed superconductor-metal quantum phase transition as the infinite-randomness critical point, where the properties of the system are controlled by rare large superconducting regions. Copyright © 2015, American Association for the Advancement of Science.

Equation of state of the one- and three-dimensional Bose-Bose gases

NASA Astrophysics Data System (ADS)

Chiquillo, Emerson

2018-06-01

We calculate the equation of state of Bose-Bose gases in one and three dimensions in the framework of an effective quantum field theory. The beyond-mean-field approximation at zero temperature and the one-loop finite-temperature results are obtained performing functional integration on a local effective action. The ultraviolet divergent zero-point quantum fluctuations are removed by means of dimensional regularization. We derive the nonlinear Schrödinger equation to describe one- and three-dimensional Bose-Bose mixtures and solve it analytically in the one-dimensional scenario. This equation supports self-trapped brightlike solitonic droplets and self-trapped darklike solitons. At low temperature, we also find that the pressure and the number of particles of symmetric quantum droplets have a nontrivial dependence on the chemical potential and the difference between the intra- and the interspecies coupling constants.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

NASA Astrophysics Data System (ADS)

Wang, Yimin; Braams, Bastiaan J.; Bowman, Joel M.; Carter, Stuart; Tew, David P.

2008-06-01

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcal/mol, in excellent agreement with the reported ab initio value. Model one-dimensional and ``exact'' full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased ``fixed-node'' diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm-1 in Cartesian coordinates and 22.6 cm-1 in normal coordinates, with an uncertainty of 2-3 cm-1. This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm-1. The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm-1. These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm-1, and agree well with the experimental values of 21.6 and 2.9 cm-1 for the H and D transfer, respectively.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.

PubMed

Wang, Yimin; Braams, Bastiaan J; Bowman, Joel M; Carter, Stuart; Tew, David P

2008-06-14

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcalmol, in excellent agreement with the reported ab initio value. Model one-dimensional and "exact" full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased "fixed-node" diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm(-1) in Cartesian coordinates and 22.6 cm(-1) in normal coordinates, with an uncertainty of 2-3 cm(-1). This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm(-1). The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm(-1). These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm(-1), and agree well with the experimental values of 21.6 and 2.9 cm(-1) for the H and D transfer, respectively.

Transport properties of a quantum dot and a quantum ring in series

NASA Astrophysics Data System (ADS)

Seo, Minky; Chung, Yunchul

2018-01-01

The decoherence mechanism of an electron interferometer is studied by using a serial quantum dot and ring device. By coupling a quantum dot to a quantum ring (closed-loop electron interferometer), we were able to observe both Coulomb oscillations and Aharonov-Bohm interference simultaneously. The coupled device behaves like an ordinary double quantum dot at zero magnetic field while the conductance of the Coulomb blockade peak is modulated by the electron interference at finite magnetic fields. By injecting one electron at a time (by exploiting the sequential tunneling of a quantum dot) into the interferometer, we were able to study the visibility of the electron interference at non-zero bias voltage. The visibility was found to decay rapidly as the electron energy was increased, which was consistent with the recently reported result for an electron interferometer. However, the lobe pattern and the sudden phase jump became less prominent. These results imply that the lobe pattern and the phase jump in an electron interferometer may be due to electron interactions inside the interferometer, as is predicted by the theory.

HF in clusters of molecular hydrogen. I. Size evolution of quantum solvation by parahydrogen molecules.

PubMed

Jiang, Hao; Bacić, Zlatko

2005-06-22

We present a theoretical study of the quantum solvation of the HF molecule by a small number of parahydrogen molecules, having n = 1-13 solvent particles. The minimum-energy cluster structures determined for n = 1-12 have all of the H(2) molecules in the first solvent shell. The first solvent shell closes at n = 12 and its geometry is icosahedral, with the HF molecule at the center. The quantum-mechanical ground-state properties of the clusters are calculated exactly using the diffusion Monte Carlo method. The zero-point energy of (p-H(2))(n)HF clusters is unusually large, amounting to 86% of the potential well depth for n > 7. The radial probability distribution functions (PDFs) confirm that the first solvent shell is complete for n = 12, and that the 13th p-H(2) molecule begins to fill the second solvent shell. The p-H(2) molecules execute large-amplitude motions and are highly mobile, making the solvent cage exceptionally fluxional. The anisotropy of the solvent, very pronounced for small clusters, decreases rapidly with increasing n, so that for n approximately 8-9 the solvent environment is practically isotropic. The analysis of the pair angular PDF reveals that for a given n, the parahydrogen solvent density around the HF is modulated in a pattern which clearly reflects the lowest-energy cluster configuration. The rigidity of the solvent clusters displays an interesting size dependence, increasing from n = 6 to 9, becoming floppier for n = 10, and increasing again up to n = 12, as the solvent shell is filled. The rigidity of the solvent cage appears to reach its maximum for n = 12, the point at which the first solvent shell is closed.

Quantum optical measurement with tripartite entangled photons generated by triple parametric down-conversion

NASA Astrophysics Data System (ADS)

Cho, Minhaeng

2018-05-01

Parametric down-conversion is a second-order nonlinear optical process annihilating a pump photon and creating a pair of photons in the signal and idler modes. Then, by using two parametric down-converters and introducing a path indistinguishability for the two generated idler modes, a quantum coherence between two conjugate signal beams can be induced. Such a double spontaneous or stimulated parametric down-conversion scheme has been used to demonstrate quantum spectroscopy and imaging with undetected idler photons via measuring one-photon interference between their correlated signal beams. Recently, we considered another quantum optical measurement scheme utilizing W-type tripartite entangled signal photons that can be generated by employing three spontaneous parametric down-conversion crystals and by inducing coherences or path-indistinguishabilities between their correlated idler beams and between quantum vacuum fields. Here, we consider an extended triple stimulated parametric down-conversion scheme for quantum optical measurement of sample properties with undetected idler and photons. Noting the real effect of vacuum field indistinguishability on the fringe visibility as well as the role of zero-point field energy in the interferometry, we show that this scheme is an ideal and efficient way to create a coherent state of W-type entangled signal photons. We anticipate that this scheme would be of critical use in further developing quantum optical measurements in spectroscopy and microscopy with undetected photons.

Quantum optical measurement with tripartite entangled photons generated by triple parametric down-conversion.

PubMed

Cho, Minhaeng

2018-05-14

Parametric down-conversion is a second-order nonlinear optical process annihilating a pump photon and creating a pair of photons in the signal and idler modes. Then, by using two parametric down-converters and introducing a path indistinguishability for the two generated idler modes, a quantum coherence between two conjugate signal beams can be induced. Such a double spontaneous or stimulated parametric down-conversion scheme has been used to demonstrate quantum spectroscopy and imaging with undetected idler photons via measuring one-photon interference between their correlated signal beams. Recently, we considered another quantum optical measurement scheme utilizing W-type tripartite entangled signal photons that can be generated by employing three spontaneous parametric down-conversion crystals and by inducing coherences or path-indistinguishabilities between their correlated idler beams and between quantum vacuum fields. Here, we consider an extended triple stimulated parametric down-conversion scheme for quantum optical measurement of sample properties with undetected idler and photons. Noting the real effect of vacuum field indistinguishability on the fringe visibility as well as the role of zero-point field energy in the interferometry, we show that this scheme is an ideal and efficient way to create a coherent state of W-type entangled signal photons. We anticipate that this scheme would be of critical use in further developing quantum optical measurements in spectroscopy and microscopy with undetected photons.

Thermal and electrical transport across a magnetic quantum critical point.

PubMed

Pfau, Heike; Hartmann, Stefanie; Stockert, Ulrike; Sun, Peijie; Lausberg, Stefan; Brando, Manuel; Friedemann, Sven; Krellner, Cornelius; Geibel, Christoph; Wirth, Steffen; Kirchner, Stefan; Abrahams, Elihu; Si, Qimiao; Steglich, Frank

2012-04-25

A quantum critical point (QCP) arises when a continuous transition between competing phases occurs at zero temperature. Collective excitations at magnetic QCPs give rise to metallic properties that strongly deviate from the expectations of Landau's Fermi-liquid description, which is the standard theory of electron correlations in metals. Central to this theory is the notion of quasiparticles, electronic excitations that possess the quantum numbers of the non-interacting electrons. Here we report measurements of thermal and electrical transport across the field-induced magnetic QCP in the heavy-fermion compound YbRh(2)Si(2) (refs 2, 3). We show that the ratio of the thermal to electrical conductivities at the zero-temperature limit obeys the Wiedemann-Franz law for magnetic fields above the critical field at which the QCP is attained. This is also expected for magnetic fields below the critical field, where weak antiferromagnetic order and a Fermi-liquid phase form below 0.07 K (at zero field). At the critical field, however, the low-temperature electrical conductivity exceeds the thermal conductivity by about 10 per cent, suggestive of a non-Fermi-liquid ground state. This apparent violation of the Wiedemann-Franz law provides evidence for an unconventional type of QCP at which the fundamental concept of Landau quasiparticles no longer holds. These results imply that Landau quasiparticles break up, and that the origin of this disintegration is inelastic scattering associated with electronic quantum critical fluctuations--these insights could be relevant to understanding other deviations from Fermi-liquid behaviour frequently observed in various classes of correlated materials.

Field-driven quantum phase transitions in S =1/2 spin chains

NASA Astrophysics Data System (ADS)

Iaizzi, Adam; Damle, Kedar; Sandvik, Anders W.

2017-05-01

We study the magnetization process of a one-dimensional extended Heisenberg model, the J -Q model, as a function of an external magnetic field h . In this model, J represents the traditional antiferromagnetic Heisenberg exchange and Q is the strength of a competing four-spin interaction. Without external field, this system hosts a twofold-degenerate dimerized (valence-bond solid) state above a critical value qc≈0.85 where q ≡Q /J . The dimer order is destroyed and replaced by a partially polarized translationally invariant state at a critical field value. We find magnetization jumps (metamagnetism) between the partially polarized and fully polarized state for q >qmin , where we have calculated qmin=2/9 exactly. For q >qmin , two magnons (flipped spins on a fully polarized background) attract and form a bound state. Quantum Monte Carlo studies confirm that the bound state corresponds to the first step of an instability leading to a finite magnetization jump for q >qmin . Our results show that neither geometric frustration nor spin anisotropy are necessary conditions for metamagnetism. Working in the two-magnon subspace, we also find evidence pointing to the existence of metamagnetism in the unfrustrated J1-J2 chain (J1>0 ,J2<0 ), but only if J2 is spin anisotropic. In addition to the studies at zero temperature, we also investigate quantum-critical scaling near the transition into the fully polarized state for q ≤qmin at T >0 . While the expected "zero-scale-factor" universality is clearly seen for q =0 and q ≪qmin , for q closer to qmin we find that extremely low temperatures are required to observe the asymptotic behavior, due to the influence of the tricritical point at qmin. In the low-energy theory, one can expect the quartic nonlinearity to vanish at qmin and a marginal sixth-order term should govern the scaling, which leads to a crossover at a temperature T*(q ) between logarithmic tricritical scaling and zero-scale-factor universality, with T*(q ) →0 when q →qmin .

Aspects of Geodesical Motion with Fisher-Rao Metric: Classical and Quantum

NASA Astrophysics Data System (ADS)

Ciaglia, Florio M.; Cosmo, Fabio Di; Felice, Domenico; Mancini, Stefano; Marmo, Giuseppe; Pérez-Pardo, Juan M.

The purpose of this paper is to exploit the geometric structure of quantum mechanics and of statistical manifolds to study the qualitative effect that the quantum properties have in the statistical description of a system. We show that the end points of geodesics in the classical setting coincide with the probability distributions that minimise Shannon’s entropy, i.e. with distributions of zero dispersion. In the quantum setting this happens only for particular initial conditions, which in turn correspond to classical submanifolds. This result can be interpreted as a geometric manifestation of the uncertainty principle.

What can we learn from the dynamics of entanglement and quantum discord in the Tavis-Cummings model?

NASA Astrophysics Data System (ADS)

Restrepo, Juliana; Rodriguez, Boris A.

We revisit the problem of the dynamics of quantum correlations in the exact Tavis-Cummings model. We show that many of the dynamical features of quantum discord attributed to dissipation are already present in the exact framework and are due to the well known non-linearities in the model and to the choice of initial conditions. Through a comprehensive analysis, supported by explicit analytical calculations, we find that the dynamics of entanglement and quantum discord are far from being trivial or intuitive. In this context, we find states that are indistinguishable from the point of view of entanglement and distinguishable from the point of view of quantum discord, states where the two quantifiers give opposite information and states where they give roughly the same information about correlations at a certain time. Depending on the initial conditions, this model exhibits a fascinating range of phenomena that can be used for experimental purposes such as: Robust states against change of manifold or dissipation, tunable entanglement states and states with a counterintuitive sudden birth as the number of photons increase. We furthermore propose an experiment called quantum discord gates where discord is zero or non-zero depending on the number of photons. This work was supported by the Vicerrectoria de Investigacion of the Universidad Antonio Narino, Colombia under Project Number 20141031 and by the Departamento Administrativo de Ciencia, Tecnologia e Innovacion (COLCIENCIAS) of Colombia under Grant Number.

Resolving the Schwarzschild singularity in both classic and quantum gravity

NASA Astrophysics Data System (ADS)

Zeng, Ding-fang

2017-04-01

The Schwarzschild singularity's resolution has key values in cracking the key mysteries related with black holes, the origin of their horizon entropy and the information missing puzzle involved in their evaporations. We provide in this work the general dynamic inner metric of collapsing stars with horizons and with non-trivial radial mass distributions. We find that static central singularities are not the final state of the system. Instead, the final state of the system is a periodically zero-cross breathing ball. Through 3+1 decomposed general relativity and its quantum formulation, we establish a functional Schrödinger equation controlling the micro-state of this breathing ball and show that, the system configuration with all the matter concentrating on the central point is not the unique eigen-energy-density solution. Using a Bohr-Sommerfield like "orbital" quantisation assumption, we show that for each black hole of horizon radius rh, there are about e rh2 / ℓpl2 allowable eigen-energy-density profiles. This naturally leads to physic interpretations for the micro-origin of horizon entropy, as well as solutions to the information missing puzzle involved in Hawking radiations.

Carrier diffusion as a measure of carrier/exciton transfer rate in InAs/InGaAsP/InP hybrid quantum dot-quantum well structures emitting at telecom spectral range

NASA Astrophysics Data System (ADS)

Rudno-Rudziński, W.; Biegańska, D.; Misiewicz, J.; Lelarge, F.; Rousseau, B.; Sek, G.

2018-01-01

We investigate the diffusion of photo-generated carriers (excitons) in hybrid two dimensional-zero dimensional tunnel injection structures, based on strongly elongated InAs quantum dots (called quantum dashes, QDashes) of various heights, designed for emission at around 1.5 μm, separated by a 3.5 nm wide barrier from an 8 nm wide In0.64Ga0.36As0.78P0.22 quantum well (QW). By measuring the spectrally filtered real space images of the photoluminescence patterns with high resolution, we probe the spatial extent of the emission from QDashes. Deconvolution with the exciting light spot shape allows us to extract the carrier/exciton diffusion lengths. For the non-resonant excitation case, the diffusion length depends strongly on excitation power, pointing at carrier interactions and phonons as its main driving mechanisms. For the case of excitation resonant with absorption in the adjacent QW, the diffusion length does not depend on excitation power for low excitation levels since the generated carriers do not have sufficient excess kinetic energy. It is also found that the diffusion length depends on the quantum-mechanical coupling strength between QW and QDashes, controlled by changing the dash size. It influences the energy difference between the QDash ground state of the system and the quantum well levels, which affects the tunneling rates. When that QW-QDash level separation decreases, the probability of capturing excitons generated in the QW by QDashes increases, which is reflected by the decreased diffusion length from approx. 5 down to 3 μm.

Self field electromagnetism and quantum phenomena

NASA Astrophysics Data System (ADS)

Schatten, Kenneth H.

1994-07-01

Quantum Electrodynamics (QED) has been extremely successful inits predictive capability for atomic phenomena. Thus the greatest hope for any alternative view is solely to mimic the predictive capability of quantum mechanics (QM), and perhaps its usefulness will lie in gaining a better understanding of microscopic phenomena. Many ?paradoxes? and problematic situations emerge in QED. To combat the QED problems, the field of Stochastics Electrodynamics (SE) emerged, wherein a random ?zero point radiation? is assumed to fill all of space in an attmept to explain quantum phenomena, without some of the paradoxical concerns. SE, however, has greater failings. One is that the electromagnetic field energy must be infinit eto work. We have examined a deterministic side branch of SE, ?self field? electrodynamics, which may overcome the probelms of SE. Self field electrodynamics (SFE) utilizes the chaotic nature of electromagnetic emissions, as charges lose energy near atomic dimensions, to try to understand and mimic quantum phenomena. These fields and charges can ?interact with themselves? in a non-linear fashion, and may thereby explain many quantum phenomena from a semi-classical viewpoint. Referred to as self fields, they have gone by other names in the literature: ?evanesccent radiation?, ?virtual photons?, and ?vacuum fluctuations?. Using self fields, we discuss the uncertainty principles, the Casimir effects, and the black-body radiation spectrum, diffraction and interference effects, Schrodinger's equation, Planck's constant, and the nature of the electron and how they might be understood in the present framework. No new theory could ever replace QED. The self field view (if correct) would, at best, only serve to provide some understanding of the processes by which strange quantum phenomena occur at the atomic level. We discuss possible areas where experiments might be employed to test SFE, and areas where future work may lie.

Quantum fluctuations increase the self-diffusive motion of para-hydrogen in narrow carbon nanotubes.

PubMed

Kowalczyk, Piotr; Gauden, Piotr A; Terzyk, Artur P; Furmaniak, Sylwester

2011-05-28

Quantum fluctuations significantly increase the self-diffusive motion of para-hydrogen adsorbed in narrow carbon nanotubes at 30 K comparing to its classical counterpart. Rigorous Feynman's path integral calculations reveal that self-diffusive motion of para-hydrogen in a narrow (6,6) carbon nanotube at 30 K and pore densities below ∼29 mmol cm(-3) is one order of magnitude faster than the classical counterpart. We find that the zero-point energy and tunneling significantly smoothed out the free energy landscape of para-hydrogen molecules adsorbed in a narrow (6,6) carbon nanotube. This promotes a delocalization of the confined para-hydrogen at 30 K (i.e., population of unclassical paths due to quantum effects). Contrary the self-diffusive motion of classical para-hydrogen molecules in a narrow (6,6) carbon nanotube at 30 K is very slow. This is because classical para-hydrogen molecules undergo highly correlated movement when their collision diameter approached the carbon nanotube size (i.e., anomalous diffusion in quasi-one dimensional pores). On the basis of current results we predict that narrow single-walled carbon nanotubes are promising nanoporous molecular sieves being able to separate para-hydrogen molecules from mixtures of classical particles at cryogenic temperatures. This journal is © the Owner Societies 2011

Giant suppression of phononic heat transport in a quantum magnet BiCu2PO6

NASA Astrophysics Data System (ADS)

Jeon, Byung-Gu; Koteswararao, B.; Park, C. B.; Shu, G. J.; Riggs, S. C.; Moon, E. G.; Chung, S. B.; Chou, F. C.; Kim, Kee Hoon

2016-11-01

Thermal transport of quantum magnets has elucidated the nature of low energy elementary excitations and complex interplay between those excited states via strong scattering of thermal carriers. BiCu2PO6 is a unique frustrated spin-ladder compound exhibiting highly anisotropic spin excitations that contain both itinerant and localized dispersion characters along the b- and a-axes respectively. Here, we investigate thermal conductivity κ of BiCu2PO6 under high magnetic fields (H) of up to 30 tesla. A dip-feature in κ, located at ~15 K at zero-H along all crystallographic directions, moves gradually toward lower temperature (T) with increasing H, thus resulting in giant suppression by a factor of ~30 near the critical magnetic field of Hc ≅ 23.5 tesla. The giant H- and T-dependent suppression of κ can be explained by the combined result of resonant scattering of phononic heat carriers with magnetic energy levels and increased phonon scattering due to enhanced spin fluctuation at Hc, unequivocally revealing the existence of strong spin-phonon coupling. Moreover, we find an experimental indication that the remaining magnetic heat transport along the b-axis becomes almost gapless at the magnetic quantum critical point realized at Hc.

Giant suppression of phononic heat transport in a quantum magnet BiCu2PO6.

PubMed

Jeon, Byung-Gu; Koteswararao, B; Park, C B; Shu, G J; Riggs, S C; Moon, E G; Chung, S B; Chou, F C; Kim, Kee Hoon

2016-11-15

Thermal transport of quantum magnets has elucidated the nature of low energy elementary excitations and complex interplay between those excited states via strong scattering of thermal carriers. BiCu 2 PO 6 is a unique frustrated spin-ladder compound exhibiting highly anisotropic spin excitations that contain both itinerant and localized dispersion characters along the b- and a-axes respectively. Here, we investigate thermal conductivity κ of BiCu 2 PO 6 under high magnetic fields (H) of up to 30 tesla. A dip-feature in κ, located at ~15 K at zero-H along all crystallographic directions, moves gradually toward lower temperature (T) with increasing H, thus resulting in giant suppression by a factor of ~30 near the critical magnetic field of H c  ≅ 23.5 tesla. The giant H- and T-dependent suppression of κ can be explained by the combined result of resonant scattering of phononic heat carriers with magnetic energy levels and increased phonon scattering due to enhanced spin fluctuation at H c , unequivocally revealing the existence of strong spin-phonon coupling. Moreover, we find an experimental indication that the remaining magnetic heat transport along the b-axis becomes almost gapless at the magnetic quantum critical point realized at H c .

Giant suppression of phononic heat transport in a quantum magnet BiCu2PO6

PubMed Central

Jeon, Byung-Gu; Koteswararao, B.; Park, C. B.; Shu, G. J.; Riggs, S. C.; Moon, E. G.; Chung, S. B.; Chou, F. C.; Kim, Kee Hoon

2016-01-01

Thermal transport of quantum magnets has elucidated the nature of low energy elementary excitations and complex interplay between those excited states via strong scattering of thermal carriers. BiCu2PO6 is a unique frustrated spin-ladder compound exhibiting highly anisotropic spin excitations that contain both itinerant and localized dispersion characters along the b- and a-axes respectively. Here, we investigate thermal conductivity κ of BiCu2PO6 under high magnetic fields (H) of up to 30 tesla. A dip-feature in κ, located at ~15 K at zero-H along all crystallographic directions, moves gradually toward lower temperature (T) with increasing H, thus resulting in giant suppression by a factor of ~30 near the critical magnetic field of Hc ≅ 23.5 tesla. The giant H- and T-dependent suppression of κ can be explained by the combined result of resonant scattering of phononic heat carriers with magnetic energy levels and increased phonon scattering due to enhanced spin fluctuation at Hc, unequivocally revealing the existence of strong spin-phonon coupling. Moreover, we find an experimental indication that the remaining magnetic heat transport along the b-axis becomes almost gapless at the magnetic quantum critical point realized at Hc. PMID:27845377

Giant suppression of phononic heat transport in a quantum magnet BiCu 2PO 6

DOE PAGES

Jeon, Byung-Gu; Koteswararao, B.; Park, C. B.; ...

2016-11-15

Thermal transport of quantum magnets has elucidated the nature of low energy elementary excitations and complex interplay between those excited states via strong scattering of thermal carriers. BiCu 2PO 6 is a unique frustrated spin-ladder compound exhibiting highly anisotropic spin excitations that contain both itinerant and localized dispersion characters along the b- and a-axes respectively. Here, we investigate thermal conductivity κ of BiCu 2PO 6 under high magnetic fields (H) of up to 30 tesla. A dip-feature in κ, located at ~15K at zero-H along all crystallographic directions, moves gradually toward lower temperature (T) with increasing H, thus resulting inmore » giant suppression by a factor of ~30 near the critical magnetic field of H c≅23.5 tesla. The giant H- and T-dependent suppression of κ can be explained by the combined result of resonant scattering of phononic heat carriers with magnetic energy levels and increased phonon scattering due to enhanced spin fluctuation at H c, unequivocally revealing the existence of strong spin-phonon coupling. Moreover, we find an experimental indication that the remaining magnetic heat transport along the b-axis becomes almost gapless at the magnetic quantum critical point realized at H c.« less

Ground state transitions in vertically coupled N-layer single electron quantum dots

NASA Astrophysics Data System (ADS)

Xie, Wenfang; Wang, Anmei

2003-12-01

A method is proposed to exactly diagonalize the Hamiltonian of a N-layer quantum dot containing a single electron in each dot in arbitrary magnetic fields. For N=4, the energy spectra of the dot are calculated as a function of the applied magnetic field. We find discontinuous ground-state energy transitions induced by an external magnetic field in the case of strong coupling. However, in the case of weak coupling, such a transition does not occur and the angular momentum remains zero.

Capacitance of carbon-based electrical double-layer capacitors.

PubMed

Ji, Hengxing; Zhao, Xin; Qiao, Zhenhua; Jung, Jeil; Zhu, Yanwu; Lu, Yalin; Zhang, Li Li; MacDonald, Allan H; Ruoff, Rodney S

2014-01-01

Experimental electrical double-layer capacitances of porous carbon electrodes fall below ideal values, thus limiting the practical energy densities of carbon-based electrical double-layer capacitors. Here we investigate the origin of this behaviour by measuring the electrical double-layer capacitance in one to five-layer graphene. We find that the capacitances are suppressed near neutrality, and are anomalously enhanced for thicknesses below a few layers. We attribute the first effect to quantum capacitance effects near the point of zero charge, and the second to correlations between electrons in the graphene sheet and ions in the electrolyte. The large capacitance values imply gravimetric energy storage densities in the single-layer graphene limit that are comparable to those of batteries. We anticipate that these results shed light on developing new theoretical models in understanding the electrical double-layer capacitance of carbon electrodes, and on opening up new strategies for improving the energy density of carbon-based capacitors.

Rotational state modification and fast ortho-para conversion of H2 trapped within the highly anisotropic potential of Pd(210)

NASA Astrophysics Data System (ADS)

Ohno, S.; Ivanov, D.; Ogura, S.; Wilde, M.; Arguelles, E. F.; Diño, W. A.; Kasai, H.; Fukutani, K.

2018-02-01

The rotational state and ortho-para conversion of H2 on a Pd(210) surface is investigated with rotational-state-selective temperature-programmed desorption (RS-TPD) and theoretical calculations. The isotope dependence of TPD shows a higher desorption energy for D2 than that for H2, which is ascribed to the rotational and zero-point vibrational energies. The RS-TPD data show that the desorption energy of H2(J =1 ) (J : rotational quantum number) is higher than that of H2(J =0 ). This is due to the orientationally anisotropic potential confining the adsorbed H2, which is in agreement with theoretical calculations. Furthermore, the H2 desorption intensity ratio in J =1 and J =0 indicates fast ortho-para conversion in the adsorption state, which we estimate to be of the order of 1 s.

Quantum effects in amplitude death of coupled anharmonic self-oscillators

NASA Astrophysics Data System (ADS)

Amitai, Ehud; Koppenhöfer, Martin; Lörch, Niels; Bruder, Christoph

2018-05-01

Coupling two or more self-oscillating systems may stabilize their zero-amplitude rest state, therefore quenching their oscillation. This phenomenon is termed "amplitude death." Well known and studied in classical self-oscillators, amplitude death was only recently investigated in quantum self-oscillators [Ishibashi and Kanamoto, Phys. Rev. E 96, 052210 (2017), 10.1103/PhysRevE.96.052210]. Quantitative differences between the classical and quantum descriptions were found. Here, we demonstrate that for quantum self-oscillators with anharmonicity in their energy spectrum, multiple resonances in the mean phonon number can be observed. This is a result of the discrete energy spectrum of these oscillators, and is not present in the corresponding classical model. Experiments can be realized with current technology and would demonstrate these genuine quantum effects in the amplitude death phenomenon.

Refractive indices measurement of (GaInP)m/(AlInP)n quasi-quanternaries and GaInP/AllnP multiple quantum wells

NASA Astrophysics Data System (ADS)

Kaneko, Yawara; Kishino, Katsumi

1994-08-01

Measurements of the refractive indices of (GaInP)m/(AlInP)n quasi-quaternaries (QQs), GaInP/AlInP multiple quantum wells (MQWs), and (Al(x)Ga(1 - x))(0.5) In(0.5)P quanternaries were made systematically, using the reflectance method, in photon energy ranges nearly as high as up to the band gap. Data was fitted using the modified single effective oscillator (MSEO) method. A single oscillator energy E(sub zero) of 4.17 + 0.49 x(sub eg) and dispersion energy (E(sub d) of 35.79 - 1.16 x(sub eg) was obtained for (GaInP)m/(AlInP)2 QQs, where the equivalent Al composition x(sub eg) is defined by the stacking film thickness ratio x(sub eg) = d(AlInP)/(d(GaInP) + d(AlInP). Agreement of refractive indices obtained for QQs and quaternary compounds with equivalent x(sub eg) has been confirmed. Still, for the GaInP/AlInP MQWs, MSEO fitting was also agreeable, using the same oscillator energy E(sub zero) and dispersion energy E(sub d) of the (GaInP)m/(AlInP)2 QQs with the same thickness ratio, and substituting band gap energy E(sub Gamma) values shifted due to quantum effects.

I-V characterization of a quantum well infrared photodetector with stepped and graded barriers

NASA Astrophysics Data System (ADS)

Nutku, F.; Erol, A.; Gunes, M.; Buklu, L. B.; Ergun, Y.; Arikan, M. C.

2012-09-01

I-V characterization of an n-type quantum well infrared photodetector which consists of stepped and graded barriers has been done under dark at temperatures between 20-300 K. Different current transport mechanisms and transition between them have been observed at temperature around 47 K. Activation energies of the electrons at various bias voltages have been obtained from the temperature dependent I-V measurements. Activation energy at zero bias has been calculated by extrapolating the bias dependence of the activation energies. Ground state energies and barrier heights of the four different quantum wells have been calculated by using an iterative technique, which depends on experimentally obtained activation energy. Ground state energies also have been calculated with transfer matrix technique and compared with iteration results. Incorporating the effect of high electron density induced electron exchange interaction on ground state energies; more consistent results with theoretical transfer matrix calculations have been obtained.

Quantum spin Hall effect and topological phase transition in InN x Bi y Sb1-x-y /InSb quantum wells

NASA Astrophysics Data System (ADS)

Song, Zhigang; Bose, Sumanta; Fan, Weijun; Zhang, Dao Hua; Zhang, Yan Yang; Shen Li, Shu

2017-07-01

Quantum spin Hall (QSH) effect, a fundamentally new quantum state of matter and topological phase transitions are characteristics of a kind of electronic material, popularly referred to as topological insulators (TIs). TIs are similar to ordinary insulator in terms of their bulk bandgap, but have gapless conducting edge-states that are topologically protected. These edge-states are facilitated by the time-reversal symmetry and they are robust against nonmagnetic impurity scattering. Recently, the quest for new materials exhibiting non-trivial topological state of matter has been of great research interest, as TIs find applications in new electronics and spintronics and quantum-computing devices. Here, we propose and demonstrate as a proof-of-concept that QSH effect and topological phase transitions can be realized in {{InN}}x{{Bi}}y{{Sb}}1-x-y/InSb semiconductor quantum wells (QWs). The simultaneous incorporation of nitrogen and bismuth in InSb is instrumental in lowering the bandgap, while inducing opposite kinds of strain to attain a near-lattice-matching conducive for lattice growth. Phase diagram for bandgap shows that as we increase the QW thickness, at a critical thickness, the electronic bandstructure switches from a normal to an inverted type. We confirm that such transition are topological phase transitions between a traditional insulator and a TI exhibiting QSH effect—by demonstrating the topologically protected edge-states using the bandstructure, edge-localized distribution of the wavefunctions and edge-state spin-momentum locking phenomenon, presence of non-zero conductance in spite of the Fermi energy lying in the bandgap window, crossover points of Landau levels in the zero-mode indicating topological band inversion in the absence of any magnetic field and presence of large Rashba spin-splitting, which is essential for spin-manipulation in TIs.

Quantum resonances and regularity islands in quantum maps

PubMed

Sokolov; Zhirov; Alonso; Casati

2000-05-01

We study analytically as well as numerically the dynamics of a quantum map near a quantum resonance of an order q. The map is embedded into a continuous unitary transformation generated by a time-independent quasi-Hamiltonian. Such a Hamiltonian generates at the very point of the resonance a local gauge transformation described by the unitary unimodular group SU(q). The resonant energy growth is attributed to the zero Liouville eigenmodes of the generator in the adjoint representation of the group while the nonzero modes yield saturating with time contribution. In a vicinity of a given resonance, the quasi-Hamiltonian is then found in the form of power expansion with respect to the detuning from the resonance. The problem is related in this way to the motion along a circle in a (q2 - 1)-component inhomogeneous "magnetic" field of a quantum particle with q intrinsic degrees of freedom described by the SU(q) group. This motion is in parallel with the classical phase oscillations near a nonlinear resonance. The most important role is played by the resonances with the orders much smaller than the typical localization length q < l. Such resonances master for exponentially long though finite times the motion in some domains around them. Explicit analytical solution is possible for a few lowest and strongest resonances.

Microscopic description of fission in odd-mass uranium and plutonium nuclei with the Gogny energy density functional

NASA Astrophysics Data System (ADS)

Rodrıguez-Guzmán, R.; Robledo, L. M.

2017-12-01

The parametrization D1M of the Gogny energy density functional is used to study fission in the odd-mass Uranium and Plutonium isotopes with A=233, \\ldots , 249 within the framework of the Hartree-Fock-Bogoliubov (HFB) Equal Filling Approximation (EFA). Ground state quantum numbers and deformations, pairing energies, one-neutron separation energies, barrier heights and fission isomer excitation energies are given. Fission paths, collective masses and zero point rotational and vibrational quantum corrections are used to compute the systematic of the spontaneous fission half-lives t_{SF}, the masses and charges of the fission fragments as well as their intrinsic shapes. Although there exits a strong variance of the predicted fission rates with respect to the details involved in their computation, it is shown that both the specialization energy and the pairing quenching effects, taken into account fully variationally within the HFB-EFA blocking scheme, lead to larger spontaneous fission half-lives in odd-mass U and Pu nuclei as compared with the corresponding even-even neighbors. It is shown that modifications of a few percent in the strengths of the neutron and proton pairing fields can have a significant impact on the collective masses leading to uncertainties of several orders of magnitude in the predicted t_{SF} values. Alpha-decay lifetimes have also been computed using a parametrization of the Viola-Seaborg formula.

Resonant optical spectroscopy and coherent control of C r4 + spin ensembles in SiC and GaN

NASA Astrophysics Data System (ADS)

Koehl, William F.; Diler, Berk; Whiteley, Samuel J.; Bourassa, Alexandre; Son, N. T.; Janzén, Erik; Awschalom, David D.

2017-01-01

Spins bound to point defects are increasingly viewed as an important resource for solid-state implementations of quantum information and spintronic technologies. In particular, there is a growing interest in the identification of new classes of defect spin that can be controlled optically. Here, we demonstrate ensemble optical spin polarization and optically detected magnetic resonance (ODMR) of the S = 1 electronic ground state of chromium (C r4 + ) impurities in silicon carbide (SiC) and gallium nitride (GaN). Spin polarization is made possible by the narrow optical linewidths of these ensembles (<8.5 GHz), which are similar in magnitude to the ground state zero-field spin splitting energies of the ions at liquid helium temperatures. This allows us to optically resolve individual spin sublevels within the ensembles at low magnetic fields using resonant excitation from a cavity-stabilized, narrow-linewidth laser. Additionally, these near-infrared emitters possess exceptionally weak phonon sidebands, ensuring that >73% of the overall optical emission is contained with the defects' zero-phonon lines. These characteristics make this semiconductor-based, transition metal impurity system a promising target for further study in the ongoing effort to integrate optically active quantum states within common optoelectronic materials.

Resonant optical spectroscopy and coherent control of C r 4 + spin ensembles in SiC and GaN

DOE PAGES

Koehl, William F.; Diler, Berk; Whiteley, Samuel J.; ...

2017-01-15

Spins bound to point defects are increasingly viewed as an important resource for solid-state implementations of quantum information technologies. In particular, there is a growing interest in the identification of new classes of defect spin that can be controlled optically. Here we demonstrate ensemble optical spin polarization and optically detected magnetic resonance (ODMR) of the S = 1 electronic ground state of chromium (Cr 4+) impurities in silicon carbide (SiC) and gallium nitride (GaN). Polarization is made possible by the narrow optical linewidths of these ensembles (< 8.5 GHz), which are similar in magnitude to the ground state zero-field spinmore » splitting energies of the ions at liquid helium temperatures. We therefore are able to optically resolve individual spin sublevels within the ensembles at low magnetic fields using resonant excitation from a cavity-stabilized, narrow-linewidth laser. Additionally, these near-infrared emitters possess exceptionally weak phonon sidebands, ensuring that > 73% of the overall optical emission is contained with the defects’ zero-phonon lines. Lastly, these characteristics make this semiconductor-based, transition metal impurity system a promising target for further study in the ongoing effort to integrate optically active quantum states within common optoelectronic materials.« less

Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity

NASA Astrophysics Data System (ADS)

Huang, Bing; von Lilienfeld, O. Anatole

2016-10-01

The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Inspired by the postulates of quantum mechanics, we introduce a hierarchy of representations which meet uniqueness and target similarity criteria. To systematically control target similarity, we simply rely on interatomic many body expansions, as implemented in universal force-fields, including Bonding, Angular (BA), and higher order terms. Addition of higher order contributions systematically increases similarity to the true potential energy and predictive accuracy of the resulting ML models. We report numerical evidence for the performance of BAML models trained on molecular properties pre-calculated at electron-correlated and density functional theory level of theory for thousands of small organic molecules. Properties studied include enthalpies and free energies of atomization, heat capacity, zero-point vibrational energies, dipole-moment, polarizability, HOMO/LUMO energies and gap, ionization potential, electron affinity, and electronic excitations. After training, BAML predicts energies or electronic properties of out-of-sample molecules with unprecedented accuracy and speed.

Quantum oscillations in the heavy-fermion compound YbPtBi

DOE PAGES

Mun, E.; Bud'ko, S. L.; Lee, Y.; ...

2015-08-01

We present quantum oscillations observed in the heavy-fermion compound YbPtBi in magnetic fields far beyond its field-tuned, quantum critical point. Quantum oscillations are observed in magnetic fields as low as 60 kOe at 60 mK and up to temperatures as high as 3 K, which confirms the very high quality of the samples as well as the small effective mass of the conduction carriers far from the quantum critical point. Although the electronic specific heat coefficient of YbPtBi reaches ~7.4 J/molK 2 in zero field, which is one of the highest effective mass values among heavy-fermion systems, we suppress itmore » quickly by an applied magnetic field. The quantum oscillations were used to extract the quasiparticle effective masses of the order of the bare electron mass, which is consistent with the behavior observed in specific heat measurements. Furthermore, such small effective masses at high fields can be understood by considering the suppression of Kondo screening.« less

Bosonic anomalies, induced fractional quantum numbers, and degenerate zero modes: The anomalous edge physics of symmetry-protected topological states

NASA Astrophysics Data System (ADS)

Wang, Juven C.; Santos, Luiz H.; Wen, Xiao-Gang

2015-05-01

The boundary of symmetry-protected topological states (SPTs) can harbor new quantum anomaly phenomena. In this work, we characterize the bosonic anomalies introduced by the 1+1D non-onsite-symmetric gapless edge modes of (2+1)D bulk bosonic SPTs with a generic finite Abelian group symmetry (isomorphic to G =∏iZNi=ZN1×ZN2×ZN3×⋯ ). We demonstrate that some classes of SPTs (termed "Type II") trap fractional quantum numbers (such as fractional ZN charges) at the 0D kink of the symmetry-breaking domain walls, while some classes of SPTs (termed "Type III") have degenerate zero energy modes (carrying the projective representation protected by the unbroken part of the symmetry), either near the 0D kink of a symmetry-breaking domain wall, or on a symmetry-preserving 1D system dimensionally reduced from a thin 2D tube with a monodromy defect 1D line embedded. More generally, the energy spectrum and conformal dimensions of gapless edge modes under an external gauge flux insertion (or twisted by a branch cut, i.e., a monodromy defect line) through the 1D ring can distinguish many SPT classes. We provide a manifest correspondence from the physical phenomena, the induced fractional quantum number, and the zero energy mode degeneracy to the mathematical concept of cocycles that appears in the group cohomology classification of SPTs, thus achieving a concrete physical materialization of the cocycles. The aforementioned edge properties are formulated in terms of a long wavelength continuum field theory involving scalar chiral bosons, as well as in terms of matrix product operators and discrete quantum lattice models. Our lattice approach yields a regularization with anomalous non-onsite symmetry for the field theory description. We also formulate some bosonic anomalies in terms of the Goldstone-Wilczek formula.

Magneto-acoustic study near the quantum critical point of the frustrated quantum antiferromagnet Cs{sub 2}CuCl{sub 4}

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

Cong, P. T., E-mail: t.pham@hzdr.de; Physics Institute, Goethe University Frankfurt, D-60438 Frankfurt am Main; Postulka, L.

2016-10-14

Magneto-acoustic investigations of the frustrated triangular-lattice antiferromagnet Cs{sub 2}CuCl{sub 4} were performed for the longitudinal modes c{sub 11} and c{sub 33} in magnetic fields along the a-axis. The temperature dependence of the sound velocity at zero field shows a mild softening at low temperature and displays a small kink-like anomaly at T{sub N}. Isothermal measurements at T < T{sub N} of the sound attenuation α reveal two closely spaced features of different characters on approaching the material's quantum-critical point (QCP) at B{sub s} ≈ 8.5 T for B || a. The peak at slightly lower fields remains sharp down to the lowest temperaturemore » and can be attributed to the ordering temperature T{sub N}(B). The second anomaly, which is rounded and which becomes reduced in size upon cooling, is assigned to the material's spin-liquid properties preceding the long-range antiferromagnetic ordering with decreasing temperature. These two features merge upon cooling suggesting a coincidence at the QCP. The elastic constant at lowest temperatures of our experiment at 32 mK can be well described by a Landau free energy model with a very small magnetoelastic coupling constant G/k{sub B} ≈ 2.8 K. The applicability of this classical model indicates the existence of a small gap in the magnetic excitation spectrum which drives the system away from quantum criticality.« less

Thermal Entanglement in XXZ Heisenberg Model for Coupled Spin-Half and Spin-One Triangular Cell

NASA Astrophysics Data System (ADS)

Najarbashi, Ghader; Balazadeh, Leila; Tavana, Ali

2018-01-01

In this paper, we investigate the thermal entanglement of two-spin subsystems in an ensemble of coupled spin-half and spin-one triangular cells, (1/2, 1/2, 1/2), (1/2, 1, 1/2), (1, 1/2, 1) and (1, 1, 1) with the XXZ anisotropic Heisenberg model subjected to an external homogeneous magnetic field. We adopt the generalized concurrence as the measure of entanglement which is a good indicator of the thermal entanglement and the critical points in the mixed higher dimensional spin systems. We observe that in the near vicinity of the absolute zero, the concurrence measure is symmetric with respect to zero magnetic field and changes abruptly from a non-null to null value for a critical magnetic field that can be signature of a quantum phase transition at finite temperature. The analysis of concurrence versus temperature shows that there exists a critical temperature, that depends on the type of the interaction, i.e. ferromagnetic or antiferromagnetic, the anisotropy parameter and the strength of the magnetic field. Results show that the pairwise thermal entanglement depends on the third spin which affects the maximum value of the concurrence at absolute zero and at quantum critical points.

A generalized any particle propagator theory: Assessment of nuclear quantum effects on electron propagator calculations

NASA Astrophysics Data System (ADS)

Romero, Jonathan; Posada, Edwin; Flores-Moreno, Roberto; Reyes, Andrés

2012-08-01

In this work we propose an extended propagator theory for electrons and other types of quantum particles. This new approach has been implemented in the LOWDIN package and applied to sample calculations of atomic and small molecular systems to determine its accuracy and performance. As a first application of the method we have studied the nuclear quantum effects on electron ionization energies. We have observed that ionization energies of atoms are similar to those obtained with the electron propagator approach. However, for molecular systems containing hydrogen atoms there are improvements in the quality of the results with the inclusion of nuclear quantum effects. An energy term analysis has allowed us to conclude that nuclear quantum effects are important for zero order energies whereas propagator results correct the electron and electron-nuclear correlation terms. Results presented for a series of n-alkanes have revealed the potential of this method for the accurate calculation of ionization energies of a wide variety of molecular systems containing hydrogen nuclei. The proposed methodology will also be applicable to exotic molecular systems containing positrons or muons.

Composition induced metal-insulator quantum phase transition in the Heusler type Fe2VAl.

PubMed

Naka, Takashi; Nikitin, Artem M; Pan, Yu; de Visser, Anne; Nakane, Takayuki; Ishikawa, Fumihiro; Yamada, Yuh; Imai, Motoharu; Matsushita, Akiyuki

2016-07-20

We report the magnetism and transport properties of the Heusler compound Fe2+x V1-x Al at  -0.10  ⩽  x  ⩽  0.20 under pressure and a magnetic field. A metal-insulator quantum phase transition occurred at x  ≈  -0.05. Application of pressure or a magnetic field facilitated the emergence of finite zero-temperature conductivity σ 0 around the critical point, which scaled approximately according to the power law (P  -  P c ) (γ) . At x  ⩽  -0.05, a localized paramagnetic spin appeared, whereas above the ferromagnetic quantum critical point at x  ≈  0.05, itinerant ferromagnetism was established. At the quantum critical points at x  =  -0.05 and 0.05, the resistivity and specific heat exhibited singularities characteristic of a Griffiths phase appearing as an inhomogeneous electronic state.

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

Torcellini, Paul A.; Bonnema, Eric; Goldwasser, David

Building energy consumption can only be measured at the site or at the point of utility interconnection with a building. Often, to evaluate the total energy impact, this site-based energy consumption is translated into source energy, that is, the energy at the point of fuel extraction. Consistent with this approach, the U.S. Department of Energy's (DOE) definition of zero energy buildings uses source energy as the metric to account for energy losses from the extraction, transformation, and delivery of energy. Other organizations, as well, use source energy to characterize the energy impacts. Four methods of making the conversion from sitemore » energy to source energy were investigated in the context of the DOE definition of zero energy buildings. These methods were evaluated based on three guiding principles--improve energy efficiency, reduce and stabilize power demand, and use power from nonrenewable energy sources as efficiently as possible. This study examines relative trends between strategies as they are implemented on very low-energy buildings to achieve zero energy. A typical office building was modeled and variations to this model performed. The photovoltaic output that was required to create a zero energy building was calculated. Trends were examined with these variations to study the impacts of the calculation method on the building's ability to achieve zero energy status. The paper will highlight the different methods and give conclusions on the advantages and disadvantages of the methods studied.« less

Modified Dispersion Relations: from Black-Hole Entropy to the Cosmological Constant

NASA Astrophysics Data System (ADS)

Garattini, Remo

2012-07-01

Quantum Field Theory is plagued by divergences in the attempt to calculate physical quantities. Standard techniques of regularization and renormalization are used to keep under control such a problem. In this paper we would like to use a different scheme based on Modified Dispersion Relations (MDR) to remove infinities appearing in one loop approximation in contrast to what happens in conventional approaches. In particular, we apply the MDR regularization to the computation of the entropy of a Schwarzschild black hole from one side and the Zero Point Energy (ZPE) of the graviton from the other side. The graviton ZPE is connected to the cosmological constant by means of of the Wheeler-DeWitt equation.

A path integral approach to the full Dicke model with dipole-dipole interaction

NASA Astrophysics Data System (ADS)

Aparicio Alcalde, M.; Stephany, J.; Svaiter, N. F.

2011-12-01

We consider the full Dicke spin-boson model composed by a single bosonic mode and an ensemble of N identical two-level atoms with different couplings for the resonant and anti-resonant interaction terms, and incorporate a dipole-dipole interaction between the atoms. Assuming that the system is in thermal equilibrium with a reservoir at temperature β-1, we compute the free energy in the thermodynamic limit N → ∞ in the saddle-point approximation to the path integral and determine the critical temperature for the super-radiant phase transition. In the zero temperature limit, we recover the critical coupling of the quantum phase transition, presented in the literature.

Itinerant ferromagnetism in ultracold Fermi gases

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

Heiselberg, H.

2011-05-15

Itinerant ferromagnetism in cold Fermi gases with repulsive interactions is studied applying the Jastrow-Slater approximation generalized to finite polarization and temperature. For two components at zero temperature, a second-order transition is found at ak{sub F}{approx_equal}0.90 compatible with results of quantum-Monte-Carlo (QMC) calculations. Thermodynamic functions and observables, such as the compressibility and spin susceptibility and the resulting fluctuations in number and spin, are calculated. For trapped gases, the resulting cloud radii and kinetic energies are calculated and compared to recent experiments. Spin-polarized systems are recommended for effective separation of large ferromagnetic domains. Collective modes are predicted and tricritical points are calculatedmore » for multicomponent systems.« less

A superparticle on the super Riemann surface

NASA Astrophysics Data System (ADS)

Matsumoto, Shuji; Uehara, Shozo; Yasui, Yukinori

1990-02-01

The free motion of a nonrelativistic superparticle on the super Riemann surface (SRS) of genus h≥2 is investigated. Geodesics or classical paths are given explicitly on the super Poincaré upper half-plane SH, a universal covering space of the SRS, and the paths with some suitable initial conditions yield periodic orbits on the SRS. The periodic orbits are unstable and the system is chaotic. Quantum mechanics is solved on the universal covering space SH and the heat kernel is given on the SRS. This leads to a superanalog of the Selberg trace formula. The Selberg super zeta function is introduced whose zero points and poles determine the energy spectrum on the SRS.

On the Magnitude of the Nonadiabatic Error for Highly Coupled Radicals

NASA Astrophysics Data System (ADS)

Stanton, J. F.

2009-06-01

A review is given of recent advances in the construction of (quasi)diabatic model Hamiltonians and their application to analyzing the spectroscopy of molecules with strong vibronic coupling. A numerical application to the vibronic levels of the BNB radical below 0.6 eV is presented, together with corresponding adiabatic (quantum chemistry) calculations. The agreement with the experimental levels is nearly quantitative with the model Hamiltonian, attesting to the power of the approach. On the contrary, it is also revealed that the magnitude of the nonadiabatic contributions to the zero-point energy and the lowest fundamental frequency of the coupling mode are considerably larger than expected, at least by your narrator.

Sinc-interpolants in the energy plane for regular solution, Jost function, and its zeros of quantum scattering

NASA Astrophysics Data System (ADS)

Annaby, M. H.; Asharabi, R. M.

2018-01-01

In a remarkable note of Chadan [Il Nuovo Cimento 39, 697-703 (1965)], the author expanded both the regular wave function and the Jost function of the quantum scattering problem using an interpolation theorem of Valiron [Bull. Sci. Math. 49, 181-192 (1925)]. These expansions have a very slow rate of convergence, and applying them to compute the zeros of the Jost function, which lead to the important bound states, gives poor convergence rates. It is our objective in this paper to introduce several efficient interpolation techniques to compute the regular wave solution as well as the Jost function and its zeros approximately. This work continues and improves the results of Chadan and other related studies remarkably. Several worked examples are given with illustrations and comparisons with existing methods.

On energetic prerequisites of attracting electrons

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

Sundholm, Dage

The internal reorganization energy and the zero-point vibrational energy (ZPE) of fractionally charged molecules embedded in molecular materials are discussed. The theory for isolated open quantum systems is taken as the starting point. It is shown that for isolated molecules the internal reorganization-energy function and its slope, i.e., the chemical potential of an open molecular system are monotonically decreasing functions with respect to increasing amount of negative excess charge (q) in the range of q = [0, 1]. Calculations of the ZPE for fractionally charged molecules show that the ZPE may have a minimum for fractional occupation. The calculations showmore » that the internal reorganization energy and changes in the ZPE are of the same order of magnitude with different behavior as a function of the excess charge. The sum of the contributions might favor molecules with fractional occupation of the molecular units and partial delocalization of the excess electrons in solid-state materials also when considering Coulomb repulsion between the excess electrons. The fractional electrons are then coherently distributed on many molecules of the solid-state material forming a condensate of attracting electrons, which is crucial for the superconducting state.« less

Majorana Zero-Energy Mode and Fractal Structure in Fibonacci-Kitaev Chain

NASA Astrophysics Data System (ADS)

Ghadimi, Rasoul; Sugimoto, Takanori; Tohyama, Takami

2017-11-01

We theoretically study a Kitaev chain with a quasiperiodic potential, where the quasiperiodicity is introduced by a Fibonacci sequence. Based on an analysis of the Majorana zero-energy mode, we find the critical p-wave superconducting pairing potential separating a topological phase and a non-topological phase. The topological phase diagram with respect to Fibonacci potentials follow a self-similar fractal structure characterized by the box-counting dimension, which is an example of the interplay of fractal and topology like the Hofstadter's butterfly in quantum Hall insulators.

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

PubMed

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

2014-10-14

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

Primary quantum yields of NO2 photodissociation

NASA Technical Reports Server (NTRS)

Gardner, Edward P.; Sperry, Paul D.; Calvert, Jack G.

1987-01-01

The quantum yields of formation of NO, O2, and NO2 loss are measured for NO2 vapor at low pressures (0.13-0.30 torr) irradiated at 334-405 nm wavelengths and temperature in the range 273-370 K in order to study the primary quantum efficiencies of NO2 photodecomposition. The temperature and wavelength dependences of the primary quantum efficiencies are examined. It is observed that the primary quantum efficiencies increase rapidly from near zero at 424 nm to near unity for excitation at wavelengths less than 394 nm. The theory of Pitts et al. (1964) that the energy deficiency for photodissociation of NO2 excited at wavelengths greater than 397.9 nm is due to the rotational and vibrational energy of the NO2 molecules is confirmed by the data. Values for the primary quantum yields of NO2 photodecomposition as a function of wavelength are presented.

Clock-Work Trade-Off Relation for Coherence in Quantum Thermodynamics

NASA Astrophysics Data System (ADS)

Kwon, Hyukjoon; Jeong, Hyunseok; Jennings, David; Yadin, Benjamin; Kim, M. S.

2018-04-01

In thermodynamics, quantum coherences—superpositions between energy eigenstates—behave in distinctly nonclassical ways. Here we describe how thermodynamic coherence splits into two kinds—"internal" coherence that admits an energetic value in terms of thermodynamic work, and "external" coherence that does not have energetic value, but instead corresponds to the functioning of the system as a quantum clock. For the latter form of coherence, we provide dynamical constraints that relate to quantum metrology and macroscopicity, while for the former, we show that quantum states exist that have finite internal coherence yet with zero deterministic work value. Finally, under minimal thermodynamic assumptions, we establish a clock-work trade-off relation between these two types of coherences. This can be viewed as a form of time-energy conjugate relation within quantum thermodynamics that bounds the total maximum of clock and work resources for a given system.

Dynamical singularities of glassy systems in a quantum quench.

PubMed

Obuchi, Tomoyuki; Takahashi, Kazutaka

2012-11-01

We present a prototype of behavior of glassy systems driven by quantum dynamics in a quenching protocol by analyzing the random energy model in a transverse field. We calculate several types of dynamical quantum amplitude and find a freezing transition at some critical time. The behavior is understood by the partition-function zeros in the complex temperature plane. We discuss the properties of the freezing phase as a dynamical chaotic phase, which are contrasted to those of the spin-glass phase in the static system.

Entanglement entropy of highly degenerate States and fractal dimensions.

PubMed

Castro-Alvaredo, Olalla A; Doyon, Benjamin

2012-03-23

We consider the bipartite entanglement entropy of ground states of extended quantum systems with a large degeneracy. Often, as when there is a spontaneously broken global Lie group symmetry, basis elements of the lowest-energy space form a natural geometrical structure. For instance, the spins of a spin-1/2 representation, pointing in various directions, form a sphere. We show that for subsystems with a large number m of local degrees of freedom, the entanglement entropy diverges as d/2 logm, where d is the fractal dimension of the subset of basis elements with nonzero coefficients. We interpret this result by seeing d as the (not necessarily integer) number of zero-energy Goldstone bosons describing the ground state. We suggest that this result holds quite generally for largely degenerate ground states, with potential applications to spin glasses and quenched disorder.

Accurate Determination of Tunneling-Affected Rate Coefficients: Theory Assessing Experiment.

PubMed

Zuo, Junxiang; Xie, Changjian; Guo, Hua; Xie, Daiqian

2017-07-20

The thermal rate coefficients of a prototypical bimolecular reaction are determined on an accurate ab initio potential energy surface (PES) using ring polymer molecular dynamics (RPMD). It is shown that quantum effects such as tunneling and zero-point energy (ZPE) are of critical importance for the HCl + OH reaction at low temperatures, while the heavier deuterium substitution renders tunneling less facile in the DCl + OH reaction. The calculated RPMD rate coefficients are in excellent agreement with experimental data for the HCl + OH reaction in the entire temperature range of 200-1000 K, confirming the accuracy of the PES. On the other hand, the RPMD rate coefficients for the DCl + OH reaction agree with some, but not all, experimental values. The self-consistency of the theoretical results thus allows a quality assessment of the experimental data.

Proposal to probe quantum nonlocality of Majorana fermions in tunneling experiments

NASA Astrophysics Data System (ADS)

Sau, Jay D.; Swingle, Brian; Tewari, Sumanta

2015-07-01

Topological Majorana fermion (MF) quasiparticles have been recently suggested to exist in semiconductor quantum wires with proximity induced superconductivity and a Zeeman field. Although the experimentally observed zero bias tunneling peak and a fractional ac-Josephson effect can be taken as necessary signatures of MFs, neither of them constitutes a sufficient "smoking gun" experiment. Since one pair of Majorana fermions share a single conventional fermionic degree of freedom, MFs are in a sense fractionalized excitations. Based on this fractionalization we propose a tunneling experiment that furnishes a nearly unique signature of end state MFs in semiconductor quantum wires. In particular, we show that a "teleportation"-like experiment is not enough to distinguish MFs from pairs of MFs, which are equivalent to conventional zero energy states, but our proposed tunneling experiment, in principle, can make this distinction.

Correlation and nonlocality measures as indicators of quantum phase transitions in several critical systems

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

Altintas, Ferdi, E-mail: ferdialtintas@ibu.edu.tr; Eryigit, Resul, E-mail: resul@ibu.edu.tr

2012-12-15

We have investigated the quantum phase transitions in the ground states of several critical systems, including transverse field Ising and XY models as well as XY with multiple spin interactions, XXZ and the collective system Lipkin-Meshkov-Glick models, by using different quantumness measures, such as entanglement of formation, quantum discord, as well as its classical counterpart, measurement-induced disturbance and the Clauser-Horne-Shimony-Holt-Bell function. Measurement-induced disturbance is found to detect the first and second order phase transitions present in these critical systems, while, surprisingly, it is found to fail to signal the infinite-order phase transition present in the XXZ model. Remarkably, the Clauser-Horne-Shimony-Holt-Bellmore » function is found to detect all the phase transitions, even when quantum and classical correlations are zero for the relevant ground state. - Highlights: Black-Right-Pointing-Pointer The ability of correlation measures to detect quantum phase transitions has been studied. Black-Right-Pointing-Pointer Measurement induced disturbance fails to detect the infinite order phase transition. Black-Right-Pointing-Pointer CHSH-Bell function detects all phase transitions even when the bipartite density matrix is uncorrelated.« less

Surface and 3D Quantum Hall Effects from Engineering of Exceptional Points in Nodal-Line Semimetals

NASA Astrophysics Data System (ADS)

Molina, Rafael A.; González, José

2018-04-01

We show that, under a strong magnetic field, a 3D nodal-line semimetal is driven into a topological insulating phase in which the electronic transport takes place at the surface of the material. When the magnetic field is perpendicular to the nodal ring, the surface states of the semimetal are transmuted into Landau states which correspond to exceptional points, i.e., branch points in the spectrum of a non-Hermitian Hamiltonian which arise upon the extension to complex values of the momentum. The complex structure of the spectrum then allows us to express the number of zero-energy flat bands in terms of a new topological invariant counting the number of exceptional points. When the magnetic field is parallel to the nodal ring, we find that the bulk states are built from the pairing of surfacelike evanescent waves, giving rise to a 3D quantum Hall effect with a flat level of Landau states residing in parallel 2D slices of the 3D material. The Hall conductance is quantized in either case in units of e2/h , leading in the 3D Hall effect to a number of channels growing linearly with the section of the surface and opening the possibility to observe a macroscopic chiral current at the surface of the material.

A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solution based upon a mixed quantum-classical approximation. II. Proton transfer reaction in non-polar solvent

NASA Astrophysics Data System (ADS)

Kojima, H.; Yamada, A.; Okazaki, S.

2015-05-01

The intramolecular proton transfer reaction of malonaldehyde in neon solvent has been investigated by mixed quantum-classical molecular dynamics (QCMD) calculations and fully classical molecular dynamics (FCMD) calculations. Comparing these calculated results with those for malonaldehyde in water reported in Part I [A. Yamada, H. Kojima, and S. Okazaki, J. Chem. Phys. 141, 084509 (2014)], the solvent dependence of the reaction rate, the reaction mechanism involved, and the quantum effect therein have been investigated. With FCMD, the reaction rate in weakly interacting neon is lower than that in strongly interacting water. However, with QCMD, the order of the reaction rates is reversed. To investigate the mechanisms in detail, the reactions were categorized into three mechanisms: tunneling, thermal activation, and barrier vanishing. Then, the quantum and solvent effects were analyzed from the viewpoint of the reaction mechanism focusing on the shape of potential energy curve and its fluctuations. The higher reaction rate that was found for neon in QCMD compared with that found for water solvent arises from the tunneling reactions because of the nearly symmetric double-well shape of the potential curve in neon. The thermal activation and barrier vanishing reactions were also accelerated by the zero-point energy. The number of reactions based on these two mechanisms in water was greater than that in neon in both QCMD and FCMD because these reactions are dominated by the strength of solute-solvent interactions.

Uncertainty relations, zero point energy and the linear canonical group

NASA Technical Reports Server (NTRS)

Sudarshan, E. C. G.

1993-01-01

The close relationship between the zero point energy, the uncertainty relations, coherent states, squeezed states, and correlated states for one mode is investigated. This group-theoretic perspective enables the parametrization and identification of their multimode generalization. In particular the generalized Schroedinger-Robertson uncertainty relations are analyzed. An elementary method of determining the canonical structure of the generalized correlated states is presented.

Interacting lattice systems with quantum dissipation: A quantum Monte Carlo study

NASA Astrophysics Data System (ADS)

Yan, Zheng; Pollet, Lode; Lou, Jie; Wang, Xiaoqun; Chen, Yan; Cai, Zi

2018-01-01

Quantum dissipation arises when a large system can be split in a quantum system and an environment to which the energy of the former flows. Understanding the effect of dissipation on quantum many-body systems is of particular importance due to its potential relationship with quantum information. We propose a conceptually simple approach to introduce dissipation into interacting quantum systems in a thermodynamical context, in which every site of a one-dimensional (1D) lattice is coupled off-diagonally to its own bath. The interplay between quantum dissipation and interactions gives rise to counterintuitive interpretations such as a compressible zero-temperature state with spontaneous discrete symmetry breaking and a thermal phase transition in a 1D dissipative quantum many-body system as revealed by quantum Monte Carlo path-integral simulations.

Rotating Casimir systems: Magnetic-field-enhanced perpetual motion, possible realization in doped nanotubes, and laws of thermodynamics

NASA Astrophysics Data System (ADS)

Chernodub, M. N.

2013-01-01

Recently, we have demonstrated that for a certain class of Casimir-type systems (“devices”) the energy of zero-point vacuum fluctuations reaches its global minimum when the device rotates about a certain axis rather than remains static. This rotational vacuum effect may lead to the emergence of permanently rotating objects provided the negative rotational energy of zero-point fluctuations cancels the positive rotational energy of the device itself. In this paper, we show that for massless electrically charged particles the rotational vacuum effect should be drastically (astronomically) enhanced in the presence of a magnetic field. As an illustration, we show that in a background of experimentally available magnetic fields the zero-point energy of massless excitations in rotating torus-shaped doped carbon nanotubes may indeed overwhelm the classical energy of rotation for certain angular frequencies so that the permanently rotating state is energetically favored. The suggested “zero-point-driven” devices—which have no internally moving parts—correspond to a perpetuum mobile of a new, fourth kind: They do not produce any work despite the fact that their equilibrium (ground) state corresponds to a permanent rotation even in the presence of an external environment. We show that our proposal is consistent with the laws of thermodynamics.

Perfect Circular Dichroism in the Haldane Model

NASA Astrophysics Data System (ADS)

Ghalamkari, Kazu; Tatsumi, Yuki; Saito, Riichiro

2018-06-01

We theoretically show that perfect circular dichroism (CD) occurs in the Haldane model in which the two-dimensional (2D) material absorbs only either left-handed or right-handed circularly polarized light. Perfect CD occurs in the phase diagram of the Haldane model when the zero-field quantum Hall conductivity has a nonzero value. The coincidence of the occurrence of perfect CD and zero-field quantum Hall effect is attributed to the fact that the effect of broken time-reversal symmetry is larger than the effect of broken inversion symmetry. On the other hand, valley polarization and perfect CD occur exclusively in the phase diagram. Further, for the four regions of the phase diagram, pseudospin polarization occurs at the K and K' points in the hexagonal Brillouin zone with either the same sign or opposite sign for the K and K' points and for the valence and conduction bands. This theoretical prediction may have an impact on search for a new optical device that selects circularly polarized light controlled by the electric field.

Zero-point fluctuations in naphthalene and their effect on charge transport parameters.

PubMed

Kwiatkowski, Joe J; Frost, Jarvist M; Kirkpatrick, James; Nelson, Jenny

2008-09-25

We calculate the effect of vibronic coupling on the charge transport parameters in crystalline naphthalene, between 0 and 400 K. We find that nuclear fluctuations can cause large changes in both the energy of a charge on a molecule and on the electronic coupling between molecules. As a result, nuclear fluctuations cause wide distributions of both energies and couplings. We show that these distributions have a small temperature dependence and that, even at high temperatures, vibronic coupling is dominated by the effect of zero-point fluctuations. Because of the importance of zero-point fluctuations, we find that the distributions of energies and couplings have substantial width, even at 0 K. Furthermore, vibronic coupling with high energy modes may be significant, even though these modes are never thermally activated. Our results have implications for the temperature dependence of charge mobilities in organic semiconductors.

On the contribution of intramolecular zero point energy to the equation of state of solid H2

NASA Technical Reports Server (NTRS)

Chandrasekharan, V.; Etters, R. D.

1978-01-01

Experimental evidence shows that the internal zero-point energy of the H2 molecule exhibits a relatively strong pressure dependence in the solid as well as changing considerably upon condensation. It is shown that these effects contribute about 6% to the total sublimation energy and to the pressure in the solid state. Methods to modify the ab initio isolated pair potential to account for these environmental effects are discussed.

High-temperature fusion of a multielectron leviton

NASA Astrophysics Data System (ADS)

Moskalets, Michael

2018-04-01

The state of electrons injected onto the surface of the Fermi sea depends on temperature. The state is pure at zero temperature and is mixed at finite temperature. In the case of a single-electron injection, such a transformation can be detected as a decrease in shot noise with increasing temperature. In the case of a multielectron injection, the situation is subtler. The mixedness helps the development of quantum-mechanical exchange correlations between injected electrons, even if such correlations are absent at zero temperature. These correlations enhance the shot noise, which in part counteracts the reduction of noise with temperature. Moreover, at sufficiently high temperatures, the correlation contribution to noise predominates over the contribution of individual particles. As a result, in the system of N electrons, the apparent charge (which is revealed via the shot noise) is changed from e at zero temperature to N e at high temperatures. It looks like the exchange correlations glue electrons into one particle of total charge and energy. This point of view is supported by both charge noise and heat noise. Interestingly, in the macroscopic limit, N →∞ , the correlation contribution completely suppresses the effect of temperature on noise.

Quantum phase transition in strongly correlated many-body system

NASA Astrophysics Data System (ADS)

You, Wenlong

The past decade has seen a substantial rejuvenation of interest in the study of quantum phase transitions (QPTs), driven by experimental advance on the cuprate superconductors, the heavy fermion materials, organic conductors, Quantum Hall effect, Fe-As based superconductors and other related compounds. It is clear that strong electronic interactions play a crucial role in the systems of current interest, and simple paradigms for the behavior of such systems near quantum critical points remain unclear. Furthermore, the rapid progress in Feshbach resonance and optical lattice provides a flexible platform to study QPT. Quantum Phase Transition (QPT) describes the non-analytic behaviors of the ground-state properties in a many-body system by varying a physical parameter at absolute zero temperature - such as magnetic field or pressure, driven by quantum fluctuations. Such quantum phase transitions can be first-order phase transition or continuous. The phase transition is usually accompanied by a qualitative change in the nature of the correlations in the ground state, and describing this change shall clearly be one of our major interests. We address this issue from three prospects in a few strong correlated many-body systems in this thesis, i.e., identifying the ordered phases, studying the properties of different phases, characterizing the QPT points. In chapter 1, we give an introduction to QPT, and take one-dimensional XXZ model as an example to illustrate the QPT therein. Through this simple example, we would show that when the tunable parameter is varied, the system evolves into different phases, across two quantum QPT points. The distinct phases exhibit very different behaviors. Also a schematic phase diagram is appended. In chapter 2, we are engaged in research on ordered phases. Originating in the work of Landau and Ginzburg on second-order phase transition, the spontaneous symmetry breaking induces nonzero expectation of field operator, e.g., magnetization M in the Ising model, and then we say long range order (LRO) exists in the system. LRO plays a key role in determining the ordered-disorder transition. Thereby, we investigate two-dimensional 120° orbital-only model to present how to extract the information of LRO in a pedagogical manner, by applying the reflection positivity method introduced by Dyson, Lieb, and Simon. We rigorously establish the existence of an anti-ferromagnetic like transverse orbital long-range order in the so called two-dimensional 120° model at zero temperature. Next we consider possible pairings in the family of FeAs-based ReO1--xFxFeAs (Re=La, Nd, Ce, Pr, etc.) high-temperature superconductors. We build some identities based on a two-orbital model, and obtained some constraints on a few possible pairings. We also establish the sufficient conditions for the coexistence of two superconducting orders, and we propose the most favorable pairings around half filling according to physical consideration. In chapter 3, we present a quantum solvation process with solvent of fermion character based on the one-dimensional asymmetric t-J-Jz model. The model is experimental realizable in optical lattices and exhibits rich physics. In this work, we show that there exist two types of phase separations, one is driven by potential energy while the other by kinetic energy. In between, solvation process occurs. Analytically, we are able to obtain some rigorous results to understand the underlying physics. Numerically, we perform exact diagonalization and density matrix renormalization group calculations, accompanied by detailed finite size analysis. In chapter 4, we explore several characterizations of QPT points. As distinguished from the methods in condensed-matter physics, we give much attention to understand QPT from the quantum information (QI) point of view. The perspective makes a new bridge between these two fields. It no only can facilitate the understanding of condensed-matter physics, but also provide the prominent playground for the quantum information theory. They are fidelity susceptibility and reduced fidelity susceptibility. We establish a general relation between fidelity and structure factor of the driving term in a Hamiltonian through fidelity susceptibility and show that the evaluation of fidelity in terms of susceptibility is facilitated by using well developed techniques such as density matrix renormalization group for the ground state, or Monte Carlo simulations for the states in thermal equilibrium. Furthermore, we show that the reduced fidelity susceptibility in the family of one-dimensional XY model obeys scaling law in the vicinity of quantum critical points both analytically and numerically. The logarithmic divergence behavior suggests that the reduced fidelity susceptibility can act as an indicator of quantum phase transition.

State-selected chemical reaction dynamics at the S matrix level - Final-state specificities of near-threshold processes at low and high energies

NASA Technical Reports Server (NTRS)

Chatfield, David C.; Truhlar, Donald G.; Schwenke, David W.

1992-01-01

State-to-state reaction probabilities are found to be highly final-state specific at state-selected threshold energies for the reactions O + H2 yield OH + H and H + H2 yield H2 + H. The study includes initial rotational states with quantum numbers 0-15, and the specificity is especially dramatic for the more highly rotationally excited reactants. The analysis is based on accurate quantum mechanical reactive scattering calculations. Final-state specificity is shown in general to increase with the rotational quantum number of the reactant diatom, and the trends are confirmed for both zero and nonzero values of the total angular momentum.

Nonradiative Energy Transfer from Individual CdSe/ZnS Quantum Dots to Single-Layer and Few-Layer Tin Disulfide

DOE PAGES

Zang, Huidong; Routh, Prahlad K.; Huang, Yuan; ...

2016-03-31

We study the combination of zero-dimensional (0D) colloidal CdSe/ZnS quantum dots with tin disulfide (SnS 2), a two-dimensional (2D)-layered metal dichalcogenide, results in 0D–2D hybrids with enhanced light absorption properties. These 0D–2D hybrids, when exposed to light, exhibit intrahybrid nonradiative energy transfer from photoexcited CdSe/ZnS quantum dots to SnS 2. Using single nanocrystal spectroscopy, we find that the rate for energy transfer in 0D–2D hybrids increases with added number of SnS 2 layers, a positive manifestation toward the potential functionality of such 2D-based hybrids in applications such as photovoltaics and photon sensing.

Nonradiative Energy Transfer from Individual CdSe/ZnS Quantum Dots to Single-Layer and Few-Layer Tin Disulfide

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

Zang, Huidong; Routh, Prahlad K.; Huang, Yuan

We study the combination of zero-dimensional (0D) colloidal CdSe/ZnS quantum dots with tin disulfide (SnS 2), a two-dimensional (2D)-layered metal dichalcogenide, results in 0D–2D hybrids with enhanced light absorption properties. These 0D–2D hybrids, when exposed to light, exhibit intrahybrid nonradiative energy transfer from photoexcited CdSe/ZnS quantum dots to SnS 2. Using single nanocrystal spectroscopy, we find that the rate for energy transfer in 0D–2D hybrids increases with added number of SnS 2 layers, a positive manifestation toward the potential functionality of such 2D-based hybrids in applications such as photovoltaics and photon sensing.

Activation of zero-error classical capacity in low-dimensional quantum systems

NASA Astrophysics Data System (ADS)

Park, Jeonghoon; Heo, Jun

2018-06-01

Channel capacities of quantum channels can be nonadditive even if one of two quantum channels has no channel capacity. We call this phenomenon activation of the channel capacity. In this paper, we show that when we use a quantum channel on a qubit system, only a noiseless qubit channel can generate the activation of the zero-error classical capacity. In particular, we show that the zero-error classical capacity of two quantum channels on qubit systems cannot be activated. Furthermore, we present a class of examples showing the activation of the zero-error classical capacity in low-dimensional systems.

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

Feng, Jun, E-mail: j.feng1@uq.edu.au; Zhang, Yao-Zhong; Gould, Mark D.

We study the quantum correlation and quantum communication channel of both free scalar and fermionic fields in de Sitter space, while the Planckian modification presented by the choice of a particular α-vacuum has been considered. We show the occurrence of degradation of quantum entanglement between field modes for an inertial observer in curved space, due to the radiation associated with its cosmological horizon. Comparing with standard Bunch–Davies choice, the possible Planckian physics causes some extra decrement on the quantum correlation, which may provide the means to detect quantum gravitational effects via quantum information methodology in future. Beyond single-mode approximation, wemore » construct proper Unruh modes admitting general α-vacua, and find a convergent feature of both bosonic and fermionic entanglements. In particular, we show that the convergent points of fermionic entanglement negativity are dependent on the choice of α. Moreover, an one-to-one correspondence between convergent points H{sub c} of negativity and zeros of quantum capacity of quantum channels in de Sitter space has been proved. - Highlights: • Quantum correlation and quantum channel in de Sitter space are studied. • Gibbons–Hawking effect causes entanglement degradation for static observer. • Planckian physics causes extra decrement on quantum correlation. • Convergent feature of negativity relies on the choice of alpha-vacua. • Link between negativity convergence and quantum channel capacity is given.« less

A finite-temperature Hartree-Fock code for shell-model Hamiltonians

NASA Astrophysics Data System (ADS)

Bertsch, G. F.; Mehlhaff, J. M.

2016-10-01

The codes HFgradZ.py and HFgradT.py find axially symmetric minima of a Hartree-Fock energy functional for a Hamiltonian supplied in a shell model basis. The functional to be minimized is the Hartree-Fock energy for zero-temperature properties or the Hartree-Fock grand potential for finite-temperature properties (thermal energy, entropy). The minimization may be subjected to additional constraints besides axial symmetry and nucleon numbers. A single-particle operator can be used to constrain the minimization by adding it to the single-particle Hamiltonian with a Lagrange multiplier. One can also constrain its expectation value in the zero-temperature code. Also the orbital filling can be constrained in the zero-temperature code, fixing the number of nucleons having given Kπ quantum numbers. This is particularly useful to resolve near-degeneracies among distinct minima.

Rate constants for the slow Mu + propane abstraction reaction at 300 K by diamagnetic RF resonance.

PubMed

Fleming, Donald G; Cottrell, Stephen P; McKenzie, Iain; Ghandi, Khashayar

2015-08-14

The study of kinetic isotope effects for H-atom abstraction rates by incident H-atoms from the homologous series of lower mass alkanes (CH4, C2H6 and, here, C3H8) provides important tests of reaction rate theory on polyatomic systems. With a mass of only 0.114 amu, the most sensitive test is provided by the rates of the Mu atom. Abstraction of H by Mu can be highly endoergic, due to the large zero-point energy shift in the MuH bond formed, which also gives rise to high activation energies from similar zero-point energy corrections at the transition state. Rates are then far too slow near 300 K to be measured by conventional TF-μSR techniques that follow the disappearance of the spin-polarised Mu atom with time. Reported here is the first measurement of a slow Mu reaction rate in the gas phase by the technique of diamagnetic radio frequency (RF) resonance, where the amplitude of the MuH product formed in the Mu + C3H8 reaction is followed with time. The measured rate constant, kMu = (6.8 ± 0.5) × 10(-16) cm(3) s(-1) at 300 K, is surprisingly only about a factor of three slower than that expected for H + C3H8, indicating a dominant contribution from quantum tunneling in the Mu reaction, consistent with elementary transition state theory calculations of the kMu/kH kinetic isotope effect.

Hydride transfer catalysed by Escherichia coli and Bacillus subtilis dihydrofolate reductase: coupled motions and distal mutations.

PubMed

Hammes-Schiffer, Sharon; Watney, James B

2006-08-29

This paper reviews the results from hybrid quantum/classical molecular dynamics simulations of the hydride transfer reaction catalysed by wild-type (WT) and mutant Escherichia coli and WT Bacillus subtilis dihydrofolate reductase (DHFR). Nuclear quantum effects such as zero point energy and hydrogen tunnelling are significant in these reactions and substantially decrease the free energy barrier. The donor-acceptor distance decreases to ca 2.7 A at transition-state configurations to enable the hydride transfer. A network of coupled motions representing conformational changes along the collective reaction coordinate facilitates the hydride transfer reaction by decreasing the donor-acceptor distance and providing a favourable geometric and electrostatic environment. Recent single-molecule experiments confirm that at least some of these thermally averaged equilibrium conformational changes occur on the millisecond time-scale of the hydride transfer. Distal mutations can lead to non-local structural changes and significantly impact the probability of sampling configurations conducive to the hydride transfer, thereby altering the free-energy barrier and the rate of hydride transfer. E. coli and B. subtilis DHFR enzymes, which have similar tertiary structures and hydride transfer rates with 44% sequence identity, exhibit both similarities and differences in the equilibrium motions and conformational changes correlated to hydride transfer, suggesting a balance of conservation and flexibility across species.

Transport electron through a quantum wire by side-attached asymmetric quantum-dot rings

NASA Astrophysics Data System (ADS)

Rostami, A.; Zabihi, S.; Rasooli S., H.; Seyyedi, S. K.

2011-12-01

The electronic conductance at zero temperature through a quantum wire with side-attached asymmetric quantum ring (as a scatter system) is theoretically studied using the non-interacting Anderson tunneling Hamiltonian method. We show that the asymmetric configuration of QD- scatter system strongly impresses the amplitude and spectrum of quantum wire nanostructure transmission characteristics. It is shown that whenever the balanced number of quantum dots in two rings is substituted by unbalanced scheme, the number of forbidden mini-bands in quantum wire conductance increases and QW-nanostructure electronic conductance contains rich spectral properties due to appearance of the new anti-resonance and resonance points in spectrum. Considering the suitable gap between nano-rings can strengthen the amplitude of new resonant peaks in the QW conductance spectrum. The proposed asymmetric quantum ring scatter system idea in this paper opens a new insight on designing quantum wire nano structure for given electronic conductance.

Black Hole Firewalls and Lorentzian Relativity

NASA Astrophysics Data System (ADS)

Winterberg, Friedwardt

2013-04-01

In a paper published (Z. f. Naturforsch. 56a, 889, 2001) I had shown that the pre-Einstein theory of relativity by Lorentz and Poincare, extended to the general theory of relativity and quantum mechanics, predicts the disintegration of matter by passing through the event horizon. The zero point vacuum energy is there cut-off at the Planck energy, but Lorentz-invariant all the way up to this energy. The cut-off creates a distinguished reference system in which this energy is at rest. For non-relativistic velocities relative to this reference system, the special and general relativity remain a good approximations, with matter held together in a stable equilibrium by electrostatic forces (or forces acting like them) as a solution of an elliptic partial differential equation derived from Maxwell's equation. But in approaching and crossing the velocity of light in the distinguished reference system, which is equivalent in approaching and crossing of the event horizon, the elliptic differential equation goes over into a hyperbolic differential equation (as in fluid dynamics from subsonic to supersonic flow), and there is no such equilibrium. According to Schwarzschild's interior solution, the event horizon of a collapsing mass appears first as a point in its center, thereafter moving radially outwards, thereby converting all the mass into energy, explaining the observed gamma ray bursters.

Unified electronic phase diagram for hole-doped high- Tc cuprates

NASA Astrophysics Data System (ADS)

Honma, T.; Hor, P. H.

2008-05-01

We have analyzed various characteristic temperatures and energies of hole-doped high- Tc cuprates as a function of a dimensionless hole-doping concentration (pu) . Entirely based on the experimental grounds, we construct a unified electronic phase diagram (UEPD), where three characteristic temperatures ( T∗ ’s) and their corresponding energies ( E∗ ’s) converge as pu increases in the underdoped regime. T∗ ’s and E∗ ’s merge together with the Tc curve and 3.5kBTc curve at pu˜1.1 in the overdoped regime, respectively. They finally go to zero at pu˜1.3 . The UEPD follows an asymmetric half-dome-shaped Tc curve, in which Tc appears at pu˜0.4 , reaches a maximum at pu˜1 , and rapidly goes to zero at pu˜1.3 . The asymmetric half-dome-shaped Tc curve is at odds with the well-known symmetric superconducting dome for La2-xSrxCuO4 (SrD-La214), in which two characteristic temperatures and energies converge as pu increases and merge together at pu˜1.6 , where Tc goes to zero. The UEPD clearly shows that pseudogap phase precedes and coexists with high temperature superconductivity in the underdoped and overdoped regimes, respectively. It is also clearly seen that the upper limit of high- Tc cuprate physics ends at a hole concentration that equals to 1.3 times the optimal doping concentration for almost all high- Tc cuprate materials and 1.6 times the optimal doping concentration for the SrD-La214. Our analysis strongly suggests that pseudogap is a precursor of high- Tc superconductivity, the observed quantum critical point inside the superconducting dome may be related to the end point of UEPD, and the normal state of the underdoped and overdoped high temperature superconductors cannot be regarded as a conventional Fermi liquid phase.

Applicability of Quantum Thermal Baths to Complex Many-Body Systems with Various Degrees of Anharmonicity.

PubMed

Hernández-Rojas, Javier; Calvo, Florent; Noya, Eva Gonzalez

2015-03-10

The semiclassical method of quantum thermal baths by colored noise thermostats has been used to simulate various atomic systems in the molecular and bulk limits, at finite temperature and in moderately to strongly anharmonic regimes. In all cases, the method performs relatively well against alternative approaches in predicting correct energetic properties, including in the presence of phase changes, provided that vibrational delocalization is not too strong-neon appearing already as an upper limiting case. In contrast, the dynamical behavior inferred from global indicators such as the root-mean-square bond length fluctuation index or the vibrational spectrum reveals more marked differences caused by zero-point energy leakage, except in the case of isolated molecules with well separated vibrational modes. To correct for such deficiencies and reduce the undesired transfer among modes, empirical modifications of the noise power spectral density were attempted to better describe thermal equilibrium but still failed when used as semiclassical preparation for microcanonical trajectories.

Another Look at the Mechanisms of Hydride Transfer Enzymes with Quantum and Classical Transition Path Sampling.

PubMed

Dzierlenga, Michael W; Antoniou, Dimitri; Schwartz, Steven D

2015-04-02

The mechanisms involved in enzymatic hydride transfer have been studied for years, but questions remain due, in part, to the difficulty of probing the effects of protein motion and hydrogen tunneling. In this study, we use transition path sampling (TPS) with normal mode centroid molecular dynamics (CMD) to calculate the barrier to hydride transfer in yeast alcohol dehydrogenase (YADH) and human heart lactate dehydrogenase (LDH). Calculation of the work applied to the hydride allowed for observation of the change in barrier height upon inclusion of quantum dynamics. Similar calculations were performed using deuterium as the transferring particle in order to approximate kinetic isotope effects (KIEs). The change in barrier height in YADH is indicative of a zero-point energy (ZPE) contribution and is evidence that catalysis occurs via a protein compression that mediates a near-barrierless hydride transfer. Calculation of the KIE using the difference in barrier height between the hydride and deuteride agreed well with experimental results.

Aharonov-Bohm effect with many vortices

NASA Astrophysics Data System (ADS)

Franchini, Fabio; Scharff Goldhaber, Alfred

2008-12-01

The Aharonov-Bohm (A-B) effect is the prime example of a zero-field-strength configuration where a nontrivial vector potential acquires physical significance, a typical quantum mechanical effect. We consider an extension of the traditional A-B problem, by studying a two-dimensional medium filled with many point-like vortices. Systems like this might be present within a type II superconducting layer in the presence of a strong magnetic field perpendicular to the layer, and have been studied in different limits. We construct an explicit solution for the wave function of a scalar particle moving within one such layer when the vortices occupy the sites of a square lattice and have all the same strength, equal to half of the flux quantum. From this construction, we infer some general characteristics of the spectrum, including the conclusion that such a flux array produces a repulsive barrier to an incident low-energy charged particle, so that the penetration probability decays exponentially with distance from the edge.

Characterizing the ``Higgs'' amplitude mode in a Spin-1 Bose Einstein Condensate

NASA Astrophysics Data System (ADS)

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

2016-05-01

Spontaneous symmetry breaking in a physical system is often characterized by massless Nambu-Goldstone modes and massive Anderson-Higgs modes. It occurs when a system crosses a quantum critical point (QCP) reaching a state does not share the symmetry of the underlying Hamiltonian. In a spin-1 Bose Einstein condensate, the transverse spin component can be considered as an order parameter. A quantum phase transition (QPT) of this system results in breaking of the symmetry group U(1) × SO(2) shared by the Hamiltonian. As a result, two massless coupled phonon-magnon modes are produced along with a single massive mode or a Higgs-like mode, in the form of amplitude excitations of the order parameter. Here we characterize the amplitude excitations experimentally by inducing coherent oscillation in the spin population. We further use the amplitude oscillations to measure the energy gap for different phases of the QPT. At the QCP, finite size effects lead to a non-zero gap, and our measurements are consistent with this prediction.

Unconventional Bose—Einstein Condensations from Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Wu, Cong-Jun; Ian, Mondragon-Shem; Zhou, Xiang-Fa

2011-09-01

According to the “no-node" theorem, the many-body ground state wavefunctions of conventional Bose—Einstein condensations (BEC) are positive-definite, thus time-reversal symmetry cannot be spontaneously broken. We find that multi-component bosons with spin-orbit coupling provide an unconventional type of BECs beyond this paradigm. We focus on a subtle case of isotropic Rashba spin-orbit coupling and the spin-independent interaction. In the limit of the weak confining potential, the condensate wavefunctions are frustrated at the Hartree—Fock level due to the degeneracy of the Rashba ring. Quantum zero-point energy selects the spin-spiral type condensate through the “order-from-disorder" mechanism. In a strong harmonic confining trap, the condensate spontaneously generates a half-quantum vortex combined with the skyrmion type of spin texture. In both cases, time-reversal symmetry is spontaneously broken. These phenomena can be realized in both cold atom systems with artificial spin-orbit couplings generated from atom-laser interactions and exciton condensates in semi-conductor systems.

Inelastic light and electron scattering in parabolic quantum dots in magnetic field: Implications of generalized Kohn's theorem

NASA Astrophysics Data System (ADS)

Kushwaha, Manvir S.

2016-03-01

We investigate a one-component, quasi-zero-dimensional, quantum plasma exposed to a parabolic potential and an applied magnetic field in the symmetric gauge. If the size of such a system as can be realized in the semiconducting quantum dots is on the order of the de Broglie wavelength, the electronic and optical properties become highly tunable. Then the quantum size effects challenge the observation of many-particle phenomena such as the magneto-optical absorption, Raman intensity, and electron energy loss spectrum. An exact analytical solution of the problem leads us to infer that these many-particle phenomena are, in fact, dictated by the generalized Kohn's theorem in the long-wavelength limit. Maneuvering the confinement and/or the magnetic field furnishes the resonance energy capable of being explored with the FIR, Raman, or electron energy loss spectroscopy. This implies that either of these probes should be competent in observing the localized magnetoplasmons in the system. A deeper insight into the physics of quantum dots is paving the way for their implementation in diverse fields such as quantum computing and medical imaging.

Localized magnetoplasmons in quantum dots: Magneto-optical absorption, Raman scattering, and inelastic electron scattering

NASA Astrophysics Data System (ADS)

Kushwaha, M. S.

We investigate a one-component, quasi-zero dimensional, quantum plasma exposed to a parabolic potential and an applied magnetic field in the symmetric gauge. If the size of such a system as can be realized in the semiconducting quantum dots is on the order of the de-Broglie wavelength, the electronic and optical properties become highly tunable. Then the quantum size effects challenge the observation of many-particle phenomena such as the magneto-optical absorption, Raman intensity, and electron-energy-loss spectrum. An exact analytical solution of the problem leads us to infer that these many-particle phenomena are, in fact, dictated by the generalized Kohn's theorem in the long-wavelength limit. Maneuvering the confinement and/or the magnetic field furnishes the resonance energy capable of being explored with the FIR, Raman, or electron-energy-loss spectroscopy. This implies that either of these probes should be competent in observing the localized magnetoplasmons in the system. A deeper insight into the physics of quantum dots is paving the way for their implementation in such diverse fields as quantum computing and medical imaging.

Localized magnetoplasmons in quantum dots: Scrutinizing the eligibility of FIR, Raman, and electron energy-loss spectroscopies

NASA Astrophysics Data System (ADS)

Kushwaha, M.

We report on a one-component, quasi-zero dimensional, quantum plasma exposed to a parabolic potential and an applied magnetic field in the symmetric gauge. If the size of such a system as can be realized in the semiconducting quantum dots is on the order of the de-Broglie wavelength, the electronic and optical properties become highly tunable. Then the quantum size effects challenge the observation of many-particle phenomena such as the magneto-optical absorption, Raman intensity, and electron-energy-loss spectrum. An exact analytical solution of the problem leads us to infer that these many-particle phenomena are, in fact, dictated by the generalized Kohn's theorem in the long-wavelength limit. Maneuvering the confinement and/or the magnetic field furnishes the resonance energy capable of being explored with the FIR, Raman, or electron-energy-loss spectroscopy. This implies that either of these probes should be competent in observing the localized magnetoplasmons in the system. A deeper insight into the physics of quantum dots is paving the way for their implementation in such diverse fields as quantum computing and medical imaging1. 1. M.S. Kushwaha, Unpublished.

Water Electrolyzers and the Zero-Point Energy

NASA Astrophysics Data System (ADS)

King, M. B.

The gas emitted from popular water electrolyzer projects manifests unusual energetic anomalies, which include vaporizing tungsten when used in a welding torch and running internal combustion engines on small quantities of the gas. Some claim to run generators in closed loop fashion solely on the gas from the electrolyzer, which is powered solely from the generator. Most investigators believe the energy is from burning hydrogen. A hypothesis is proposed that the dominant energy is not coming from hydrogen, but rather it is coming from charged water gas clusters, which activate and coherently trap zero-point energy.

One and two hydrogen molecules in the large cage of the structure II clathrate hydrate: quantum translation-rotation dynamics close to the cage wall.

PubMed

Sebastianelli, Francesco; Xu, Minzhong; Kanan, Dalal K; Bacić, Zlatko

2007-07-19

We have performed a rigorous theoretical study of the quantum translation-rotation (T-R) dynamics of one and two H2 and D2 molecules confined inside the large hexakaidecahedral (5(12)6(4)) cage of the sII clathrate hydrate. For a single encapsulated H2 and D2 molecule, accurate quantum five-dimensional calculations of the T-R energy levels and wave functions are performed that include explicitly, as fully coupled, all three translational and the two rotational degrees of freedom of the hydrogen molecule, while the cage is taken to be rigid. In addition, the ground-state properties, energetics, and spatial distribution of one and two p-H2 and o-D2 molecules in the large cage are calculated rigorously using the diffusion Monte Carlo method. These calculations reveal that the low-energy T-R dynamics of hydrogen molecules in the large cage are qualitatively different from that inside the small cage, studied by us recently. This is caused by the following: (i) The large cage has a cavity whose diameter is about twice that of the small cage for the hydrogen molecule. (ii) In the small cage, the potential energy surface (PES) for H2 is essentially flat in the central region, while in the large cage the PES has a prominent maximum at the cage center, whose height exceeds the T-R zero-point energy of H2/D2. As a result, the guest molecule is excluded from the central part of the large cage, its wave function localized around the off-center global minimum. Peculiar quantum dynamics of the hydrogen molecule squeezed between the central maximum and the cage wall manifests in the excited T-R states whose energies and wave functions differ greatly from those for the small cage. Moreover, they are sensitive to the variations in the hydrogen-bonding topology, which modulate the corrugation of the cage wall.

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

Jeon, Byung-Gu; Koteswararao, B.; Park, C. B.

Thermal transport of quantum magnets has elucidated the nature of low energy elementary excitations and complex interplay between those excited states via strong scattering of thermal carriers. BiCu 2PO 6 is a unique frustrated spin-ladder compound exhibiting highly anisotropic spin excitations that contain both itinerant and localized dispersion characters along the b- and a-axes respectively. Here, we investigate thermal conductivity κ of BiCu 2PO 6 under high magnetic fields (H) of up to 30 tesla. A dip-feature in κ, located at ~15K at zero-H along all crystallographic directions, moves gradually toward lower temperature (T) with increasing H, thus resulting inmore » giant suppression by a factor of ~30 near the critical magnetic field of H c≅23.5 tesla. The giant H- and T-dependent suppression of κ can be explained by the combined result of resonant scattering of phononic heat carriers with magnetic energy levels and increased phonon scattering due to enhanced spin fluctuation at H c, unequivocally revealing the existence of strong spin-phonon coupling. Moreover, we find an experimental indication that the remaining magnetic heat transport along the b-axis becomes almost gapless at the magnetic quantum critical point realized at H c.« less

Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

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

Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.

Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).

Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo.

PubMed

Harding, Lawrence B; Georgievskii, Yuri; Klippenstein, Stephen J

2017-06-08

Full-dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion-related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic zero-point energies. The resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower-level electronic structure methods (B3LYP and MP2).

Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

DOE PAGES

Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.

2017-05-17

Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).

Electric and magnetic field modulated energy dispersion, conductivity and optical response in double quantum wire with spin-orbit interactions

NASA Astrophysics Data System (ADS)

Karaaslan, Y.; Gisi, B.; Sakiroglu, S.; Kasapoglu, E.; Sari, H.; Sokmen, I.

2018-02-01

We study the influence of electric field on the electronic energy band structure, zero-temperature ballistic conductivity and optical properties of double quantum wire. System described by double-well anharmonic confinement potential is exposed to a perpendicular magnetic field and Rashba and Dresselhaus spin-orbit interactions. Numerical results show up that the combined effects of internal and external agents cause the formation of crossing, anticrossing, camel-back/anomaly structures and the lateral, downward/upward shifts in the energy dispersion. The anomalies in the energy subbands give rise to the oscillation patterns in the ballistic conductance, and the energy shifts bring about the shift in the peak positions of optical absorption coefficients and refractive index changes.

Quasi-one-dimensional quantum anomalous Hall systems as new platforms for scalable topological quantum computation

NASA Astrophysics Data System (ADS)

Chen, Chui-Zhen; Xie, Ying-Ming; Liu, Jie; Lee, Patrick A.; Law, K. T.

2018-03-01

Quantum anomalous Hall insulator/superconductor heterostructures emerged as a competitive platform to realize topological superconductors with chiral Majorana edge states as shown in recent experiments [He et al. Science 357, 294 (2017), 10.1126/science.aag2792]. However, chiral Majorana modes, being extended, cannot be used for topological quantum computation. In this work, we show that quasi-one-dimensional quantum anomalous Hall structures exhibit a large topological regime (much larger than the two-dimensional case) which supports localized Majorana zero energy modes. The non-Abelian properties of a cross-shaped quantum anomalous Hall junction is shown explicitly by time-dependent calculations. We believe that the proposed quasi-one-dimensional quantum anomalous Hall structures can be easily fabricated for scalable topological quantum computation.

Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules

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

Krasnoshchekov, Sergey V.; Stepanov, Nikolay F.

2013-11-14

In the theory of anharmonic vibrations of a polyatomic molecule, mixing the zero-order vibrational states due to cubic, quartic and higher-order terms in the potential energy expansion leads to the appearance of more-or-less isolated blocks of states (also called polyads), connected through multiple resonances. Such polyads of states can be characterized by a common secondary integer quantum number. This polyad quantum number is defined as a linear combination of the zero-order vibrational quantum numbers, attributed to normal modes, multiplied by non-negative integer polyad coefficients, which are subject to definition for any particular molecule. According to Kellman's method [J. Chem. Phys.more » 93, 6630 (1990)], the corresponding formalism can be conveniently described using vector algebra. In the present work, a systematic consideration of polyad quantum numbers is given in the framework of the canonical Van Vleck perturbation theory (CVPT) and its numerical-analytic operator implementation for reducing the Hamiltonian to the quasi-diagonal form, earlier developed by the authors. It is shown that CVPT provides a convenient method for the systematic identification of essential resonances and the definition of a polyad quantum number. The method presented is generally suitable for molecules of significant size and complexity, as illustrated by several examples of molecules up to six atoms. The polyad quantum number technique is very useful for assembling comprehensive basis sets for the matrix representation of the Hamiltonian after removal of all non-resonance terms by CVPT. In addition, the classification of anharmonic energy levels according to their polyad quantum numbers provides an additional means for the interpretation of observed vibrational spectra.« less

Energy of the quasi-free electron in supercritical krypton near the critical point.

PubMed

Li, Luxi; Evans, C M; Findley, G L

2005-12-01

Field ionization measurements of high-n CH(3)I and C(2)H(5)I Rydberg states doped into krypton are presented as a function of krypton number density along the critical isotherm. These data exhibit a decrease in the krypton-induced shift of the dopant ionization energy near the critical point. This change in shift is modeled to within +/-0.2% of experiment using a theory that accounts for the polarization of krypton by the dopant ion, the polarization of krypton by the quasi-free electron that arises from field ionization of the dopant, and the zero point kinetic energy of the free electron. The overall decrease in the shift of the dopant ionization energy near the critical point of krypton, which is a factor of 2 larger than that observed in argon, is dominated by the increase in the zero point kinetic energy of the quasi-free electron.

Inertial Mass Viewed as Reaction of the Vacuum to Accelerated Motion

NASA Technical Reports Server (NTRS)

Rueda, Alfonso; Haisch, Bernhard

1999-01-01

Preliminary analysis of the momentum flux (or of the Poynting vector) of the classical electromagnetic version of the quantum vacuum consisting of zero-point radiation impinging on accelerated objects as viewed by an inertial observer suggests that the resistance to acceleration attributed to inertia may be a force of opposition originating in the vacuum. This analysis avoids the ad hoc modeling of particle-field interaction dynamics used previously by Haisck Rueda and Puthoff (1994) to derive a similar result. This present approach is not dependent upon what happens at the particle point but on how an external observer assesses the kinematical characteristics of the zero-point radiation impinging on the accelerated object. A relativistic form of the equation of motion results from the present analysis.

Thermodynamic Stability of Ice II and Its Hydrogen-Disordered Counterpart: Role of Zero-Point Energy.

PubMed

Nakamura, Tatsuya; Matsumoto, Masakazu; Yagasaki, Takuma; Tanaka, Hideki

2016-03-03

We investigate why no hydrogen-disordered form of ice II has been found in nature despite the fact that most of hydrogen-ordered ices have hydrogen-disordered counterparts. The thermodynamic stability of a set of hydrogen-ordered ice II variants relative to ice II is evaluated theoretically. It is found that ice II is more stable than the disordered variants so generated as to satisfy the simple ice rule due to the lower zero-point energy as well as the pair interaction energy. The residual entropy of the disordered ice II phase gradually compensates the unfavorable free energy with increasing temperature. The crossover, however, occurs at a high temperature well above the melting point of ice III. Consequently, the hydrogen-disordered phase does not exist in nature. The thermodynamic stability of partially hydrogen-disordered ices is also scrutinized by examining the free-energy components of several variants obtained by systematic inversion of OH directions in ice II. The potential energy of one variant is lower than that of the ice II structure, but its Gibbs free energy is slightly higher than that of ice II due to the zero-point energy. The slight difference in the thermodynamic stability leaves the possibility of the partial hydrogen-disorder in real ice II.

Observation of the Zero Hall Plateau in a Quantum Anomalous Hall Insulator

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

Feng, Yang; Feng, Xiao; Ou, Yunbo

We report experimental investigations on the quantum phase transition between the two opposite Hall plateaus of a quantum anomalous Hall insulator. We observe a well-defined plateau with zero Hall conductivity over a range of magnetic field around coercivity when the magnetization reverses. The features of the zero Hall plateau are shown to be closely related to that of the quantum anomalous Hall effect, but its temperature evolution exhibits a significant difference from the network model for a conventional quantum Hall plateau transition. We propose that the chiral edge states residing at the magnetic domain boundaries, which are unique to amore » quantum anomalous Hall insulator, are responsible for the novel features of the zero Hall plateau.« less

Quantum Locality in Game Strategy

NASA Astrophysics Data System (ADS)

Melo-Luna, Carlos A.; Susa, Cristian E.; Ducuara, Andrés F.; Barreiro, Astrid; Reina, John H.

2017-03-01

Game theory is a well established branch of mathematics whose formalism has a vast range of applications from the social sciences, biology, to economics. Motivated by quantum information science, there has been a leap in the formulation of novel game strategies that lead to new (quantum Nash) equilibrium points whereby players in some classical games are always outperformed if sharing and processing joint information ruled by the laws of quantum physics is allowed. We show that, for a bipartite non zero-sum game, input local quantum correlations, and separable states in particular, suffice to achieve an advantage over any strategy that uses classical resources, thus dispensing with quantum nonlocality, entanglement, or even discord between the players’ input states. This highlights the remarkable key role played by pure quantum coherence at powering some protocols. Finally, we propose an experiment that uses separable states and basic photon interferometry to demonstrate the locally-correlated quantum advantage.

Quantum Locality in Game Strategy

PubMed Central

Melo-Luna, Carlos A.; Susa, Cristian E.; Ducuara, Andrés F.; Barreiro, Astrid; Reina, John H.

2017-01-01

Game theory is a well established branch of mathematics whose formalism has a vast range of applications from the social sciences, biology, to economics. Motivated by quantum information science, there has been a leap in the formulation of novel game strategies that lead to new (quantum Nash) equilibrium points whereby players in some classical games are always outperformed if sharing and processing joint information ruled by the laws of quantum physics is allowed. We show that, for a bipartite non zero-sum game, input local quantum correlations, and separable states in particular, suffice to achieve an advantage over any strategy that uses classical resources, thus dispensing with quantum nonlocality, entanglement, or even discord between the players’ input states. This highlights the remarkable key role played by pure quantum coherence at powering some protocols. Finally, we propose an experiment that uses separable states and basic photon interferometry to demonstrate the locally-correlated quantum advantage. PMID:28327567

A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer reaction in water

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

Yamada, Atsushi; Kojima, Hidekazu; Okazaki, Susumu, E-mail: okazaki@apchem.nagoya-u.ac.jp

2014-08-28

In order to investigate proton transfer reaction in solution, mixed quantum-classical molecular dynamics calculations have been carried out based on our previously proposed quantum equation of motion for the reacting system [A. Yamada and S. Okazaki, J. Chem. Phys. 128, 044507 (2008)]. Surface hopping method was applied to describe forces acting on the solvent classical degrees of freedom. In a series of our studies, quantum and solvent effects on the reaction dynamics in solutions have been analysed in detail. Here, we report our mixed quantum-classical molecular dynamics calculations for intramolecular proton transfer of malonaldehyde in water. Thermally activated proton transfermore » process, i.e., vibrational excitation in the reactant state followed by transition to the product state and vibrational relaxation in the product state, as well as tunneling reaction can be described by solving the equation of motion. Zero point energy is, of course, included, too. The quantum simulation in water has been compared with the fully classical one and the wave packet calculation in vacuum. The calculated quantum reaction rate in water was 0.70 ps{sup −1}, which is about 2.5 times faster than that in vacuum, 0.27 ps{sup −1}. This indicates that the solvent water accelerates the reaction. Further, the quantum calculation resulted in the reaction rate about 2 times faster than the fully classical calculation, which indicates that quantum effect enhances the reaction rate, too. Contribution from three reaction mechanisms, i.e., tunneling, thermal activation, and barrier vanishing reactions, is 33:46:21 in the mixed quantum-classical calculations. This clearly shows that the tunneling effect is important in the reaction.« less

Order by disorder and gaugelike degeneracy in a quantum pyrochlore antiferromagnet.

PubMed

Henley, Christopher L

2006-02-03

The (three-dimensional) pyrochlore lattice antiferromagnet with Heisenberg spins of large spin length S is a highly frustrated model with a macroscopic degeneracy of classical ground states. The zero-point energy of (harmonic-order) spin-wave fluctuations distinguishes a subset of these states. I derive an approximate but illuminating effective Hamiltonian, acting within the subspace of Ising spin configurations representing the collinear ground states. It consists of products of Ising spins around loops, i.e., has the form of a Z2 lattice gauge theory. The remaining ground-state entropy is still infinite but not extensive, being O(L) for system size O(L3). All these ground states have unit cells bigger than those considered previously.

On the local relaxation of solid neon upon Rydberg excitation of a NO impurity: the role of the NO(A)-Ne interaction potential and zero-point quantum delocalization.

PubMed

Pajón-Suárez, Pedro; Rojas-Lorenzo, Germán A; Rubayo-Soneira, Jesús; Hernández-Lamoneda, Ramón; Larrégaray, Pascal

2009-12-31

The local relaxation of solid neon subsequent to the impulsive excitation of the NO chromophore to its A(3s sigma) Ryberg state is investigated using molecular dynamics simulations. This study makes use of empirical NO(X,A)-Ne isotropic pair potentials as well as a recently developed ab initio triatomic potential energy surface for the excited state. The role of these interaction potentials is analyzed, including many-body effects. In particular, empirical potentials, designed to reproduce correctly both the NO X-A steady-state absorption and emission bands, are shown to lead to a good description of the subpicosecond relaxation dynamics. The 600 fs expansion of the electronic bubble fairly agrees with experimental data. This relatively long time scale with respect to solid Argon, which was previously attributed to the range of the NO(A)-Ne interaction, is presumably related to the quantum nature of the medium. The time-resolved local relaxation of the Ne solid is understandably intermediate between that of classical solids (e.g., Ar) and that of quantum solids (e.g., H(2)).

Theoretical description of quantum mechanical permeation of graphene membranes by charged hydrogen isotopes

NASA Astrophysics Data System (ADS)

Mazzuca, James W.; Haut, Nathaniel K.

2018-06-01

It has been recently shown that in the presence of an applied voltage, hydrogen and deuterium nuclei can be separated from one another using graphene membranes as a nuclear sieve, resulting in a 10-fold enhancement in the concentration of the lighter isotope. While previous studies, both experimental and theoretical, have attributed this effect mostly to differences in vibrational zero point energy (ZPE) of the various isotopes near the membrane surface, we propose that multi-dimensional quantum mechanical tunneling of nuclei through the graphene membrane influences this proton permeation process in a fundamental way. We perform ring polymer molecular dynamics calculations in which we include both ZPE and tunneling effects of various hydrogen isotopes as they permeate the graphene membrane and compute rate constants across a range of temperatures near 300 K. While capturing the experimentally observed separation factor, our calculations indicate that the transverse motion of the various isotopes across the surface of the graphene membrane is an essential part of this sieving mechanism. An understanding of the multi-dimensional quantum mechanical nature of this process could serve to guide the design of other such isotopic enrichment processes for a variety of atomic and molecular species of interest.

Amplitude Excitations in a Symmetry-Breaking Quantum Phase Transition

NASA Astrophysics Data System (ADS)

Boguslawski, Matthew; H M, Bharath; Barrios, Maryrose; Chapman, Michael

Quantum phase transitions (QPT) can be characterized using a local order parameter. In a symmetry-breaking phase transition, this order parameter spontaneously breaks one or more of the symmetries of the Hamiltonian while crossing the quantum critical point (QCP). A spin-1 Bose Einstein condensate, in a single spatial mode, undergoes a QPT when the applied magnetic field is quenched through a critical value. The transverse spin component is an order parameter characterizing this QPT. It shares a U(1)Ã'SO(2) symmetry with the Hamiltonian, but one of these two symmetries is broken when the system is quenched through the QCP. As a result, two massless, coupled phonon-magnon modes are present along with a single massive, or Higgs-like mode which has the form of amplitude excitations of the order parameter. Here, we experimentally characterize this phase transition and the resulting amplitude excitations by inducing coherent oscillation in the spin population. We further use the amplitude oscillations to measure the energy gap between the ground state and the first excited state for different phases of the QPT. At the QCP, finite size effects lead to a non-zero gap, and our measurements are consistent with this prediction.

Theoretical description of quantum mechanical permeation of graphene membranes by charged hydrogen isotopes.

PubMed

Mazzuca, James W; Haut, Nathaniel K

2018-06-14

It has been recently shown that in the presence of an applied voltage, hydrogen and deuterium nuclei can be separated from one another using graphene membranes as a nuclear sieve, resulting in a 10-fold enhancement in the concentration of the lighter isotope. While previous studies, both experimental and theoretical, have attributed this effect mostly to differences in vibrational zero point energy (ZPE) of the various isotopes near the membrane surface, we propose that multi-dimensional quantum mechanical tunneling of nuclei through the graphene membrane influences this proton permeation process in a fundamental way. We perform ring polymer molecular dynamics calculations in which we include both ZPE and tunneling effects of various hydrogen isotopes as they permeate the graphene membrane and compute rate constants across a range of temperatures near 300 K. While capturing the experimentally observed separation factor, our calculations indicate that the transverse motion of the various isotopes across the surface of the graphene membrane is an essential part of this sieving mechanism. An understanding of the multi-dimensional quantum mechanical nature of this process could serve to guide the design of other such isotopic enrichment processes for a variety of atomic and molecular species of interest.

Simulating biochemical physics with computers: 1. Enzyme catalysis by phosphotriesterase and phosphodiesterase; 2. Integration-free path-integral method for quantum-statistical calculations

NASA Astrophysics Data System (ADS)

Wong, Kin-Yiu

We have simulated two enzymatic reactions with molecular dynamics (MD) and combined quantum mechanical/molecular mechanical (QM/MM) techniques. One reaction is the hydrolysis of the insecticide paraoxon catalyzed by phosphotriesterase (PTE). PTE is a bioremediation candidate for environments contaminated by toxic nerve gases (e.g., sarin) or pesticides. Based on the potential of mean force (PMF) and the structural changes of the active site during the catalysis, we propose a revised reaction mechanism for PTE. Another reaction is the hydrolysis of the second-messenger cyclic adenosine 3'-5'-monophosphate (cAMP) catalyzed by phosphodiesterase (PDE). Cyclicnucleotide PDE is a vital protein in signal-transduction pathways and thus a popular target for inhibition by drugs (e.g., ViagraRTM). A two-dimensional (2-D) free-energy profile has been generated showing that the catalysis by PDE proceeds in a two-step SN2-type mechanism. Furthermore, to characterize a chemical reaction mechanism in experiment, a direct probe is measuring kinetic isotope effects (KIEs). KIEs primarily arise from internuclear quantum-statistical effects, e.g., quantum tunneling and quantization of vibration. To systematically incorporate the quantum-statistical effects during MD simulations, we have developed an automated integration-free path-integral (AIF-PI) method based on Kleinert's variational perturbation theory for the centroid density of Feynman's path integral. Using this analytic method, we have performed ab initio pathintegral calculations to study the origin of KIEs on several series of proton-transfer reactions from carboxylic acids to aryl substituted alpha-methoxystyrenes in water. In addition, we also demonstrate that the AIF-PI method can be used to systematically compute the exact value of zero-point energy (beyond the harmonic approximation) by simply minimizing the centroid effective potential.

Topological order and memory time in marginally-self-correcting quantum memory

NASA Astrophysics Data System (ADS)

Siva, Karthik; Yoshida, Beni

2017-03-01

We examine two proposals for marginally-self-correcting quantum memory: the cubic code by Haah and the welded code by Michnicki. In particular, we prove explicitly that they are absent of topological order above zero temperature, as their Gibbs ensembles can be prepared via a short-depth quantum circuit from classical ensembles. Our proof technique naturally gives rise to the notion of free energy associated with excitations. Further, we develop a framework for an ergodic decomposition of Davies generators in CSS codes which enables formal reduction to simpler classical memory problems. We then show that memory time in the welded code is doubly exponential in inverse temperature via the Peierls argument. These results introduce further connections between thermal topological order and self-correction from the viewpoint of free energy and quantum circuit depth.

Observation of Majorana fermions in the vortex on topological insulator-superconductor heterostructure Bi2Te3/NbSe2

NASA Astrophysics Data System (ADS)

Jia, Jinfeng

Majorana fermion (MF) zero modes have been predicted in a wide variety of condensed matter systems and proposed as a potential building block for fault-tolerant quantum computer. Signatures of the MFs have been reported in the form of zero-energy conductance peak in various systems. As predicted, MFs appear as zero-energy vortex core modes with distinctive spatial profile in proximity-induced superconducting surface states of topological insulators. Furthermore, MFs can induce spin selective Andreev reflection (SSAR), a unique signature of MFs. We report the observation of all the three features for the MFs inside vortices in Bi2Te3/NbSe2 hetero-structure, in which proximity-induced superconducting gap on topological surface states was previously established. Especially, by using spin-polarized scanning tunneling microscopy/spectroscopy (STM/STS), we observed the spin dependent tunneling effect, and fully supported by theoretical analyses, which is a direct evidence for the SSAR from MFs. More importantly, all evidences are self-consistent. Our work provides definitive evidences of MFs and will stimulate the MFs research on their novel physical properties, hence a step towards their non-Abelian statistics and application in quantum computing.

Resolving the vacuum fluctuations of an optomechanical system using an artificial atom

NASA Astrophysics Data System (ADS)

Lecocq, F.; Teufel, J. D.; Aumentado, J.; Simmonds, R. W.

2015-08-01

Heisenberg’s uncertainty principle results in one of the strangest quantum behaviours: a mechanical oscillator can never truly be at rest. Even at a temperature of absolute zero, its position and momentum are still subject to quantum fluctuations. However, direct energy detection of the oscillator in its ground state makes it seem motionless, and in linear position measurements detector noise can masquerade as mechanical fluctuations. Thus, how can we resolve quantum fluctuations? Here, we parametrically couple a micromechanical oscillator to a microwave cavity to prepare the system in its quantum ground state and then amplify the remaining vacuum fluctuations into real energy quanta. We monitor the photon/phonon-number distributions using a superconducting qubit, allowing us to resolve the quantum vacuum fluctuations of the macroscopic oscillator’s motion. Our results further demonstrate the ability to control a long-lived mechanical oscillator using a non-Gaussian resource, directly enabling applications in quantum information processing and enhanced detection of displacement and forces.

Quantum Games under Decoherence

NASA Astrophysics Data System (ADS)

Huang, Zhiming; Qiu, Daowen

2016-02-01

Quantum systems are easily influenced by ambient environments. Decoherence is generated by system interaction with external environment. In this paper, we analyse the effects of decoherence on quantum games with Eisert-Wilkens-Lewenstein (EWL) (Eisert et al., Phys. Rev. Lett. 83(15), 3077 1999) and Marinatto-Weber (MW) (Marinatto and Weber, Phys. Lett. A 272, 291 2000) schemes. Firstly, referring to the analytical approach that was introduced by Eisert et al. (Phys. Rev. Lett. 83(15), 3077 1999), we analyse the effects of decoherence on quantum Chicken game by considering different traditional noisy channels. We investigate the Nash equilibria and changes of payoff in specific two-parameter strategy set for maximally entangled initial states. We find that the Nash equilibria are different in different noisy channels. Since Unruh effect produces a decoherence-like effect and can be perceived as a quantum noise channel (Omkar et al., arXiv: 1408.1477v1), with the same two parameter strategy set, we investigate the influences of decoherence generated by the Unruh effect on three-player quantum Prisoners' Dilemma, the non-zero sum symmetric multiplayer quantum game both for unentangled and entangled initial states. We discuss the effect of the acceleration of noninertial frames on the the game's properties such as payoffs, symmetry, Nash equilibrium, Pareto optimal, dominant strategy, etc. Finally, we study the decoherent influences of correlated noise and Unruh effect on quantum Stackelberg duopoly for entangled and unentangled initial states with the depolarizing channel. Our investigations show that under the influence of correlated depolarizing channel and acceleration in noninertial frame, some critical points exist for an unentangled initial state at which firms get equal payoffs and the game becomes a follower advantage game. It is shown that the game is always a leader advantage game for a maximally entangled initial state and there appear some points at which the payoffs become zero.

Electron teleportation via Majorana bound states in a mesoscopic superconductor.

PubMed

Fu, Liang

2010-02-05

Zero-energy Majorana bound states in superconductors have been proposed to be potential building blocks of a topological quantum computer, because quantum information can be encoded nonlocally in the fermion occupation of a pair of spatially separated Majorana bound states. However, despite intensive efforts, nonlocal signatures of Majorana bound states have not been found in charge transport. In this work, we predict a striking nonlocal phase-coherent electron transfer process by virtue of tunneling in and out of a pair of Majorana bound states. This teleportation phenomenon only exists in a mesoscopic superconductor because of an all-important but previously overlooked charging energy. We propose an experimental setup to detect this phenomenon in a superconductor-quantum-spin-Hall-insulator-magnetic-insulator hybrid system.

Modification of the quantum mechanical flux formula for electron-hydrogen ionization through Bohm's velocity field

NASA Astrophysics Data System (ADS)

Randazzo, J. M.; Ancarani, L. U.

2015-12-01

For the single differential cross section (SDCS) for hydrogen ionization by electron impact (e -H problem), we propose a correction to the flux formula given by R. Peterkop [Theory of Ionization of Atoms by Electron Impact (Colorado Associated University Press, Boulder, 1977)]. The modification is based on an alternative way of defining the kinetic energy fraction, using Bohm's definition of velocities instead of the usual asymptotic kinematical, or geometrical, approximation. It turns out that the solution-dependent, modified energy fraction is equally related to the components of the probability flux. Compared to what is usually observed, the correction yields a finite and well-behaved SDCS value in the asymmetrical situation where one of the continuum electrons carries all the energy while the other has zero energy. We also discuss, within the S -wave model of the e -H ionization process, the continuity of the SDCS derivative at the equal energy sharing point, a property not so clearly observed in published benchmark results obtained with integral and S -matrix formulas with unequal final states.

Quasi-chemical theory of F-(aq): The "no split occupancies rule" revisited

NASA Astrophysics Data System (ADS)

Chaudhari, Mangesh I.; Rempe, Susan B.; Pratt, Lawrence R.

2017-10-01

We use ab initio molecular dynamics (AIMD) calculations and quasi-chemical theory (QCT) to study the inner-shell structure of F-(aq) and to evaluate that single-ion free energy under standard conditions. Following the "no split occupancies" rule, QCT calculations yield a free energy value of -101 kcal/mol under these conditions, in encouraging agreement with tabulated values (-111 kcal/mol). The AIMD calculations served only to guide the definition of an effective inner-shell constraint. QCT naturally includes quantum mechanical effects that can be concerning in more primitive calculations, including electronic polarizability and induction, electron density transfer, electron correlation, molecular/atomic cooperative interactions generally, molecular flexibility, and zero-point motion. No direct assessment of the contribution of dispersion contributions to the internal energies has been attempted here, however. We anticipate that other aqueous halide ions might be treated successfully with QCT, provided that the structure of the underlying statistical mechanical theory is absorbed, i.e., that the "no split occupancies" rule is recognized.

Communication: Isotopic effects on tunneling motions in the water trimer.

PubMed

Videla, Pablo E; Rossky, Peter J; Laria, D

2016-02-14

We present results of ring polymer molecular dynamics simulations that shed light on the effects of nuclear quantum fluctuations on tunneling motions in cyclic [H2O]3 and [D2O]3, at the representative temperature of T = 75 K. In particular, we focus attention on free energies associated with two key isomerization processes: The first one corresponds to flipping transitions of dangling OH bonds, between up and down positions with respect to the O-O-O plane of the cluster; the second involves the interchange between connecting and dangling hydrogen bond character of the H-atoms in a tagged water molecule. Zero point energy and tunneling effects lead to sensible reductions of the free energy barriers. Due to the lighter nature of the H nuclei, these modifications are more marked in [H2O]3 than in [D2O]3. Estimates of the characteristic time scales describing the flipping transitions are consistent with those predicted based on standard transition-state-approximation arguments.

Quantum dynamics of hydrogen atoms on graphene. II. Sticking.

PubMed

Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H; Burghardt, Irene; Martinazzo, Rocco

2015-09-28

Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (∼0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

Quantum dynamics of hydrogen atoms on graphene. II. Sticking

NASA Astrophysics Data System (ADS)

Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H.; Burghardt, Irene; Martinazzo, Rocco

2015-09-01

Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (˜0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

Phase stability of TiO 2 polymorphs from diffusion Quantum Monte Carlo

DOE PAGES

Luo, Ye; Benali, Anouar; Shulenburger, Luke; ...

2016-11-24

Titanium dioxide, TiO 2, has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of applications utilize the naturally existing phases: rutile, anatase and brookite. In spite of the simple form of TiO 2 and its wide uses, there is long- standing disagreement between theory and experiment on the energetic ordering of these phases that has never been resolved. We present the first analysis of phase stability at zero temperature using the highly accurate many-body fixed node diffusion Quantum Monte Carlo (QMC) method. We include temperature effects by calculating the Helmholtz free energy includingmore » both internal energy corrected by QMC and vibrational contributions from phonon calculations within the quasi harmonic approximation via density functional perturbation theory. Our QMC calculations find that anatase is the most stable phase at zero temperature, consistent with many previous mean- field calculations. Furthermore, at elevated temperatures, rutile becomes the most stable phase. For all finite temperatures, brookite is always the least stable phase.« less

An assessment of mean-field mixed semiclassical approaches: Equilibrium populations and algorithm stability

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

Bellonzi, Nicole; Jain, Amber; Subotnik, Joseph E.

2016-04-21

We study several recent mean-field semiclassical dynamics methods, focusing on the ability to recover detailed balance for long time (equilibrium) populations. We focus especially on Miller and Cotton’s [J. Phys. Chem. A 117, 7190 (2013)] suggestion to include both zero point electronic energy and windowing on top of Ehrenfest dynamics. We investigate three regimes: harmonic surfaces with weak electronic coupling, harmonic surfaces with strong electronic coupling, and anharmonic surfaces with weak electronic coupling. In most cases, recent additions to Ehrenfest dynamics are a strong improvement upon mean-field theory. However, for methods that include zero point electronic energy, we show thatmore » anharmonic potential energy surfaces often lead to numerical instabilities, as caused by negative populations and forces. We also show that, though the effect of negative forces can appear hidden in harmonic systems, the resulting equilibrium limits do remain dependent on any windowing and zero point energy parameters.« less

Quantum critical scaling in beta-YbAlB4 and theoretical implications

NASA Astrophysics Data System (ADS)

Nevidomskyy, Andriy

2012-02-01

Emergent phenomena in quantum materials are subject of intense experimental and theoretical research at present. A wonderful example thereof are the sister phases of YbAlB4 - a newly discovered heavy fermion material [1]. While one phase (α-YbAlB4) is a heavy Fermi liquid, its sibling β-YbAlB4 is quantum critical, supporting an unconventional superconductivity with a tiny transition temperature of ˜80 mK. Latest experiments [2] uncover the quantum critical T/B-scaling in β-YbAlB4 and prove that superconductivity emerges from a strange metal governed by an extremely fragile quantum criticality, which apparently occurs at zero field, without any external tuning. Here, we will present a theoretical perspective on the quantum critical scaling in β-YbAlB4 and will show that the critical exponents can be derived from the nodal structure of the hybridization matrix between Yb f-band and the conduction electrons. It follows that the free energy at low temperatures can be written in a scaling form F[(kBT)^2 + (gμBB)^2]^3/4, which predicts the divergent Sommerfeld coefficient γ and quasi-particle effective mass as B->0: γ˜m^*/m B-1/2. This is indeed observed in the experiment [1,2], which places a tiny upper bound on the critical magnetic field Bc<0.2 mT. We will discuss theoritical implications of this fragile intrinsic quantum criticality in β-YbAlB4 and discuss the possibility of a quantum critical phase, rather than a quantum critical point, in this material. [1] S. Nakatsuji et al., Nature Physics 4, 603 (2008). [2] Y. Matsumoto, S. Nakatsuji, K. Kuga, Y. Karaki, Y. Shimura, T. Sakakibara, A. H. Nevidomskyy, and P. Coleman, Science 331, 316 (2011).

Parafermionic zero modes in gapless edge states

NASA Astrophysics Data System (ADS)

Clarke, David

It has been recently demonstrated1 that Majorana zero modes may occur in the gapless edge of Abelian quantum Hall states at a boundary between different edge phases bordering the same bulk. Such a zero mode is guaranteed to occur when an edge phase that supports fermionic excitations borders one that does not. Here we generalize to the non-charge conserving case such as may occur when a superconductor abuts the quantum Hall edge. We find that not only Majorana zero modes, but their ℤN generalizations (known as parafermionic zero modes) may occur at boundaries between edge phases in a fractional quantum Hall state. In particular, we find thst the ν = 1 / 3 fractional quantum Hall state supports topologically distinct edge phases separated by ℤ3 parafermionic zero modes when charge conservation is broken. Paradoxically, an arrangement of phases can be made such that only an odd number of localized parafermionic zero modes occur around the edge of a quantum Hall droplet. Such an arrangement is not allowed in a gapped system, but here the paradox is resolved due to an extended zero mode in the edge spectrum. LPS-MPO-CMTC, JQI-NSF-PFC, Microsoft Station Q.

Melting of Boltzmann particles in different 2D trapping potential

NASA Astrophysics Data System (ADS)

Bhattacharya, Dyuti; Filinov, Alexei; Ghosal, Amit; Bonitz, Michael

2015-03-01

We analyze the quantum melting of two dimensional Wigner solid in several confined geometries and compare them with corresponding thermal melting in a purely classical system. Our results show that the geometry play little role in deciding the crossover quantum parameter nX, as the effects from boundary is well screened by the quantum zero point motion. The unique phase diagram in the plane of thermal and quantum fluctuations determined from independent melting criteria separates out the Wigner molecule ``phase'' from the classical and quantum ``liquids''. An intriguing signature of weakening liquidity with increasing temperature T have been found in the extreme quantum regime (n). This crossover is associated with production of defects, just like in case of thermal melting, though the role of them in determining the mechanism of the crossover appears different. Our study will help comprehending melting in a variety of experimental realization of confined system - from quantum dots to complex plasma.

Search for anisotropy in the Debye-Waller factor of HCP solid 4He

NASA Astrophysics Data System (ADS)

Barnes, Ashleigh L.; Hinde, Robert J.

2016-02-01

The properties of hexagonal close packed (hcp) solid 4He are dominated by large atomic zero point motions. An accurate description of these motions is therefore necessary in order to accurately calculate the properties of the system, such as the Debye-Waller (DW) factors. A recent neutron scattering experiment reported significant anisotropy in the in-plane and out-of-plane DW factors for hcp solid 4He at low temperatures, where thermal effects are negligible and only zero-point motions are expected to contribute. By contrast, no such anisotropy was observed either in earlier experiments or in path integral Monte Carlo (PIMC) simulations of solid hcp 4He. However, the earlier experiments and the PIMC simulations were both carried out at higher temperatures where thermal effects could be substantial. We seek to understand the cause of this discrepancy through variational quantum Monte Carlo simulations utilizing an accurate pair potential and a modified trial wavefunction which allows for anisotropy. Near the melting density, we find no anisotropy in an ideal hcp 4He crystal. A theoretical equation of state is derived from the calculated energies of the ideal crystal over a range of molar volumes from 7.88 to 21.3 cm3, and is found to be in good qualitative agreement with experimental data.

Quantum effects and anharmonicity in the H2-Li+-benzene complex: A model for hydrogen storage materials

NASA Astrophysics Data System (ADS)

Kolmann, Stephen J.; D'Arcy, Jordan H.; Jordan, Meredith J. T.

2013-12-01

Quantum and anharmonic effects are investigated in H2-Li+-benzene, a model for hydrogen adsorption in metal-organic frameworks and carbon-based materials. Three- and 8-dimensional quantum diffusion Monte Carlo (QDMC) and rigid-body diffusion Monte Carlo (RBDMC) simulations are performed on potential energy surfaces interpolated from electronic structure calculations at the M05-2X/6-31+G(d,p) and M05-2X/6-311+G(2df,p) levels of theory using a three-dimensional spline or a modified Shepard interpolation. These calculations investigate the intermolecular interactions in this system, with three- and 8-dimensional 0 K H2 binding enthalpy estimates, ΔHbind (0 K), being 16.5 kJ mol-1 and 12.4 kJ mol-1, respectively: 0.1 and 0.6 kJ mol-1 higher than harmonic values. Zero-point energy effects are 35% of the value of ΔHbind (0 K) at M05-2X/6-311+G(2df,p) and cannot be neglected; uncorrected electronic binding energies overestimate ΔHbind (0 K) by at least 6 kJ mol-1. Harmonic intermolecular binding enthalpies can be corrected by treating the H2 "helicopter" and "ferris wheel" rotations as free and hindered rotations, respectively. These simple corrections yield results within 2% of the 8-dimensional anharmonic calculations. Nuclear ground state probability density histograms obtained from the QDMC and RBDMC simulations indicate the H2 molecule is delocalized above the Li+-benzene system at 0 K.

Experimental benchmarking of quantum control in zero-field nuclear magnetic resonance.

PubMed

Jiang, Min; Wu, Teng; Blanchard, John W; Feng, Guanru; Peng, Xinhua; Budker, Dmitry

2018-06-01

Demonstration of coherent control and characterization of the control fidelity is important for the development of quantum architectures such as nuclear magnetic resonance (NMR). We introduce an experimental approach to realize universal quantum control, and benchmarking thereof, in zero-field NMR, an analog of conventional high-field NMR that features less-constrained spin dynamics. We design a composite pulse technique for both arbitrary one-spin rotations and a two-spin controlled-not (CNOT) gate in a heteronuclear two-spin system at zero field, which experimentally demonstrates universal quantum control in such a system. Moreover, using quantum information-inspired randomized benchmarking and partial quantum process tomography, we evaluate the quality of the control, achieving single-spin control for 13 C with an average fidelity of 0.9960(2) and two-spin control via a CNOT gate with a fidelity of 0.9877(2). Our method can also be extended to more general multispin heteronuclear systems at zero field. The realization of universal quantum control in zero-field NMR is important for quantum state/coherence preparation, pulse sequence design, and is an essential step toward applications to materials science, chemical analysis, and fundamental physics.

Experimental benchmarking of quantum control in zero-field nuclear magnetic resonance

PubMed Central

Feng, Guanru

2018-01-01

Demonstration of coherent control and characterization of the control fidelity is important for the development of quantum architectures such as nuclear magnetic resonance (NMR). We introduce an experimental approach to realize universal quantum control, and benchmarking thereof, in zero-field NMR, an analog of conventional high-field NMR that features less-constrained spin dynamics. We design a composite pulse technique for both arbitrary one-spin rotations and a two-spin controlled-not (CNOT) gate in a heteronuclear two-spin system at zero field, which experimentally demonstrates universal quantum control in such a system. Moreover, using quantum information–inspired randomized benchmarking and partial quantum process tomography, we evaluate the quality of the control, achieving single-spin control for 13C with an average fidelity of 0.9960(2) and two-spin control via a CNOT gate with a fidelity of 0.9877(2). Our method can also be extended to more general multispin heteronuclear systems at zero field. The realization of universal quantum control in zero-field NMR is important for quantum state/coherence preparation, pulse sequence design, and is an essential step toward applications to materials science, chemical analysis, and fundamental physics. PMID:29922714

Comment on ‘The paradoxical zero reflection at zero energy’

NASA Astrophysics Data System (ADS)

van Dijk, W.; Nogami, Y.

2017-05-01

We point out that the anomalous threshold effect in one dimension occurs when the reflection probability at zero energy R(0) has some other value than unity, rather than R(0)=0 or R(0)\\ll 1 as implied by Ahmed et al in their paper entitled ‘The paradoxical zero reflection at zero energy’ (2017 Eur. J. Phys. 38 025401).

Quantum chaos for nonstandard symmetry classes in the Feingold-Peres model of coupled tops

NASA Astrophysics Data System (ADS)

Fan, Yiyun; Gnutzmann, Sven; Liang, Yuqi

2017-12-01

We consider two coupled quantum tops with angular momentum vectors L and M . The coupling Hamiltonian defines the Feingold-Peres model, which is a known paradigm of quantum chaos. We show that this model has a nonstandard symmetry with respect to the Altland-Zirnbauer tenfold symmetry classification of quantum systems, which extends the well-known threefold way of Wigner and Dyson (referred to as "standard" symmetry classes here). We identify the nonstandard symmetry classes BD I0 (chiral orthogonal class with no zero modes), BD I1 (chiral orthogonal class with one zero mode), and C I (antichiral orthogonal class) as well as the standard symmetry class A I (orthogonal class). We numerically analyze the specific spectral quantum signatures of chaos related to the nonstandard symmetries. In the microscopic density of states and in the distribution of the lowest positive energy eigenvalue, we show that the Feingold-Peres model follows the predictions of the Gaussian ensembles of random-matrix theory in the appropriate symmetry class if the corresponding classical dynamics is chaotic. In a crossover to mixed and near-integrable classical dynamics, we show that these signatures disappear or strongly change.

Quantum chaos for nonstandard symmetry classes in the Feingold-Peres model of coupled tops.

PubMed

Fan, Yiyun; Gnutzmann, Sven; Liang, Yuqi

2017-12-01

We consider two coupled quantum tops with angular momentum vectors L and M. The coupling Hamiltonian defines the Feingold-Peres model, which is a known paradigm of quantum chaos. We show that this model has a nonstandard symmetry with respect to the Altland-Zirnbauer tenfold symmetry classification of quantum systems, which extends the well-known threefold way of Wigner and Dyson (referred to as "standard" symmetry classes here). We identify the nonstandard symmetry classes BDI_{0} (chiral orthogonal class with no zero modes), BDI_{1} (chiral orthogonal class with one zero mode), and CI (antichiral orthogonal class) as well as the standard symmetry class AI (orthogonal class). We numerically analyze the specific spectral quantum signatures of chaos related to the nonstandard symmetries. In the microscopic density of states and in the distribution of the lowest positive energy eigenvalue, we show that the Feingold-Peres model follows the predictions of the Gaussian ensembles of random-matrix theory in the appropriate symmetry class if the corresponding classical dynamics is chaotic. In a crossover to mixed and near-integrable classical dynamics, we show that these signatures disappear or strongly change.

Quantum propagation in single mode fiber

NASA Technical Reports Server (NTRS)

Joneckis, Lance G.; Shapiro, Jeffrey H.

1994-01-01

This paper presents a theory for quantum light propagation in a single-mode fiber which includes the effects of the Kerr nonlinearity, group-velocity dispersion, and linear loss. The theory reproduces the results of classical self-phase modulation, quantum four-wave mixing, and classical solution physics, within their respective regions of validity. It demonstrates the crucial role played by the Kerr-effect material time constant, in limiting the quantum phase shifts caused by the broadband zero-point fluctuations that accompany any quantized input field. Operator moment equations - approximated, numerically, via a terminated cumulant expansion - are used to obtain results for homodyne-measurement noise spectra when dispersion is negligible. More complicated forms of these equations can be used to incorporate dispersion into the noise calculations.

Topology versus Anderson localization: Nonperturbative solutions in one dimension

NASA Astrophysics Data System (ADS)

Altland, Alexander; Bagrets, Dmitry; Kamenev, Alex

2015-02-01

We present an analytic theory of quantum criticality in quasi-one-dimensional topological Anderson insulators. We describe these systems in terms of two parameters (g ,χ ) representing localization and topological properties, respectively. Certain critical values of χ (half-integer for Z classes, or zero for Z2 classes) define phase boundaries between distinct topological sectors. Upon increasing system size, the two parameters exhibit flow similar to the celebrated two-parameter flow of the integer quantum Hall insulator. However, unlike the quantum Hall system, an exact analytical description of the entire phase diagram can be given in terms of the transfer-matrix solution of corresponding supersymmetric nonlinear sigma models. In Z2 classes we uncover a hidden supersymmetry, present at the quantum critical point.

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature.

PubMed

Litman, Yair; Donadio, Davide; Ceriotti, Michele; Rossi, Mariana

2018-03-14

Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQEs) influence the structural stability and the dynamical properties of these systems. In this work, we explore the impact of NQEs on the dissociation of water wires on stepped Pt(221) surfaces. By performing ab initio molecular dynamics simulations with van der Waals corrected density functional theory, we note that several competing minima for both intact and dissociated structures are accessible at finite temperatures, making it important to assess whether harmonic estimates of the quantum free energy are sufficient to determine the relative stability of the different states. We thus perform ab initio path integral molecular dynamics (PIMD) in order to calculate these contributions taking into account the conformational entropy and anharmonicities at finite temperatures. We propose that when adsorption is weak and NQEs on the substrate are negligible, PIMD simulations can be performed through a simple partition of the system, resulting in considerable computational savings. We then calculate the full contribution of NQEs to the free energies, including also anharmonic terms. We find that they result in an increase of up to 20% of the quantum contribution to the dissociation free energy compared with the harmonic estimates. We also find that the dissociation process has a negligible contribution from tunneling but is dominated by zero point energies, which can enhance the rate of dissociation by three orders of magnitude. Finally we highlight how both temperature and NQEs indirectly impact dipoles and the redistribution of electron density, causing work function changes of up to 0.4 eV with respect to static estimates. This quantitative determination of the change in the work function provides a possible approach to determine experimentally the most stable configurations of water oligomers on the stepped surfaces.

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

NASA Astrophysics Data System (ADS)

Litman, Yair; Donadio, Davide; Ceriotti, Michele; Rossi, Mariana

2018-03-01

Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQEs) influence the structural stability and the dynamical properties of these systems. In this work, we explore the impact of NQEs on the dissociation of water wires on stepped Pt(221) surfaces. By performing ab initio molecular dynamics simulations with van der Waals corrected density functional theory, we note that several competing minima for both intact and dissociated structures are accessible at finite temperatures, making it important to assess whether harmonic estimates of the quantum free energy are sufficient to determine the relative stability of the different states. We thus perform ab initio path integral molecular dynamics (PIMD) in order to calculate these contributions taking into account the conformational entropy and anharmonicities at finite temperatures. We propose that when adsorption is weak and NQEs on the substrate are negligible, PIMD simulations can be performed through a simple partition of the system, resulting in considerable computational savings. We then calculate the full contribution of NQEs to the free energies, including also anharmonic terms. We find that they result in an increase of up to 20% of the quantum contribution to the dissociation free energy compared with the harmonic estimates. We also find that the dissociation process has a negligible contribution from tunneling but is dominated by zero point energies, which can enhance the rate of dissociation by three orders of magnitude. Finally we highlight how both temperature and NQEs indirectly impact dipoles and the redistribution of electron density, causing work function changes of up to 0.4 eV with respect to static estimates. This quantitative determination of the change in the work function provides a possible approach to determine experimentally the most stable configurations of water oligomers on the stepped surfaces.

Zero Quantum Coherence in a Series of Covalent Spin-Correlated Radical Pairs.

PubMed

Nelson, Jordan N; Krzyaniak, Matthew D; Horwitz, Noah E; Rugg, Brandon K; Phelan, Brian T; Wasielewski, Michael R

2017-03-23

Photoinitiated subnanosecond electron transfer within covalently linked electron donor-acceptor molecules can result in the formation of a spin-correlated radical pair (SCRP) with a well-defined initial singlet spin configuration. Subsequent coherent mixing between the SCRP singlet and triplet m s = 0 spin states, the so-called zero quantum coherence (ZQC), is of potential interest in quantum information processing applications because the ZQC can be probed using pulse electron paramagnetic resonance (pulse-EPR) techniques. Here, pulse-EPR spectroscopy is utilized to examine the ZQC oscillation frequencies and ZQC dephasing in three structurally well-defined D-A systems. While transitions between the singlet and triplet m s = 0 spin states are formally forbidden (Δm s = 0), they can be addressed using specific microwave pulse turning angles to map information from the ZQC onto observable single quantum coherences. In addition, by using structural variations to tune the singlet-triplet energy gap, the ZQC frequencies determined for this series of molecules indicate a stronger dependence on the electronic g-factor than on electron-nuclear hyperfine interactions.

Changes in the zero-point energy of the protons as the source of the binding energy of water to A-phase DNA.

PubMed

Reiter, G F; Senesi, R; Mayers, J

2010-10-01

The measured changes in the zero-point kinetic energy of the protons are entirely responsible for the binding energy of water molecules to A phase DNA at the concentration of 6  water molecules/base pair. The changes in kinetic energy can be expected to be a significant contribution to the energy balance in intracellular biological processes and the properties of nano-confined water. The shape of the momentum distribution in the dehydrated A phase is consistent with coherent delocalization of some of the protons in a double well potential, with a separation of the wells of 0.2 Å.

Toward tailoring Majorana bound states in artificially constructed magnetic atom chains on elemental superconductors

PubMed Central

Thorwart, Michael

2018-01-01

Realizing Majorana bound states (MBS) in condensed matter systems is a key challenge on the way toward topological quantum computing. As a promising platform, one-dimensional magnetic chains on conventional superconductors were theoretically predicted to host MBS at the chain ends. We demonstrate a novel approach to design of model-type atomic-scale systems for studying MBS using single-atom manipulation techniques. Our artificially constructed atomic Fe chains on a Re surface exhibit spin spiral states and a remarkable enhancement of the local density of states at zero energy being strongly localized at the chain ends. Moreover, the zero-energy modes at the chain ends are shown to emerge and become stabilized with increasing chain length. Tight-binding model calculations based on parameters obtained from ab initio calculations corroborate that the system resides in the topological phase. Our work opens new pathways to design MBS in atomic-scale hybrid structures as a basis for fault-tolerant topological quantum computing. PMID:29756034

Toward tailoring Majorana bound states in artificially constructed magnetic atom chains on elemental superconductors.

PubMed

Kim, Howon; Palacio-Morales, Alexandra; Posske, Thore; Rózsa, Levente; Palotás, Krisztián; Szunyogh, László; Thorwart, Michael; Wiesendanger, Roland

2018-05-01

Realizing Majorana bound states (MBS) in condensed matter systems is a key challenge on the way toward topological quantum computing. As a promising platform, one-dimensional magnetic chains on conventional superconductors were theoretically predicted to host MBS at the chain ends. We demonstrate a novel approach to design of model-type atomic-scale systems for studying MBS using single-atom manipulation techniques. Our artificially constructed atomic Fe chains on a Re surface exhibit spin spiral states and a remarkable enhancement of the local density of states at zero energy being strongly localized at the chain ends. Moreover, the zero-energy modes at the chain ends are shown to emerge and become stabilized with increasing chain length. Tight-binding model calculations based on parameters obtained from ab initio calculations corroborate that the system resides in the topological phase. Our work opens new pathways to design MBS in atomic-scale hybrid structures as a basis for fault-tolerant topological quantum computing.

Hidden magnetism and quantum criticality in the heavy fermion superconductor CeRhIn5.

PubMed

Park, Tuson; Ronning, F; Yuan, H Q; Salamon, M B; Movshovich, R; Sarrao, J L; Thompson, J D

2006-03-02

With only a few exceptions that are well understood, conventional superconductivity does not coexist with long-range magnetic order (for example, ref. 1). Unconventional superconductivity, on the other hand, develops near a phase boundary separating magnetically ordered and magnetically disordered phases. A maximum in the superconducting transition temperature T(c) develops where this boundary extrapolates to zero Kelvin, suggesting that fluctuations associated with this magnetic quantum-critical point are essential for unconventional superconductivity. Invariably, though, unconventional superconductivity masks the magnetic phase boundary when T < T(c), preventing proof of a magnetic quantum-critical point. Here we report specific-heat measurements of the pressure-tuned unconventional superconductor CeRhIn5 in which we find a line of quantum-phase transitions induced inside the superconducting state by an applied magnetic field. This quantum-critical line separates a phase of coexisting antiferromagnetism and superconductivity from a purely unconventional superconducting phase, and terminates at a quantum tetracritical point where the magnetic field completely suppresses superconductivity. The T --> 0 K magnetic field-pressure phase diagram of CeRhIn5 is well described with a theoretical model developed to explain field-induced magnetism in the high-T(c) copper oxides, but in which a clear delineation of quantum-phase boundaries has not been possible. These experiments establish a common relationship among hidden magnetism, quantum criticality and unconventional superconductivity in copper oxides and heavy-electron systems such as CeRhIn5.

Experimental investigation of spin-orbit coupling in n-type PbTe quantum wells

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

Peres, M. L.; Monteiro, H. S.; Castro, S. de

2014-03-07

The spin-orbit coupling is studied experimentally in two PbTe quantum wells by means of weak antilocalization effect. Using the Hikami-Larkin-Nagaoka model through a computational global optimization procedure, we extracted the spin-orbit and inelastic scattering times and estimated the strength of the zero field spin-splitting energy Δ{sub so}. The values of Δ{sub so} are linearly dependent on the Fermi wave vector (k{sub F}) confirming theoretical predictions of the existence of large spin-orbit coupling in IV-VI quantum wells originated from pure Rashba effect.

Effect of Chlorine Substitution on Sulfide Reactivity with OH Radicals

DTIC Science & Technology

2008-09-01

Single point energy: MP2/6-311+G(3df,2p) (LRG) • Zero Point Energy from a vibrational frequency analysis: MP2/6-31++G** ( ZPE ) • Extrapolated energy...E(QCI) + E(LARG) – E(SML) + ZPE • Characterize the TS • Use a three-point fit methodology – fit a harmonic potential to three CCSD single point

Entropic Barriers for Two-Dimensional Quantum Memories

NASA Astrophysics Data System (ADS)

Brown, Benjamin J.; Al-Shimary, Abbas; Pachos, Jiannis K.

2014-03-01

Comprehensive no-go theorems show that information encoded over local two-dimensional topologically ordered systems cannot support macroscopic energy barriers, and hence will not maintain stable quantum information at finite temperatures for macroscopic time scales. However, it is still well motivated to study low-dimensional quantum memories due to their experimental amenability. Here we introduce a grid of defect lines to Kitaev's quantum double model where different anyonic excitations carry different masses. This setting produces a complex energy landscape which entropically suppresses the diffusion of excitations that cause logical errors. We show numerically that entropically suppressed errors give rise to superexponential inverse temperature scaling and polynomial system size scaling for small system sizes over a low-temperature regime. Curiously, these entropic effects are not present below a certain low temperature. We show that we can vary the system to modify this bound and potentially extend the described effects to zero temperature.

Quantum rewinding via phase estimation

NASA Astrophysics Data System (ADS)

Tabia, Gelo Noel

2015-03-01

In cryptography, the notion of a zero-knowledge proof was introduced by Goldwasser, Micali, and Rackoff. An interactive proof system is said to be zero-knowledge if any verifier interacting with an honest prover learns nothing beyond the validity of the statement being proven. With recent advances in quantum information technologies, it has become interesting to ask if classical zero-knowledge proof systems remain secure against adversaries with quantum computers. The standard approach to show the zero-knowledge property involves constructing a simulator for a malicious verifier that can be rewinded to a previous step when the simulation fails. In the quantum setting, the simulator can be described by a quantum circuit that takes an arbitrary quantum state as auxiliary input but rewinding becomes a nontrivial issue. Watrous proposed a quantum rewinding technique in the case where the simulation's success probability is independent of the auxiliary input. Here I present a more general quantum rewinding scheme that employs the quantum phase estimation algorithm. This work was funded by institutional research grant IUT2-1 from the Estonian Research Council and by the European Union through the European Regional Development Fund.

Ferromagnetic quantum critical point in the heavy-fermion metal YbNi4(P(1-x)As(x))2.

PubMed

Steppke, Alexander; Küchler, Robert; Lausberg, Stefan; Lengyel, Edit; Steinke, Lucia; Borth, Robert; Lühmann, Thomas; Krellner, Cornelius; Nicklas, Michael; Geibel, Christoph; Steglich, Frank; Brando, Manuel

2013-02-22

Unconventional superconductivity and other previously unknown phases of matter exist in the vicinity of a quantum critical point (QCP): a continuous phase change of matter at absolute zero. Intensive theoretical and experimental investigations on itinerant systems have shown that metallic ferromagnets tend to develop via either a first-order phase transition or through the formation of intermediate superconducting or inhomogeneous magnetic phases. Here, through precision low-temperature measurements, we show that the Grüneisen ratio of the heavy fermion metallic ferromagnet YbNi(4)(P(0.92)As(0.08))(2) diverges upon cooling to T = 0, indicating a ferromagnetic QCP. Our observation that this kind of instability, which is forbidden in d-electron metals, occurs in a heavy fermion system will have a large impact on the studies of quantum critical materials.

Quantum criticality and nodal superconductivity in the FeAs-based superconductor KFe2As2.

PubMed

Dong, J K; Zhou, S Y; Guan, T Y; Zhang, H; Dai, Y F; Qiu, X; Wang, X F; He, Y; Chen, X H; Li, S Y

2010-02-26

The in-plane resistivity rho and thermal conductivity kappa of the FeAs-based superconductor KFe2As2 single crystal were measured down to 50 mK. We observe non-Fermi-liquid behavior rho(T) approximately T{1.5} at H{c{2}}=5 T, and the development of a Fermi liquid state with rho(T) approximately T{2} when further increasing the field. This suggests a field-induced quantum critical point, occurring at the superconducting upper critical field H{c{2}}. In zero field, there is a large residual linear term kappa{0}/T, and the field dependence of kappa_{0}/T mimics that in d-wave cuprate superconductors. This indicates that the superconducting gaps in KFe2As2 have nodes, likely d-wave symmetry. Such a nodal superconductivity is attributed to the antiferromagnetic spin fluctuations near the quantum critical point.

Laplace-Runge-Lenz vector in quantum mechanics in noncommutative space

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

Gáliková, Veronika; Kováčik, Samuel; Prešnajder, Peter

2013-12-15

The main point of this paper is to examine a “hidden” dynamical symmetry connected with the conservation of Laplace-Runge-Lenz vector (LRL) in the hydrogen atom problem solved by means of non-commutative quantum mechanics (NCQM). The basic features of NCQM will be introduced to the reader, the key one being the fact that the notion of a point, or a zero distance in the considered configuration space, is abandoned and replaced with a “fuzzy” structure in such a way that the rotational invariance is preserved. The main facts about the conservation of LRL vector in both classical and quantum theory willmore » be reviewed. Finally, we will search for an analogy in the NCQM, provide our results and their comparison with the QM predictions. The key notions we are going to deal with are non-commutative space, Coulomb-Kepler problem, and symmetry.« less

Weak phase stiffness and nature of the quantum critical point in underdoped cuprates

DOE PAGES

Yildirim, Yucel; Ku, Wei

2015-11-02

We demonstrate that the zero-temperature superconducting phase diagram of underdoped cuprates can be quantitatively understood in the strong binding limit, using only the experimental spectral function of the “normal” pseudogap phase without any free parameter. In the prototypical (La 1–xSr x) 2CuO 4, a kinetics-driven d-wave superconductivity is obtained above the critical doping δ c ~ 5.2%, below which complete loss of superfluidity results from local quantum fluctuation involving local p-wave pairs. Near the critical doping, an enormous mass enhancement of the local pairs is found responsible for the observed rapid decrease of phase stiffness. Lastly, a striking mass divergencemore » is predicted at δ c that dictates the occurrence of the observed quantum critical point and the abrupt suppression of the Nernst effects in the nearby region.« less

Nothing From Everything- A Unified Theory

NASA Astrophysics Data System (ADS)

Mehra, Vijay Kumar

2016-07-01

Nothing From Everything-A Unified Theory is a philosophical insight into principles of nature through principle of complementary spontaneity and principle of vertical continuity. This work is intended to explain various cosmological phenomena in light of behaviour of particles in range of their respective and relative speed of light. This theory explains creation of Universe from nothing or zero spacetime through scalar energy field collapsing into Higgs field resulting into giving mass to various particles. The energy particles taking origin from nothing while moving away from zero space-time would create space-time of their own order because energy/matter needs space to exist. The particles while moving away from zero space-time would end up in breaking symmetry of matter/energy at their mass infinity (highest possible mass of any particle, which is function of speed of spin). This break in symmetry would lead to curving of particles upon themselves and hence would lead to creation of antiparticles going back in time towards zero spacetime. Therefore the Universe could have been created by alternate layers of particles and antiparticles and also alternate layers of matter and antimatter with decelerating speed of light, which would lead to creation a closed and flat Universe. With increase in mass of Universe (creation of more and more Universe's matter from nothing), the gravitational force of Universe is bound to increase and hence with quantum by quantum increase in gravity, it would apply brakes on relative speed of photon/light out of its reference frame or designated space and hence speed of photon would decrease. If closed and flat Universe was created with decelerating speed of light, then such Universe is bound to contract back with accelerating speed of light which would have inverse impact on gravitational constant across various spacetime zones of Universe. And hence mass bodies would drift away spontaneously purely on basis and proportional to distance square between mass bodies with accelerating speed of light, but in actual such Universe would be contracting rather than expanding. Furthermore, this theory explains how particles (when moving away from zero space-time) acquire spin, whose force vector acts centrifugally and neutralizes the quantum gravitational force of particle which acts centripetally. While in case of antiparticles both spin force and gravitational force acts towards centre of particles and they are bound to create singularity of zero spacetime. This theory further explains motion of photon/anti-photon in light of space displacement. The time is nothing but is a measure of rate of space displacement. Where there is no space displacement, there is no time. Any force, like gravity, which acts against space displacement must act against time and hence such forces would lead to slowing of time. This theory further explains about curvature of space-time, relative existence of time orders across Universe, black holes including atomic black holes, other Universes, virtual Universe, time travel, existence of life on other planets, numbers of Universe which govern dynamics of Universe, quantum of Universe i.e. existence of particle-antiparticle in space-time and relation of particles with Higgs field, origin of spin and charge of particles, reason for uncertainty principle and Pauli's exclusion principle, space-time dimensions, and other relevant topics of Astrophysics and quantum Physics.

Quantum chemical modeling of zeolite-catalyzed methylation reactions: toward chemical accuracy for barriers.

PubMed

Svelle, Stian; Tuma, Christian; Rozanska, Xavier; Kerber, Torsten; Sauer, Joachim

2009-01-21

The methylation of ethene, propene, and t-2-butene by methanol over the acidic microporous H-ZSM-5 catalyst has been investigated by a range of computational methods. Density functional theory (DFT) with periodic boundary conditions (PBE functional) fails to describe the experimentally determined decrease of apparent energy barriers with the alkene size due to inadequate description of dispersion forces. Adding a damped dispersion term expressed as a parametrized sum over atom pair C(6) contributions leads to uniformly underestimated barriers due to self-interaction errors. A hybrid MP2:DFT scheme is presented that combines MP2 energy calculations on a series of cluster models of increasing size with periodic DFT calculations, which allows extrapolation to the periodic MP2 limit. Additionally, errors caused by the use of finite basis sets, contributions of higher order correlation effects, zero-point vibrational energy, and thermal contributions to the enthalpy were evaluated and added to the "periodic" MP2 estimate. This multistep approach leads to enthalpy barriers at 623 K of 104, 77, and 48 kJ/mol for ethene, propene, and t-2-butene, respectively, which deviate from the experimentally measured values by 0, +13, and +8 kJ/mol. Hence, enthalpy barriers can be calculated with near chemical accuracy, which constitutes significant progress in the quantum chemical modeling of reactions in heterogeneous catalysis in general and microporous zeolites in particular.

Localization and Symmetry Breaking in the Quantum Quasiperiodic Ising Glass

NASA Astrophysics Data System (ADS)

Chandran, A.; Laumann, C. R.

2017-07-01

Quasiperiodic modulation can prevent isolated quantum systems from equilibrating by localizing their degrees of freedom. In this article, we show that such systems can exhibit dynamically stable long-range orders forbidden in equilibrium. Specifically, we show that the interplay of symmetry breaking and localization in the quasiperiodic quantum Ising chain produces a quasiperiodic Ising glass stable at all energy densities. The glass order parameter vanishes with an essential singularity at the melting transition with no signatures in the equilibrium properties. The zero-temperature phase diagram is also surprisingly rich, consisting of paramagnetic, ferromagnetic, and quasiperiodically alternating ground-state phases with extended, localized, and critically delocalized low-energy excitations. The system exhibits an unusual quantum Ising transition whose properties are intermediate between those of the clean and infinite randomness Ising transitions. Many of these results follow from a geometric generalization of the Aubry-André duality that we develop. The quasiperiodic Ising glass may be realized in near-term quantum optical experiments.

The ground state magnetic moment and susceptibility of a two electron Gaussian quantum dot

NASA Astrophysics Data System (ADS)

Boda, Aalu; Chatterjee, Ashok

2018-04-01

The problem of two interacting electrons moving in a two-dimensional semiconductor quantum dot with Gaussian confinement under the influence of an external magnetic field is studied by using a method of numerical diagonalization of the Hamiltonian matrix with in the effective-mass approximation. The energy spectrum is calculated as a function of the magnetic field. We find the ground state magnetic moment and the magnetic susceptibility show zero temperature diamagnetic peaks due to exchange induced singlet-triplet oscillations. The position and the number of these peaks depend on the size of the quantum dot and also strength of the electro-electron interaction. The theory is applied to a GaAs quantum dot.

Competition H(D) Kinetic Isotope Effects in the Autoxidation of Hydrocarbons

PubMed Central

Muchalski, Hubert; Levonyak, Alexander J.; Xu, Libin; Ingold, Keith U.; Porter, Ned A.

2016-01-01

Hydrogen atom transfer is central to many important radical chain sequences. We report here a method for determination of both the primary and secondary isotope effects for symmetrical substrates by the use of NMR. Intramolecular competition reactions were carried out on substrates having an increasing number of deuterium atoms at symmetry-related sites. Products that arise from peroxyl radical abstraction at each position of the various substrates reflect the competition rates for H(D) abstraction. The primary KIE for autoxidation of tetralin was determined to be 15.9 ± 1.4, a value that exceeds the maximum predicted by differences in H(D) zero-point energies (~7) and strongly suggests that H atom abstraction by the peroxyl radical occurs with substantial quantum mechanical tunneling. PMID:25533605

Competition H(D) kinetic isotope effects in the autoxidation of hydrocarbons.

PubMed

Muchalski, Hubert; Levonyak, Alexander J; Xu, Libin; Ingold, Keith U; Porter, Ned A

2015-01-14

Hydrogen atom transfer is central to many important radical chain sequences. We report here a method for determination of both the primary and secondary isotope effects for symmetrical substrates by the use of NMR. Intramolecular competition reactions were carried out on substrates having an increasing number of deuterium atoms at symmetry-related sites. Products that arise from peroxyl radical abstraction at each position of the various substrates reflect the competition rates for H(D) abstraction. The primary KIE for autoxidation of tetralin was determined to be 15.9 ± 1.4, a value that exceeds the maximum predicted by differences in H(D) zero-point energies (∼7) and strongly suggests that H atom abstraction by the peroxyl radical occurs with substantial quantum mechanical tunneling.

Electronic States and Persistent Currents in Nanowire Quantum Ring

NASA Astrophysics Data System (ADS)

Kokurin, I. A.

2018-04-01

The new model of a quantum ring (QR) defined inside a nanowire (NW) is proposed. The one-particle Hamiltonian for electron in [111]-oriented NW QR is constructed taking into account both Rashba and Dresselhaus spin-orbit coupling (SOC). The energy levels as a function of magnetic field are found using the exact numerical diagonalization. The persistent currents (both charge and spin) are calculated. The specificity of SOC and arising anticrossings in energy spectrum lead to unusual features in persistent current behavior. The variation of magnetic field or carrier concentration by means of gate can lead to pure spin persistent current with the charge current being zero.

Nematic order on the surface of a three-dimensional topological insulator

NASA Astrophysics Data System (ADS)

Lundgren, Rex; Yerzhakov, Hennadii; Maciejko, Joseph

2017-12-01

We study the spontaneous breaking of rotational symmetry in the helical surface state of three-dimensional topological insulators due to strong electron-electron interactions, focusing on time-reversal invariant nematic order. Owing to the strongly spin-orbit coupled nature of the surface state, the nematic order parameter is linear in the electron momentum and necessarily involves the electron spin, in contrast with spin-degenerate nematic Fermi liquids. For a chemical potential at the Dirac point (zero doping), we find a first-order phase transition at zero temperature between isotropic and nematic Dirac semimetals. This extends to a thermal phase transition that changes from first to second order at a finite-temperature tricritical point. At finite doping, we find a transition between isotropic and nematic helical Fermi liquids that is second order even at zero temperature. Focusing on finite doping, we discuss various observable consequences of nematic order, such as anisotropies in transport and the spin susceptibility, the partial breakdown of spin-momentum locking, collective modes and induced spin fluctuations, and non-Fermi-liquid behavior at the quantum critical point and in the nematic phase.

Enhancement of pumped current in quantum dots

NASA Astrophysics Data System (ADS)

Ramos, Juan Pablo; Foa, Luis; Apel, Victor Marcelo; Orellana, Pedro

A direct current usually requires the application of a non-zero potential difference between source and drain, but on nanoscale systems (NSS) it is possible to obtain a non-zero current while the potential difference is zero. The effect is known as quantum charge pumping (QCP) and it is due to the interference provided by the existence of a time-dependent potential (TDP). QCP can be generated by a TDP in non-adiabatic limit. An example of this is a system composed by a ring with a dot embedded on it, under the application of an oscillating TDP. By the action of a magnetic field across the system, a pumped current is generated, since time reversal symmetry is broken. Decoherence is crucial, both from a scientific and technological point of view. In NSS it is expected that decoherence, among others things, decreases the QCP amplitude. In this context, we study what is the effect of a bath on the pumped current in our system. We find that for certain values of magnetic flux, the bath-system produce amplification of the pumped current.

A device adaptive inflow boundary condition for Wigner equations of quantum transport

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

Jiang, Haiyan; Lu, Tiao; Cai, Wei, E-mail: wcai@uncc.edu

2014-02-01

In this paper, an improved inflow boundary condition is proposed for Wigner equations in simulating a resonant tunneling diode (RTD), which takes into consideration the band structure of the device. The original Frensley inflow boundary condition prescribes the Wigner distribution function at the device boundary to be the semi-classical Fermi–Dirac distribution for free electrons in the device contacts without considering the effect of the quantum interaction inside the quantum device. The proposed device adaptive inflow boundary condition includes this effect by assigning the Wigner distribution to the value obtained from the Wigner transform of wave functions inside the device atmore » zero external bias voltage, thus including the dominant effect on the electron distribution in the contacts due to the device internal band energy profile. Numerical results on computing the electron density inside the RTD under various incident waves and non-zero bias conditions show much improvement by the new boundary condition over the traditional Frensley inflow boundary condition.« less

Quantum criticality of a spin-1 XY model with easy-plane single-ion anisotropy via a two-time Green function approach avoiding the Anderson-Callen decoupling

NASA Astrophysics Data System (ADS)

Mercaldo, M. T.; Rabuffo, I.; De Cesare, L.; Caramico D'Auria, A.

2016-04-01

In this work we study the quantum phase transition, the phase diagram and the quantum criticality induced by the easy-plane single-ion anisotropy in a d-dimensional quantum spin-1 XY model in absence of an external longitudinal magnetic field. We employ the two-time Green function method by avoiding the Anderson-Callen decoupling of spin operators at the same sites which is of doubtful accuracy. Following the original Devlin procedure we treat exactly the higher order single-site anisotropy Green functions and use Tyablikov-like decouplings for the exchange higher order ones. The related self-consistent equations appear suitable for an analysis of the thermodynamic properties at and around second order phase transition points. Remarkably, the equivalence between the microscopic spin model and the continuous O(2) -vector model with transverse-Ising model (TIM)-like dynamics, characterized by a dynamic critical exponent z=1, emerges at low temperatures close to the quantum critical point with the single-ion anisotropy parameter D as the non-thermal control parameter. The zero-temperature critic anisotropy parameter Dc is obtained for dimensionalities d > 1 as a function of the microscopic exchange coupling parameter and the related numerical data for different lattices are found to be in reasonable agreement with those obtained by means of alternative analytical and numerical methods. For d > 2, and in particular for d=3, we determine the finite-temperature critical line ending in the quantum critical point and the related TIM-like shift exponent, consistently with recent renormalization group predictions. The main crossover lines between different asymptotic regimes around the quantum critical point are also estimated providing a global phase diagram and a quantum criticality very similar to the conventional ones.

Quantum corrections in thermal states of fermions on anti-de Sitter space-time

NASA Astrophysics Data System (ADS)

Ambruş, Victor E.; Winstanley, Elizabeth

2017-12-01

We study the energy density and pressure of a relativistic thermal gas of massless fermions on four-dimensional Minkowski and anti-de Sitter space-times using relativistic kinetic theory. The corresponding quantum field theory quantities are given by components of the renormalized expectation value of the stress-energy tensor operator acting on a thermal state. On Minkowski space-time, the renormalized vacuum expectation value of the stress-energy tensor is by definition zero, while on anti-de Sitter space-time the vacuum contribution to this expectation value is in general nonzero. We compare the properties of the vacuum and thermal expectation values of the energy density and pressure for massless fermions and discuss the circumstances in which the thermal contribution dominates over the vacuum one.

Vibrational zero point energy for H-doped silicon

NASA Astrophysics Data System (ADS)

Karazhanov, S. Zh.; Ganchenkova, M.; Marstein, E. S.

2014-05-01

Most of the studies addressed to computations of hydrogen parameters in semiconductor systems, such as silicon, are performed at zero temperature T = 0 K and do not account for contribution of vibrational zero point energy (ZPE). For light weight atoms such as hydrogen (H), however, magnitude of this parameter might be not negligible. This Letter is devoted to clarify the importance of accounting the zero-point vibrations when analyzing hydrogen behavior in silicon and its effect on silicon electronic properties. For this, we estimate the ZPE for different locations and charge states of H in Si. We show that the main contribution to the ZPE is coming from vibrations along the Si-H bonds whereas contributions from other Si atoms apart from the direct Si-H bonds play no role. It is demonstrated that accounting the ZPE reduces the hydrogen formation energy by ˜0.17 eV meaning that neglecting ZPE at low temperatures one can underestimate hydrogen solubility by few orders of magnitude. In contrast, the effect of the ZPE on the ionization energy of H in Si is negligible. The results can have important implications for characterization of vibrational properties of Si by inelastic neutron scattering, as well as for theoretical estimations of H concentration in Si.

Binding Energy of Quantum Bound States in X-shaped Nanowire Intersection

DTIC Science & Technology

2014-01-01

α0)〉 = 3~2 mb2 ( 2α0 + 2 11 ) = 6~2 mb2 ( α0 + 1 11 ) = 1.058 ~2 ma2 ∆2 (111) The threshold energy is found to be Et = π2~2 2mw2 (112) Since the...energy (Eb) of the electron taking the threshold energy as zero level is given by Eb = −Emin = −1.058 ~2 ma2 ∆2 = −4.232 ~ 2 mw2 cos2(θ1 − θ2

Quantum spin liquids: a review.

PubMed

Savary, Lucile; Balents, Leon

2017-01-01

Quantum spin liquids may be considered 'quantum disordered' ground states of spin systems, in which zero-point fluctuations are so strong that they prevent conventional magnetic long-range order. More interestingly, quantum spin liquids are prototypical examples of ground states with massive many-body entanglement, which is of a degree sufficient to render these states distinct phases of matter. Their highly entangled nature imbues quantum spin liquids with unique physical aspects, such as non-local excitations, topological properties, and more. In this review, we discuss the nature of such phases and their properties based on paradigmatic models and general arguments, and introduce theoretical technology such as gauge theory and partons, which are conveniently used in the study of quantum spin liquids. An overview is given of the different types of quantum spin liquids and the models and theories used to describe them. We also provide a guide to the current status of experiments in relation to study quantum spin liquids, and to the diverse probes used therein.

The many faces of the quantum Liouville exponentials

NASA Astrophysics Data System (ADS)

Gervais, Jean-Loup; Schnittger, Jens

1994-01-01

First, it is proven that the three main operator approaches to the quantum Liouville exponentials—that is the one of Gervais-Neveu (more recently developed further by Gervais), Braaten-Curtright-Ghandour-Thorn, and Otto-Weigt—are equivalent since they are related by simple basis transformations in the Fock space of the free field depending upon the zero-mode only. Second, the GN-G expressions for quantum Liouville exponentials, where the U q( sl(2)) quantum-group structure is manifest, are shown to be given by q-binomial sums over powers of the chiral fields in the J = {1}/{2} representation. Third, the Liouville exponentials are expressed as operator tau functions, whose chiral expansion exhibits a q Gauss decomposition, which is the direct quantum analogue of the classical solution of Leznov and Saveliev. It involves q exponentials of quantum-group generators with group "parameters" equal to chiral components of the quantum metric. Fourth, we point out that the OPE of the J = {1}/{2} Liouville exponential provides the quantum version of the Hirota bilinear equation.

Zero field reversal probability in thermally assisted magnetization reversal

NASA Astrophysics Data System (ADS)

Prasetya, E. B.; Utari; Purnama, B.

2017-11-01

This paper discussed about zero field reversal probability in thermally assisted magnetization reversal (TAMR). Appearance of reversal probability in zero field investigated through micromagnetic simulation by solving stochastic Landau-Lifshitz-Gibert (LLG). The perpendicularly anisotropy magnetic dot of 50×50×20 nm3 is considered as single cell magnetic storage of magnetic random acces memory (MRAM). Thermally assisted magnetization reversal was performed by cooling writing process from near/almost Curie point to room temperature on 20 times runs for different randomly magnetized state. The results show that the probability reversal under zero magnetic field decreased with the increase of the energy barrier. The zero-field probability switching of 55% attained for energy barrier of 60 k B T and the reversal probability become zero noted at energy barrier of 2348 k B T. The higest zero-field switching probability of 55% attained for energy barrier of 60 k B T which corespond to magnetif field of 150 Oe for switching.

Fermion-induced quantum critical points.

PubMed

Li, Zi-Xiang; Jiang, Yi-Fan; Jian, Shao-Kai; Yao, Hong

2017-08-22

A unified theory of quantum critical points beyond the conventional Landau-Ginzburg-Wilson paradigm remains unknown. According to Landau cubic criterion, phase transitions should be first-order when cubic terms of order parameters are allowed by symmetry in the Landau-Ginzburg free energy. Here, from renormalization group analysis, we show that second-order quantum phase transitions can occur at such putatively first-order transitions in interacting two-dimensional Dirac semimetals. As such type of Landau-forbidden quantum critical points are induced by gapless fermions, we call them fermion-induced quantum critical points. We further introduce a microscopic model of SU(N) fermions on the honeycomb lattice featuring a transition between Dirac semimetals and Kekule valence bond solids. Remarkably, our large-scale sign-problem-free Majorana quantum Monte Carlo simulations show convincing evidences of a fermion-induced quantum critical points for N = 2, 3, 4, 5 and 6, consistent with the renormalization group analysis. We finally discuss possible experimental realizations of the fermion-induced quantum critical points in graphene and graphene-like materials.Quantum phase transitions are governed by Landau-Ginzburg theory and the exceptions are rare. Here, Li et al. propose a type of Landau-forbidden quantum critical points induced by gapless fermions in two-dimensional Dirac semimetals.

Environment-assisted Quantum Critical Effect for Excitation Energy Transfer in a LH2-type Trimer

NASA Astrophysics Data System (ADS)

Xu, Lan; Xu, Bo

2015-10-01

In this article, we are investigating excitation energy transfer (EET) in a basic unit cell of light-harvesting complex II (LH2), named a LH2-type trimer. Calculation of energy transfer efficiency (ETE) in the framework of non-Markovian environment is also implemented. With these achievements, we theoretically predict the environment-assisted quantum critical effect, where ETE exhibits a sudden change at the critical point of quantum phase transition (QPT) for the LH2-type trimer. It is found that highly efficient EET with nearly unit efficiency may occur in the vicinity of the critical point of QPT.

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO⁺(H₂O) cluster using accurate potential energy and dipole moment surfaces.

PubMed

Homayoon, Zahra

2014-09-28

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO(+)(H2O) cluster is reported. The PES is based on fitting of roughly 32,000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO(+)(H2O) and NO(+)(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO(+)(H2O) and NO(+)(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO(+)(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

NASA Astrophysics Data System (ADS)

Homayoon, Zahra

2014-09-01

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO+(H2O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO+(H2O) and NO+(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO+(H2O) and NO+(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO+(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

Higgs amplitude mode in a two-dimensional quantum antiferromagnet near the quantum critical point

NASA Astrophysics Data System (ADS)

Hong, Tao; Matsumoto, Masashige; Qiu, Yiming; Chen, Wangchun; Gentile, Thomas R.; Watson, Shannon; Awwadi, Firas F.; Turnbull, Mark M.; Dissanayake, Sachith E.; Agrawal, Harish; Toft-Petersen, Rasmus; Klemke, Bastian; Coester, Kris; Schmidt, Kai P.; Tennant, David A.

2017-07-01

Spontaneous symmetry-breaking quantum phase transitions play an essential role in condensed-matter physics. The collective excitations in the broken-symmetry phase near the quantum critical point can be characterized by fluctuations of phase and amplitude of the order parameter. The phase oscillations correspond to the massless Nambu-Goldstone modes whereas the massive amplitude mode, analogous to the Higgs boson in particle physics, is prone to decay into a pair of low-energy Nambu-Goldstone modes in low dimensions. Especially, observation of a Higgs amplitude mode in two dimensions is an outstanding experimental challenge. Here, using inelastic neutron scattering and applying the bond-operator theory, we directly and unambiguously identify the Higgs amplitude mode in a two-dimensional S = 1/2 quantum antiferromagnet C9H18N2CuBr4 near a quantum critical point in two dimensions. Owing to an anisotropic energy gap, it kinematically prevents such decay and the Higgs amplitude mode acquires an infinite lifetime.

Ground-state factorization and correlations with broken symmetry

NASA Astrophysics Data System (ADS)

Tomasello, B.; Rossini, D.; Hamma, A.; Amico, L.

2011-10-01

We show how the phenomenon of factorization in a quantum many-body system is of collective nature. To this aim we study the quantum discord Q in the one-dimensional XY model in a transverse field. We analyze the behavior of Q at both the critical point and at the non-critical factorizing field. The factorization is found to be governed by an exponential scaling law for Q. We also address the thermal effects fanning out from the anomalies occurring at zero temperature. Close to the quantum phase transition, Q exhibits a finite-temperature crossover with universal scaling behavior, while the factorization phenomenon results in a non-trivial pattern of correlations present at low temperature.

Direct observation of the Higgs amplitude mode in a two-dimensional quantum antiferromagnet near the quantum critical point

NASA Astrophysics Data System (ADS)

Hong, Tao; Matsumoto, M.; Qiu, Y.; Chen, W. C.; Gentile, T. R.; Watson, S.; Awwadi, F. F.; Turnbull, M. M.; Dissanayake, S. E.; Agrawal, H.; Toft-Petersen, R.; Klemke, B.; Coester, K.; Schmidt, K. P.; Tennant, D. A.

The emergence of low-energy excitations in the spontaneous symmetry-breaking quantum phase transitions can be characterized by fluctuations of phase and amplitude of the order parameter. The phase oscillations correspond to the massless Nambu-Goldstone (or transverse) modes whereas the massive amplitude (or longitudinal) mode, analogous to the Higgs boson in particle physics, is prone to decay into a pair of low-energy Nambu-Goldstone modes in low dimensions, which makes it experimentally difficult to detect Here, using inelastic neutron scattering and applying the bondoperator theory, we directly and unambiguously identify the Higgs amplitude mode in a two dimensional S = 1/2 quantum antiferromagnet C9H18N2CuBr4 near a quantum critical point in two dimensions. Owing to an anisotropic energy gap of the transverse spin excitation, it kinematically prevents such decay and the Higgs amplitude mode acquires an infinite life time.

Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy

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

Li, Tao E.; Nitzan, Abraham; Sukharev, Maxim

The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one- and three-dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. Here, we consider three flavors of mixed quantum-classical dynamics: (i) the classical path approximation (CPA), (ii) Ehrenfest dynamics, and (iii) symmetrical quasiclassical (SQC) dynamics. Our findings are as follows: (i) The CPA fails to recover a consistent description of spontaneous emission, (ii) a consistent “spontaneous” emission can be obtained from Ehrenfest dynamics, provided that one starts in an electronic superposition state, and (iii) spontaneous emission is always obtained using SQC dynamics. Using themore » SQC and Ehrenfest frameworks, we further calculate the dynamics following an incoming pulse, but here we find very different responses: SQC and Ehrenfest dynamics deviate sometimes strongly in the calculated rate of decay of the transient excited state. Nevertheless, our work confirms the earlier observations by Miller [J. Chem. Phys. 69, 2188 (1978)] that Ehrenfest dynamics can effectively describe some aspects of spontaneous emission and highlights interesting possibilities for studying light-matter interactions with semiclassical mechanics.« less

Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy

NASA Astrophysics Data System (ADS)

Li, Tao E.; Nitzan, Abraham; Sukharev, Maxim; Martinez, Todd; Chen, Hsing-Ta; Subotnik, Joseph E.

2018-03-01

The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one- and three-dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. We consider three flavors of mixed quantum-classical dynamics: (i) the classical path approximation (CPA), (ii) Ehrenfest dynamics, and (iii) symmetrical quasiclassical (SQC) dynamics. Our findings are as follows: (i) The CPA fails to recover a consistent description of spontaneous emission, (ii) a consistent "spontaneous" emission can be obtained from Ehrenfest dynamics, provided that one starts in an electronic superposition state, and (iii) spontaneous emission is always obtained using SQC dynamics. Using the SQC and Ehrenfest frameworks, we further calculate the dynamics following an incoming pulse, but here we find very different responses: SQC and Ehrenfest dynamics deviate sometimes strongly in the calculated rate of decay of the transient excited state. Nevertheless, our work confirms the earlier observations by Miller [J. Chem. Phys. 69, 2188 (1978), 10.1063/1.436793] that Ehrenfest dynamics can effectively describe some aspects of spontaneous emission and highlights interesting possibilities for studying light-matter interactions with semiclassical mechanics.

Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy

DOE PAGES

Li, Tao E.; Nitzan, Abraham; Sukharev, Maxim; ...

2018-03-12

The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one- and three-dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. Here, we consider three flavors of mixed quantum-classical dynamics: (i) the classical path approximation (CPA), (ii) Ehrenfest dynamics, and (iii) symmetrical quasiclassical (SQC) dynamics. Our findings are as follows: (i) The CPA fails to recover a consistent description of spontaneous emission, (ii) a consistent “spontaneous” emission can be obtained from Ehrenfest dynamics, provided that one starts in an electronic superposition state, and (iii) spontaneous emission is always obtained using SQC dynamics. Using themore » SQC and Ehrenfest frameworks, we further calculate the dynamics following an incoming pulse, but here we find very different responses: SQC and Ehrenfest dynamics deviate sometimes strongly in the calculated rate of decay of the transient excited state. Nevertheless, our work confirms the earlier observations by Miller [J. Chem. Phys. 69, 2188 (1978)] that Ehrenfest dynamics can effectively describe some aspects of spontaneous emission and highlights interesting possibilities for studying light-matter interactions with semiclassical mechanics.« less

Cautious revolutionaries: Maxwell, Planck, Hubble

NASA Astrophysics Data System (ADS)

Brush, Stephen G.

2002-02-01

Three scientists exemplified the cautious behavior that we might like all scientists to display: indeed, they were so critical of their own ideas that they risked losing credit for them. Nevertheless, they finally earned at least as much fame as they deserved, leaving historians to wonder about what they really believed. Maxwell initially rejected the kinetic theory of gases because two of its predictions disagreed with experiments; later he revived the theory, showed that one of those experiments had been misinterpreted, and eventually became known as one of the founders of the modern theory. Planck seems to have intended his 1900 quantum hypothesis as a mathematical device, not a physical discontinuity; later he limited it to the emission (not absorption) of radiation, thereby discovering ``zero-point energy.'' Eventually he accepted the physical quantum hypothesis and became known as its discoverer. Hubble (with Humason) established the distance-velocity law, which others used as a basis for the expanding universe theory; later he suggested that redshifts may not be due to motion and appeared to lean toward a static model in place of the expanding universe.

Quantum-Fluctuation Effects in the Transport Properties of Ultrathin Films of Disordered Superconductors above the Paramagnetic Limit

NASA Astrophysics Data System (ADS)

Khodas, M.; Levchenko, A.; Catelani, G.

2012-06-01

We study the transport in ultrathin disordered film near the quantum critical point induced by the Zeeman field. We calculate corrections to the normal state conductivity due to quantum pairing fluctuations. The fluctuation-induced transport is mediated by virtual rather than real quasiparticle excitations. We find that at zero temperature, where the corrections come from purely quantum fluctuations, the Aslamazov-Larkin paraconductivity term, the Maki-Thompson interference contribution, and the density of states effects are all of the same order. The total correction leads to the negative magnetoresistance. This result is in qualitative agreement with the recent transport observations in the parallel magnetic field of the homogeneously disordered amorphous films and superconducting two-dimensional electron gas realized at the oxide interfaces.

Reaction mechanism of guanidinoacetate methyltransferase, concerted or step-wise.

PubMed

Zhang, Xiaodong; Bruice, Thomas C

2006-10-31

We describe a quantum mechanics/molecular mechanics investigation of the guanidinoacetate methyltransferase catalyzed reaction, which shows that proton transfer from guanidinoacetate (GAA) to Asp-134 and methyl transfer from S-adenosyl-L-methionine (AdoMet) to GAA are concerted. By self-consistent-charge density functional tight binding/molecular mechanics, the bond lengths in the concerted mechanism's transition state are 1.26 A for both the OD1 (Asp-134)-H(E) (GAA) and H(E) (GAA)-N(E) (GAA) bonds, and 2.47 and 2.03 A for the S8 (AdoMet)-C9 (AdoMet) and C9 (AdoMet)-N(E) (GAA) bonds, respectively. The potential-energy barrier (DeltaE++) determined by single-point B3LYP/6-31+G*//MM is 18.9 kcal/mol. The contributions of the entropy (-TDeltaS++) and zero-point energy corrections Delta(ZPE)++ by normal mode analysis are 2.3 kcal/mol and -1.7 kcal/mol, respectively. Thus, the activation enthalpy of this concerted mechanism is predicted to be DeltaH++ = DeltaE++ plus Delta(ZPE)++ = 17.2 kcal/mol. The calculated free-energy barrier for the concerted mechanism is DeltaG++ = 19.5 kcal/mol, which is in excellent agreement with the value of 19.0 kcal/mol calculated from the experimental rate constant (3.8 +/- 0.2.min(-1)).

Microwave spectroscopic observation of distinct electron solid phases in wide quantum wells

NASA Astrophysics Data System (ADS)

Hatke, A. T.; Liu, Yang; Magill, B. A.; Moon, B. H.; Engel, L. W.; Shayegan, M.; Pfeiffer, L. N.; West, K. W.; Baldwin, K. W.

2014-06-01

In high magnetic fields, two-dimensional electron systems can form a number of phases in which interelectron repulsion plays the central role, since the kinetic energy is frozen out by Landau quantization. These phases include the well-known liquids of the fractional quantum Hall effect, as well as solid phases with broken spatial symmetry and crystalline order. Solids can occur at the low Landau-filling termination of the fractional quantum Hall effect series but also within integer quantum Hall effects. Here we present microwave spectroscopy studies of wide quantum wells that clearly reveal two distinct solid phases, hidden within what in d.c. transport would be the zero diagonal conductivity of an integer quantum-Hall-effect state. Explanation of these solids is not possible with the simple picture of a Wigner solid of ordinary (quasi) electrons or holes.

Chemical Dynamics Simulations of Intermolecular Energy Transfer: Azulene + N2 Collisions.

PubMed

Kim, Hyunsik; Paul, Amit K; Pratihar, Subha; Hase, William L

2016-07-14

Chemical dynamics simulations were performed to investigate collisional energy transfer from highly vibrationally excited azulene (Az*) in a N2 bath. The intermolecular potential between Az and N2, used for the simulations, was determined from MP2/6-31+G* ab initio calculations. Az* is prepared with an 87.5 kcal/mol excitation energy by using quantum microcanonical sampling, including its 95.7 kcal/mol zero-point energy. The average energy of Az* versus time, obtained from the simulations, shows different rates of Az* deactivation depending on the N2 bath density. Using the N2 bath density and Lennard-Jones collision number, the average energy transfer per collision ⟨ΔEc⟩ was obtained for Az* as it is collisionally relaxed. By comparing ⟨ΔEc⟩ versus the bath density, the single collision limiting density was found for energy transfer. The resulting ⟨ΔEc⟩, for an 87.5 kcal/mol excitation energy, is 0.30 ± 0.01 and 0.32 ± 0.01 kcal/mol for harmonic and anharmonic Az potentials, respectively. For comparison, the experimental value is 0.57 ± 0.11 kcal/mol. During Az* relaxation there is no appreciable energy transfer to Az translation and rotation, and the energy transfer is to the N2 bath.

Photonic simulation of topological superconductor edge state and zero-energy mode at a vortex

PubMed Central

Tan, Wei; Chen, Liang; Ji, Xia; Lin, Hai-Qing

2014-01-01

Photonic simulations of quantum Hall edge states and topological insulators have inspired considerable interest in recent years. Interestingly, there are theoretical predictions for another type of topological states in topological superconductors, but debates over their experimental observations still remain. Here we investigate the photonic analogue of the px + ipy model of topological superconductor. Two essential characteristics of topological superconductor, particle-hole symmetry and px + ipy pairing potentials, are well emulated in photonic systems. Its topological features are presented by chiral edge state and zero-energy mode at a vortex. This work may fertilize the study of photonic topological states, and open up the possibility for emulating wave behaviors in superconductors. PMID:25488408

Statistical thermodynamics of quantum Brownian motion: Construction of perpetuum mobile of the second kind

NASA Astrophysics Data System (ADS)

Nieuwenhuizen, Th. M.; Allahverdyan, A. E.

2002-09-01

The Brownian motion of a quantum particle in a harmonic confining potential and coupled to harmonic quantum thermal bath is exactly solvable. Though this system presents at high temperatures a pedagogic example to explain the laws of thermodynamics, it is shown that at low enough temperatures the stationary state is non-Gibbsian due to an entanglement with the bath. In physical terms, this happens when the cloud of bath modes around the particle starts to play a nontrivial role, namely, when the bath temperature T is smaller than the coupling energy. Indeed, equilibrium thermodynamics of the total system, particle plus bath, does not imply standard equilibrium thermodynamics for the particle itself at low T. Various formulations of the second law are found to be invalid at low T. First, the Clausius inequality can be violated, because heat can be extracted from the zero point energy of the cloud of bath modes. Second, when the width of the confining potential is suddenly changed, there occurs a relaxation to equilibrium during which the entropy production is partly negative. In this process the energy put on the particle does not relax monotonically, but oscillates between particle and bath, even in the limit of strong damping. Third, for nonadiabatic changes of system parameters the rate of energy dissipation can be negative, and, out of equilibrium, cyclic processes are possible which extract work from the bath. Conditions are put forward under which perpetuum mobility of the second kind, having one or several work extraction cycles, enter the realm of condensed matter physics. Fourth, it follows that the equivalence between different formulations of the second law (e.g., those by Clausius and Thomson) can be violated at low temperatures. These effects are the consequence of quantum entanglement in the presence of the slightly off-equilibrium nature of the thermal bath, and become important when the characteristic quantum time scale ħ/kBT is larger than or comparable to other time scales of the system. They show that there is no general consensus between standard thermodynamics and quantum mechanics. The known agreements occur only due to the weak coupling limit, which does not pertain to low temperatures. Experimental setups for testing the effects are discussed.

Statistical thermodynamics of quantum Brownian motion: construction of perpetuum mobile of the second kind.

PubMed

Nieuwenhuizen, Th M; Allahverdyan, A E

2002-09-01

The Brownian motion of a quantum particle in a harmonic confining potential and coupled to harmonic quantum thermal bath is exactly solvable. Though this system presents at high temperatures a pedagogic example to explain the laws of thermodynamics, it is shown that at low enough temperatures the stationary state is non-Gibbsian due to an entanglement with the bath. In physical terms, this happens when the cloud of bath modes around the particle starts to play a nontrivial role, namely, when the bath temperature T is smaller than the coupling energy. Indeed, equilibrium thermodynamics of the total system, particle plus bath, does not imply standard equilibrium thermodynamics for the particle itself at low T. Various formulations of the second law are found to be invalid at low T. First, the Clausius inequality can be violated, because heat can be extracted from the zero point energy of the cloud of bath modes. Second, when the width of the confining potential is suddenly changed, there occurs a relaxation to equilibrium during which the entropy production is partly negative. In this process the energy put on the particle does not relax monotonically, but oscillates between particle and bath, even in the limit of strong damping. Third, for nonadiabatic changes of system parameters the rate of energy dissipation can be negative, and, out of equilibrium, cyclic processes are possible which extract work from the bath. Conditions are put forward under which perpetuum mobility of the second kind, having one or several work extraction cycles, enter the realm of condensed matter physics. Fourth, it follows that the equivalence between different formulations of the second law (e.g., those by Clausius and Thomson) can be violated at low temperatures. These effects are the consequence of quantum entanglement in the presence of the slightly off-equilibrium nature of the thermal bath, and become important when the characteristic quantum time scale variant Planck's over 2pi /k(B)T is larger than or comparable to other time scales of the system. They show that there is no general consensus between standard thermodynamics and quantum mechanics. The known agreements occur only due to the weak coupling limit, which does not pertain to low temperatures. Experimental setups for testing the effects are discussed.

No firewalls in quantum gravity: the role of discreteness of quantum geometry in resolving the information loss paradox

NASA Astrophysics Data System (ADS)

Perez, Alejandro

2015-04-01

In an approach to quantum gravity where space-time arises from coarse graining of fundamentally discrete structures, black hole formation and subsequent evaporation can be described by a unitary evolution without the problems encountered by the standard remnant scenario or the schemes where information is assumed to come out with the radiation during evaporation (firewalls and complementarity). The final state is purified by correlations with the fundamental pre-geometric structures (in the sense of Wheeler), which are available in such approaches, and, like defects in the underlying space-time weave, can carry zero energy.

Entanglement negativity and sudden death in the toric code at finite temperature

NASA Astrophysics Data System (ADS)

Hart, O.; Castelnovo, C.

2018-04-01

We study the fate of quantum correlations at finite temperature in the two-dimensional toric code using the logarithmic entanglement negativity. We are able to obtain exact results that give us insight into how thermal excitations affect quantum entanglement. The toric code has two types of elementary excitations (defects) costing different energies. We show that an O (1 ) density of the lower energy defect is required to degrade the zero-temperature entanglement between two subsystems in contact with one another. However, one type of excitation alone is not sufficient to kill all quantum correlations, and an O (1 ) density of the higher energy defect is required to cause the so-called sudden death of the negativity. Interestingly, if the energy cost of one of the excitations is taken to infinity, quantum correlations survive up to arbitrarily high temperatures, a feature that is likely shared with other quantum spin liquids and frustrated systems in general, when projected down to their low-energy states. We demonstrate this behavior both for small subsystems, where we can prove that the negativity is a necessary and sufficient condition for separability, as well as for extended subsystems, where it is only a necessary condition. We further observe that the negativity per boundary degree of freedom at a given temperature increases (parametrically) with the size of the boundary, and that quantum correlations between subsystems with extended boundaries are more robust to thermal fluctuations.

Thermal form factor approach to the ground-state correlation functions of the XXZ chain in the antiferromagnetic massive regime

NASA Astrophysics Data System (ADS)

Dugave, Maxime; Göhmann, Frank; Kozlowski, Karol K.; Suzuki, Junji

2016-09-01

We use the form factors of the quantum transfer matrix in the zero-temperature limit in order to study the two-point ground-state correlation functions of the XXZ chain in the antiferromagnetic massive regime. We obtain novel form factor series representations of the correlation functions which differ from those derived either from the q-vertex-operator approach or from the algebraic Bethe Ansatz approach to the usual transfer matrix. We advocate that our novel representations are numerically more efficient and allow for a straightforward calculation of the large-distance asymptotic behaviour of the two-point functions. Keeping control over the temperature corrections to the two-point functions we see that these are of order {T}∞ in the whole antiferromagnetic massive regime. The isotropic limit of our result yields a novel form factor series representation for the two-point correlation functions of the XXX chain at zero magnetic field. Dedicated to the memory of Petr Petrovich Kulish.

Pressure-tuned quantum criticality in the antiferromagnetic Kondo semimetal CeNi 2–δAs 2

DOE PAGES

Luo, Yongkang; Ronning, F.; Wakeham, N.; ...

2015-10-19

The easily tuned balance among competing interactions in Kondo-lattice metals allows access to a zero-temperature, continuous transition between magnetically ordered and disordered phases, a quantum-critical point (QCP). Indeed, these highly correlated electron materials are prototypes for discovering and exploring quantum-critical states. Theoretical models proposed to account for the strange thermodynamic and electrical transport properties that emerge around the QCP of a Kondo lattice assume the presence of an indefinitely large number of itinerant charge carriers. Here, we report a systematic transport and thermodynamic investigation of the Kondo-lattice system CeNi 2–δAs 2 (δ ≈ 0.28) as its antiferromagnetic order is tunedmore » by pressure and magnetic field to zero-temperature boundaries. These experiments show that the very small but finite carrier density of ~0.032 e –/formular unit in CeNi 2–δAs 2 leads to unexpected transport signatures of quantum criticality and the delayed development of a fully coherent Kondo-lattice state with decreasing temperature. Here, the small carrier density and associated semimetallicity of this Kondo-lattice material favor an unconventional, local-moment type of quantum criticality and raises the specter of the Nozières exhaustion idea that an insufficient number of conduction-electron spins to separately screen local moments requires collective Kondo screening.« less

Classical and quantum filaments in the ground state of trapped dipolar Bose gases

NASA Astrophysics Data System (ADS)

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.

Zero-bias offsets in I-V characteristics of the staircase type quantum well infrared photodetectors

NASA Astrophysics Data System (ADS)

Nutku, Ferhat; Erol, Ayse; Arikan, M. Cetin; Ergun, Yuksel

2014-11-01

In this work, observed zero-bias offsets in I-V characteristics and differences in J-V characteristics of staircase quantum well infrared photodetectors were investigated. Temperature and voltage sweep rate dependence of the zero-bias offsets were studied on mesa structures shaped in different diameters. Furthermore, effect of mesa diameter on J-V characteristics was investigated. The temperature, initial bias voltage and voltage sweep rate dependence of the zero-bias offsets were explained by a qualitative model, which is based on a RC equivalent circuit of the quantum well infrared photodetector.

A Local Quantum Phase Transition in YFe 2Al 10

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

Gannon, W J.; Zaliznyak, Igor A.; Wu, L. S.

Here, a phase transition occurs when correlated regions of a new phase grow to span the system and the fluctuations within the correlated regions become long-lived. Here we present neutron scattering measurements showing that this conventional picture must be replaced by a new paradigm in YFe 2Al 10, a compound that forms naturally very close to a T = 0 quantum phase transition. Fully quantum mechanical fluctuations of localized moments are found to diverge at low energies and temperatures, however the fluctuating moments are entirely without spatial correlations. Zero temperature order in YFe 2Al 10 is achieved by a newmore » and entirely local type of quantum phase transition that may originate with the creation of the moments themselves.« less

Growth of room temperature ferromagnetic Ge1-xMnx quantum dots on hydrogen passivated Si (100) surfaces

NASA Astrophysics Data System (ADS)

Gastaldo, Daniele; Conta, Gianluca; Coïsson, Marco; Amato, Giampiero; Tiberto, Paola; Allia, Paolo

2018-05-01

A method for the synthesis of room-temperature ferromagnetic dilute semiconductor Ge1-xMnx (5 % < x < 8 %) quantum dots by molecular beam epitaxy by selective growth on hydrogen terminated silicon (100) surface is presented. The functionalized substrates, as well as the nanostructures, were characterized in situ by reflection high-energy electron diffraction. The quantum dots density and equivalent radius were extracted from field emission scanning electron microscope pictures, obtained ex-situ. Magnetic characterizations were performed by superconducting quantum interference device vibrating sample magnetometry revealing that ferromagnetic order is maintained up to room temperature: two different ferromagnetic phases were identified by the analysis of the field cooled - zero field cooled measurements.

A Local Quantum Phase Transition in YFe 2Al 10

DOE PAGES

Gannon, W J.; Zaliznyak, Igor A.; Wu, L. S.; ...

2018-06-29

Here, a phase transition occurs when correlated regions of a new phase grow to span the system and the fluctuations within the correlated regions become long-lived. Here we present neutron scattering measurements showing that this conventional picture must be replaced by a new paradigm in YFe 2Al 10, a compound that forms naturally very close to a T = 0 quantum phase transition. Fully quantum mechanical fluctuations of localized moments are found to diverge at low energies and temperatures, however the fluctuating moments are entirely without spatial correlations. Zero temperature order in YFe 2Al 10 is achieved by a newmore » and entirely local type of quantum phase transition that may originate with the creation of the moments themselves.« less

One-Dimensional Nature of InAs/InP Quantum Dashes Revealed by Scanning Tunneling Spectroscopy.

PubMed

Papatryfonos, Konstantinos; Rodary, Guillemin; David, Christophe; Lelarge, François; Ramdane, Abderrahim; Girard, Jean-Christophe

2015-07-08

We report on low-temperature cross-sectional scanning tunneling microscopy and spectroscopy on InAs(P)/InGaAsP/InP(001) quantum dashes, embedded in a diode-laser structure. The laser active region consists of nine InAs(P) quantum dash layers separated by the InGaAsP quaternary alloy barriers. The effect of the p-i-n junction built-in potential on the band structure has been evidenced and quantified on large-scale tunneling spectroscopic measurements across the whole active region. By comparing the tunneling current onset channels, a consistent energy shift has been measured in successive quantum dash or barrier layers, either for the ground state energy of similar-sized quantum dashes or for the conduction band edge of the barriers, corresponding to the band-bending slope. The extracted values are in good quantitative agreement with the theoretical band structure calculations, demonstrating the high sensitivity of this spectroscopic measurement to probe the electronic structure of individual nanostructures, relative to local potential variations. Furthermore, by taking advantage of the potential gradient, we compared the local density of states over successive quantum dash layers. We observed that it does not vanish while increasing energy, for any of the investigated quantum dashes, in contrast to what would be expected for discrete level zero-dimensional (0D) structures. In order to acquire further proof and fully address the open question concerning the quantum dash dimensionality nature, we focused on individual quantum dashes obtaining high-energy-resolution measurements. The study of the local density of states clearly indicates a 1D quantum-wirelike nature for these nanostructures whose electronic squared wave functions were subsequently imaged by differential conductivity mapping.

The opposite induced magnetic moment in narrow zigzag graphene nanoribbons

NASA Astrophysics Data System (ADS)

Liu, Hong; Hu, Bian; Liu, Na

2016-11-01

Based on the analysis of band structure and edge states on zigzag graphene nanoribbons (ZGNRs), we can study theoretically the origination of two minimal quantum conductance. At the two energy points - 0.20 eV and 0.15 eV corresponding to the two dips of quantum conductance, the spin-polarized quantum conductance is about 45%. Furthermore, the two types of edge-localized carriers in the opposite transport directions along the two opposite edge sides form the quantum internal loop current, which can generate one big magnetic moment. At these two energy points - 0.17 eV and 0.15 eV the two induced magnetic moments are in opposite signals.

Quantum shielding effects on the Gamow penetration factor for nuclear fusion reaction in quantum plasmas

NASA Astrophysics Data System (ADS)

Lee, Myoung-Jae; Jung, Young-Dae

2017-01-01

The quantum shielding effects on the nuclear fusion reaction process are investigated in quantum plasmas. The closed expression of the classical turning point for the Gamow penetration factor in quantum plasmas is obtained by the Lambert W-function. The closed expressions of the Gamow penetration factor and the cross section for the nuclear fusion reaction in quantum plasmas are obtained as functions of the plasmon energy and the relative kinetic energy by using the effective interaction potential with the WKB analysis. It is shown that the influence of quantum screening suppresses the Sommerfeld reaction factor. It is also shown that the Gamow penetration factor increases with an increase of the plasmon energy. It is also shown that the quantum shielding effect enhances the deuterium formation by the proton-proton reaction in quantum plasmas. In addition, it is found that the energy dependences on the reaction cross section and the Gamow penetration factor are more significant in high plasmon-energy domains.

Novel quantum criticality in CeRu2Si2 near absolute zero observed by thermal expansion and magnetostriction.

PubMed

Yoshida, J; Abe, S; Takahashi, D; Segawa, Y; Komai, Y; Tsujii, H; Matsumoto, K; Suzuki, H; Onuki, Y

2008-12-19

We report linear thermal expansion and magnetostriction measurements for CeRu2Si2 in magnetic fields up to 52.6 mT and at temperatures down to 1 mK. At high temperatures, this compound showed Landau-Fermi-liquid behavior: The linear thermal expansion coefficient and the magnetostriction coefficient were proportional to the temperature and magnetic field, respectively. In contrast, a pronounced non-Fermi-liquid effect was found below 50 mK. The negative contribution of thermal expansion and magnetostriction suggests the existence of an additional quantum critical point.

The influence of further-neighbor spin-spin interaction on a ground state of 2D coupled spin-electron model in a magnetic field

NASA Astrophysics Data System (ADS)

Čenčariková, Hana; Strečka, Jozef; Gendiar, Andrej; Tomašovičová, Natália

2018-05-01

An exhaustive ground-state analysis of extended two-dimensional (2D) correlated spin-electron model consisting of the Ising spins localized on nodal lattice sites and mobile electrons delocalized over pairs of decorating sites is performed within the framework of rigorous analytical calculations. The investigated model, defined on an arbitrary 2D doubly decorated lattice, takes into account the kinetic energy of mobile electrons, the nearest-neighbor Ising coupling between the localized spins and mobile electrons, the further-neighbor Ising coupling between the localized spins and the Zeeman energy. The ground-state phase diagrams are examined for a wide range of model parameters for both ferromagnetic as well as antiferromagnetic interaction between the nodal Ising spins and non-zero value of external magnetic field. It is found that non-zero values of further-neighbor interaction leads to a formation of new quantum states as a consequence of competition between all considered interaction terms. Moreover, the new quantum states are accompanied with different magnetic features and thus, several kinds of field-driven phase transitions are observed.

Quantum phases of disordered three-dimensional Majorana-Weyl fermions

NASA Astrophysics Data System (ADS)

Wilson, Justin H.; Pixley, J. H.; Goswami, Pallab; Das Sarma, S.

2017-04-01

The gapless Bogoliubov-de Gennes (BdG) quasiparticles of a clean three-dimensional spinless px+i py superconductor provide an intriguing example of a thermal Hall semimetal (ThSM) phase of Majorana-Weyl fermions; such a phase can support a large anomalous thermal Hall conductivity and protected surface Majorana-Fermi arcs at zero energy. We study the effects of quenched disorder on such a gapless topological phase by carrying out extensive numerical and analytical calculations on a lattice model for a disordered, spinless px+i py superconductor. Using the kernel polynomial method, we compute both average and typical density of states for the BdG quasiparticles, from which we construct the phase diagram of three-dimensional dirty px+i py superconductors as a function of disorder strength and chemical potential of the underlying normal state. We establish that the power law quasilocalized states induced by rare statistical fluctuations of the disorder potential give rise to an exponentially small density of states at zero energy, and even infinitesimally weak disorder converts the ThSM into a thermal diffusive Hall metal (ThDM). Consequently, the phase diagram of the disordered model only consists of ThDM and thermal insulating phases. We show the existence of two types of thermal insulators: (i) a trivial thermal band insulator (ThBI) [or BEC phase] with a smeared gap that can occur for suitable band parameters and all strengths of disorder, supporting only exponentially localized Lifshitz states (at low energy) and (ii) a thermal Anderson insulator that only exists for large disorder strengths compared to all band parameters. We determine the nature of the two distinct localization-delocalization transitions between these two types of insulators and ThDM. Additionally, we establish the scaling properties of an avoided (or hidden) quantum critical point for moderate disorder strengths, which govern the crossover between ThSM and ThDM phases over a wide range of energy scales. We also discuss the experimental relevance of our findings for three-dimensional, time reversal symmetry breaking, triplet superconducting states.

Controllable Quantum States Mesoscopic Superconductivity and Spintronics (MS+S2006)

NASA Astrophysics Data System (ADS)

Takayanagi, Hideaki; Nitta, Junsaku; Nakano, Hayato

2008-10-01

Mesoscopic effects in superconductors. Tunneling measurements of charge imbalance of non-equilibrium superconductors / R. Yagi. Influence of magnetic impurities on Josephson current in SNS junctions / T. Yokoyama. Nonlinear response and observable signatures of equilibrium entanglement / A. M. Zagoskin. Stimulated Raman adiabatic passage with a Cooper pair box / Giuseppe Falci. Crossed Andreev reflection-induced giant negative magnetoresistance / Francesco Giazotto -- Quantum modulation of superconducting junctions. Adiabatic pumping through a Josephson weak link / Fabio Taddei. Squeezing of superconducting qubits / Kazutomu Shiokawa. Detection of Berrys phases in flux qubits with coherent pulses / D. N. Zheng. Probing entanglement in the system of coupled Josephson qubits / A. S. Kiyko. Josephson junction with tunable damping using quasi-particle injection / Ryuta Yagi. Macroscopic quantum coherence in rf-SQUIDs / Alexey V. Ustinov. Bloch oscillations in a Josephson circuit / D. Esteve. Manipulation of magnetization in nonequilibrium superconducting nanostructures / F. Giazotto -- Superconducting qubits. Decoherence and Rabi oscillations in a qubit coupled to a quantum two-level system / Sahel Ashhab. Phase-coupled flux qubits: CNOT operation, controllable coupling and entanglement / Mun Dae Kim. Characteristics of a switchable superconducting flux transformer with a DC-SQUID / Yoshihiro Shimazu. Characterization of adiabatic noise in charge-based coherent nanodevices / E. Paladino -- Unconventional superconductors. Threshold temperatures of zero-bias conductance peak and zero-bias conductance dip in diffusive normal metal/superconductor junctions / Iduru Shigeta. Tunneling conductance in 2DEG/S junctions in the presence of Rashba spin-orbit coupling / T. Yokoyama. Theory of charge transport in diffusive ferromagnet/p-wave superconductor junctions / T. Yokoyama. Theory of enhanced proximity effect by the exchange field in FS bilayers / T. Yokoyama. Theory of Josephson effect in diffusive d-wave junctions / T. Yokoyama. Quantum dissipation due to the zero energy bound states in high-T[symbol] superconductor junctions / Shiro Kawabata. Spin-polarized heat transport in ferromagnet/unconventional superconductor junctions / T. Yokoyama. Little-Parks oscillations in chiral p-wave superconducting rings / Mitsuaki Takigawa. Theoretical study of synergy effect between proximity effect and Andreev interface resonant states in triplet p-wave superconductors / Yasunari Tanuma. Theory of proximity effect in unconventional superconductor junctions / Y. Tanaka -- Quantum information. Analyzing the effectiveness of the quantum repeater / Kenichiro Furuta. Architecture-dependent execution time of Shor's algorithm / Rodney Van Meter -- Quantum dots and Kondo effects. Coulomb blockade properties of 4-gated quantum dot / Shinichi Amaha. Order-N electronic structure calculation of n-type GaAs quantum dots / Shintaro Nomura. Transport through double-dots coupled to normal and superconducting leads / Yoichi Tanaka. A study of the quantum dot in application to terahertz single photon counting / Vladimir Antonov. Electron transport through laterally coupled double quantum dots / T. Kubo. Dephasing in Kondo systems: comparison between theory and experiment / F. Mallet. Kondo effect in quantum dots coupled with noncollinear ferromagnetic leads / Daisuke Matsubayashi. Non-crossing approximation study of multi-orbital Kondo effect in quantum dot systems / Tomoko Kita. Theoretical study of electronic states and spin operation in coupled quantum dots / Mikio Eto. Spin correlation in a double quantum dot-quantum wire coupled system / S. Sasaki. Kondo-assisted transport through a multiorbital quantum dot / Rui Sakano. Spin decay in a quantum dot coupled to a quantum point contact / Massoud Borhani -- Quantum wires, low-dimensional electrons. Control of the electron density and electric field with front and back gates / Masumi Yamaguchi. Effect of the array distance on the magnetization configuration of submicron-sized ferromagnetic rings / Tetsuya Miyawaki. A wide GaAs/GaAlAs quantum well simultaneously containing two dimensional electrons and holes / Ane Jensen. Simulation of the photon-spin quantum state transfer process / Yoshiaki Rikitake. Magnetotransport in two-dimensional electron gases on cylindrical surface / Friedland Klaus-Juergen. Full counting statistics for a single-electron transistor at intermediate conductance / Yasuhiro Utsumi. Creation of spin-polarized current using quantum point contacts and its detection / Mikio Eto. Density dependent electron effective mass in a back-gated quantum well / S. Nomura. The supersymmetric sigma formula and metal-insulator transition in diluted magnetic semiconductors / I. Kanazawa. Spin-photovoltaic effect in quantum wires / A. Fedorov -- Quantum interference. Nonequilibrium transport in Aharonov-Bohm interferometer with electron-phonon interaction / Akiko Ueda. Fano resonance and its breakdown in AB ring embedded with a molecule / Shigeo Fujimoto, Yuhei Natsume. Quantum resonance above a barrier in the presence of dissipation / Kohkichi Konno. Ensemble averaging in metallic quantum networks / F. Mallet -- Coherence and order in exotic materials. Progress towards an electronic array on liquid helium / David Rees. Measuring noise and cross correlations at high frequencies in nanophysics / T. Martin. Single wall carbon nanotube weak links / K. Grove-Rasmussen. Optical preparation of nuclear spins coupled to a localized electron spin / Guido Burkard. Topological effects in charge density wave dynamics / Toru Matsuura. Studies on nanoscale charge-density-wave systems: fabrication technique and transport phenomena / Katsuhiko Inagaki. Anisotropic behavior of hysteresis induced by the in-plane field in the v = 2/3 quantum Hall state / Kazuki Iwata. Phase diagram of the v = 2 bilayer quantum Hall state / Akira Fukuda -- Trapped ions (special talk). Quantum computation with trapped ions / Hartmut Häffner.

Single-slit electron diffraction with Aharonov-Bohm phase: Feynman's thought experiment with quantum point contacts.

PubMed

Khatua, Pradip; Bansal, Bhavtosh; Shahar, Dan

2014-01-10

In a "thought experiment," now a classic in physics pedagogy, Feynman visualizes Young's double-slit interference experiment with electrons in magnetic field. He shows that the addition of an Aharonov-Bohm phase is equivalent to shifting the zero-field wave interference pattern by an angle expected from the Lorentz force calculation for classical particles. We have performed this experiment with one slit, instead of two, where ballistic electrons within two-dimensional electron gas diffract through a small orifice formed by a quantum point contact (QPC). As the QPC width is comparable to the electron wavelength, the observed intensity profile is further modulated by the transverse waveguide modes present at the injector QPC. Our experiments open the way to realizing diffraction-based ideas in mesoscopic physics.

Ground-state information geometry and quantum criticality in an inhomogeneous spin model

NASA Astrophysics Data System (ADS)

Ma, Yu-Quan

2015-09-01

We investigate the ground-state Riemannian metric and the cyclic quantum distance of an inhomogeneous quantum spin-1/2 chain in a transverse field. This model can be diagonalized by using a general canonical transformation to the fermionic Hamiltonian mapped from the spin system. The ground-state Riemannian metric is derived exactly on a parameter manifold ring S1, which is introduced by performing a gauge transformation to the spin Hamiltonian through a twist operator. The cyclic ground-state quantum distance and the second derivative of the ground-state energy are studied in different exchange coupling parameter regions. Particularly, we show that, in the case of exchange coupling parameter Ja = Jb, the quantum ferromagnetic phase can be characterized by an invariant quantum distance and this distance will decay to zero rapidly in the paramagnetic phase. Project supported by the National Natural Science Foundation of China (Grant Nos. 11404023 and 11347131).

Gate-defined quantum confinement in suspended bilayer graphene

NASA Astrophysics Data System (ADS)

Allen, M. T.; Martin, J.; Yacoby, A.

2012-07-01

Quantum-confined devices that manipulate single electrons in graphene are emerging as attractive candidates for nanoelectronics applications. Previous experiments have employed etched graphene nanostructures, but edge and substrate disorder severely limit device functionality. Here we present a technique that builds quantum-confined structures in suspended bilayer graphene with tunnel barriers defined by external electric fields that open a bandgap, thereby eliminating both edge and substrate disorder. We report clean quantum dot formation in two regimes: at zero magnetic field B using the energy gap induced by a perpendicular electric field and at B>0 using the quantum Hall ν=0 gap for confinement. Coulomb blockade oscillations exhibit periodicity consistent with electrostatic simulations based on local top-gate geometry, a direct demonstration of local control over the band structure of graphene. This technology integrates single electron transport with high device quality and access to vibrational modes, enabling broad applications from electromechanical sensors to quantum bits.

Purely organic electroluminescent material realizing 100% conversion from electricity to light

PubMed Central

Kaji, Hironori; Suzuki, Hajime; Fukushima, Tatsuya; Shizu, Katsuyuki; Suzuki, Katsuaki; Kubo, Shosei; Komino, Takeshi; Oiwa, Hajime; Suzuki, Furitsu; Wakamiya, Atsushi; Murata, Yasujiro; Adachi, Chihaya

2015-01-01

Efficient organic light-emitting diodes have been developed using emitters containing rare metals, such as platinum and iridium complexes. However, there is an urgent need to develop emitters composed of more abundant materials. Here we show a thermally activated delayed fluorescence material for organic light-emitting diodes, which realizes both approximately 100% photoluminescence quantum yield and approximately 100% up-conversion of the triplet to singlet excited state. The material contains electron-donating diphenylaminocarbazole and electron-accepting triphenyltriazine moieties. The typical trade-off between effective emission and triplet-to-singlet up-conversion is overcome by fine-tuning the highest occupied molecular orbital and lowest unoccupied molecular orbital distributions. The nearly zero singlet–triplet energy gap, smaller than the thermal energy at room temperature, results in an organic light-emitting diode with external quantum efficiency of 29.6%. An external quantum efficiency of 41.5% is obtained when using an out-coupling sheet. The external quantum efficiency is 30.7% even at a high luminance of 3,000 cd m−2. PMID:26477390

Spin-dependent Otto quantum heat engine based on a molecular substance

NASA Astrophysics Data System (ADS)

Hübner, W.; Lefkidis, G.; Dong, C. D.; Chaudhuri, D.; Chotorlishvili, L.; Berakdar, J.

2014-07-01

We explore the potential of single molecules for thermodynamic cycles. To this end we propose two molecular heat engines based on the Ni2 dimer in the presence of a static magnetic field: (a) a quantum Otto engine and (b) a modified quantum Otto engine for which optical excitations induced by a laser pulse substitute for one of the heat-exchange points. For reliable predictions and to inspect the role of spin and electronic correlations we perform fully correlated ab initio calculations of the molecular electronic structure including spin-orbital effects. We analyze the efficiency of the engines in dependence of the electronic level scheme and the entanglement and find a significant possible enhancement connected to the quantum nature and the heat capacity of the dimer, as well as to the zero-field triplet states splitting.

Realizing universal Majorana fermionic quantum computation

NASA Astrophysics Data System (ADS)

Wu, Ya-Jie; He, Jing; Kou, Su-Peng

2014-08-01

Majorana fermionic quantum computation (MFQC) was proposed by S. B. Bravyi and A. Yu. Kitaev [Ann. Phys. (NY) 298, 210 (2002), 10.1006/aphy.2002.6254], who indicated that a (nontopological) fault-tolerant quantum computer built from Majorana fermions may be more efficient than that built from distinguishable two-state systems. However, until now scientists have not known how to realize a MFQC in a physical system. In this paper we propose a possible realization of MFQC. We find that the end of a line defect of a p-wave superconductor or superfluid in a honeycomb lattice traps a Majorana zero mode, which becomes the starting point of MFQC. Then we show how to manipulate Majorana fermions to perform universal MFQC, which possesses possibilities for high-level local controllability through individually addressing the quantum states of individual constituent elements by using timely cold-atom technology.

Unifying quantum heat transfer in a nonequilibrium spin-boson model with full counting statistics

NASA Astrophysics Data System (ADS)

Wang, Chen; Ren, Jie; Cao, Jianshu

2017-02-01

To study the full counting statistics of quantum heat transfer in a driven nonequilibrium spin-boson model, we develop a generalized nonequilibrium polaron-transformed Redfield equation with an auxiliary counting field. This enables us to study the impact of qubit-bath coupling ranging from weak to strong regimes. Without external modulations, we observe maximal values of both steady-state heat flux and noise power in moderate coupling regimes, below which we find that these two transport quantities are enhanced by the finite-qubit-energy bias. With external modulations, the geometric-phase-induced heat flux shows a monotonic decrease upon increasing the qubit-bath coupling at zero qubit energy bias (without bias). While under the finite-qubit-energy bias (with bias), the geometric-phase-induced heat flux exhibits an interesting reversal behavior in the strong coupling regime. Our results unify the seemingly contradictory results in weak and strong qubit-bath coupling regimes and provide detailed dissections for the quantum fluctuation of nonequilibrium heat transfer.

Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations

NASA Astrophysics Data System (ADS)

Misini Ignjatović, Majda; Caldararu, Octav; Dong, Geng; Muñoz-Gutierrez, Camila; Adasme-Carreño, Francisco; Ryde, Ulf

2016-09-01

We have estimated the binding affinity of three sets of ligands of the heat-shock protein 90 in the D3R grand challenge blind test competition. We have employed four different methods, based on five different crystal structures: first, we docked the ligands to the proteins with induced-fit docking with the Glide software and calculated binding affinities with three energy functions. Second, the docked structures were minimised in a continuum solvent and binding affinities were calculated with the MM/GBSA method (molecular mechanics combined with generalised Born and solvent-accessible surface area solvation). Third, the docked structures were re-optimised by combined quantum mechanics and molecular mechanics (QM/MM) calculations. Then, interaction energies were calculated with quantum mechanical calculations employing 970-1160 atoms in a continuum solvent, combined with energy corrections for dispersion, zero-point energy and entropy, ligand distortion, ligand solvation, and an increase of the basis set to quadruple-zeta quality. Fourth, relative binding affinities were estimated by free-energy simulations, using the multi-state Bennett acceptance-ratio approach. Unfortunately, the results were varying and rather poor, with only one calculation giving a correlation to the experimental affinities larger than 0.7, and with no consistent difference in the quality of the predictions from the various methods. For one set of ligands, the results could be strongly improved (after experimental data were revealed) if it was recognised that one of the ligands displaced one or two water molecules. For the other two sets, the problem is probably that the ligands bind in different modes than in the crystal structures employed or that the conformation of the ligand-binding site or the whole protein changes.

Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations.

PubMed

Misini Ignjatović, Majda; Caldararu, Octav; Dong, Geng; Muñoz-Gutierrez, Camila; Adasme-Carreño, Francisco; Ryde, Ulf

2016-09-01

We have estimated the binding affinity of three sets of ligands of the heat-shock protein 90 in the D3R grand challenge blind test competition. We have employed four different methods, based on five different crystal structures: first, we docked the ligands to the proteins with induced-fit docking with the Glide software and calculated binding affinities with three energy functions. Second, the docked structures were minimised in a continuum solvent and binding affinities were calculated with the MM/GBSA method (molecular mechanics combined with generalised Born and solvent-accessible surface area solvation). Third, the docked structures were re-optimised by combined quantum mechanics and molecular mechanics (QM/MM) calculations. Then, interaction energies were calculated with quantum mechanical calculations employing 970-1160 atoms in a continuum solvent, combined with energy corrections for dispersion, zero-point energy and entropy, ligand distortion, ligand solvation, and an increase of the basis set to quadruple-zeta quality. Fourth, relative binding affinities were estimated by free-energy simulations, using the multi-state Bennett acceptance-ratio approach. Unfortunately, the results were varying and rather poor, with only one calculation giving a correlation to the experimental affinities larger than 0.7, and with no consistent difference in the quality of the predictions from the various methods. For one set of ligands, the results could be strongly improved (after experimental data were revealed) if it was recognised that one of the ligands displaced one or two water molecules. For the other two sets, the problem is probably that the ligands bind in different modes than in the crystal structures employed or that the conformation of the ligand-binding site or the whole protein changes.

Gravity and Zero Point Energy

NASA Astrophysics Data System (ADS)

Massie, U. W.

When Planck introduced the 1/2 hv term to his 1911 black body equation he showed that there is a residual energy remaining at zero degree K after all thermal energy ceased. Other investigators, including Lamb, Casimir, and Dirac added to this information. Today zero point energy (ZPE) is accepted as an established condition. The purpose of this paper is to demonstrate that the density of the ZPE is given by the gravity constant (G) and the characteristics of its particles are revealed by the cosmic microwave background (CMB). Eddies of ZPE particles created by flow around mass bodies reduce the pressure normal to the eddy flow and are responsible for the force of gravity. Helium atoms resonate with ZPE particles at low temperature to produce superfluid helium. High velocity micro vortices of ZPE particles about a basic particle or particles are responsible for electromagnetic forces. The speed of light is the speed of the wave front in the ZPE and its value is a function of the temperature and density of the ZPE.

Unitary Quantum Lattice Algorithms for Turbulence

DTIC Science & Technology

2016-05-23

BECs one finds singular quantized vortices with zero density at the cores. This is what is seen experimentally, in Fig. 1. In an early simulation ...constant density in a healing length) there should be some differences. In a simulation on 57603-grid, we found the total kinetic energy spectrum has a...from these simulations : (a) the incompressible energy spectrum Einc k( ) <<Ecomp k( ), Equ k( ) for k < 200 , (b) for nearly the complete

Pure and Poetic: Butterfly in the Quantum World

NASA Astrophysics Data System (ADS)

Satija, Indubala

Story of the Hofstadter butterfly is a magical occurrence in a quantum flatland of two-dimensional crystals in a magnetic field. In this drama, the magnetic flux plays the role of Planck constant, linking the variables x and p in the butterfly Hamiltonian H = cosx + cosp as [ x , p ] = iℏ . It is a story of reunion of Descartes and Pythagoras and tale of this quantum fractal is related to Integral Apollonian gaskets. Integers rule the butterfly landscape as quantum numbers of Hall conductivity while irrational numbers emerge as the asymptotic magnification of these topological integers in the kaleidoscopic images of the butterfly. Simple variations of the above Hamiltonian generates a wide spectrum of physical phenomenon. For example, the Hamiltonian H = cosx + λcosp with the parameter λ ≠ 1 in its zero energy solution hides the critical point of a topological transition in a superconducting chain and thus barely misses the Majorana fermions. Another example is the Hamiltonian obtained by including terms like cos (x +/- p) which for flux half exhibits Dirac semi-metallic states in addition to all integer quantum Hall states corresponding to all possible solutions of the Diophantine equation for this value of the magnetic flux. In this analytically tractable model where the parameter λ varies periodically with time, the topological states are described by edge modes whose dispersion is given by a pure cosine function. Finally, nature has composed beautiful variations of the Hofstadter butterfly not only in systems such as Penrose and Kagame lattices and also in the relativistic colorful world of quarks and antiquarks.

Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures.

PubMed

Videla, Pablo E; Rossky, Peter J; Laria, D

2013-11-07

We use ring-polymer-molecular-dynamics (RPMD) techniques and the semi-empirical q-TIP4P/F water model to investigate the relationship between hydrogen bond connectivity and the characteristics of nuclear position fluctuations, including explicit incorporation of quantum effects, for the energetically low lying isomers of the prototype cluster [H2O]8 at T = 50 K and at 150 K. Our results reveal that tunneling and zero-point energy effects lead to sensible increments in the magnitudes of the fluctuations of intra and intermolecular distances. The degree of proton spatial delocalization is found to map logically with the hydrogen-bond connectivity pattern of the cluster. Dangling hydrogen bonds exhibit the largest extent of spatial delocalization and participate in shorter intramolecular O-H bonds. Combined effects from quantum and polarization fluctuations on the resulting individual dipole moments are also examined. From the dynamical side, we analyze the characteristics of the infrared absorption spectrum. The incorporation of nuclear quantum fluctuations promotes red shifts and sensible broadening relative to the classical profile, bringing the simulation results in much more satisfactory agreement with direct experimental information in the mid and high frequency range of the stretching band. While RPMD predictions overestimate the peak position of the low frequency shoulder, the overall agreement with that reported using an accurate, parameterized, many-body potential is reasonable, and far superior to that one obtains by implementing a partially adiabatic centroid molecular dynamics approach. Quantum effects on the collective dynamics, as reported by instantaneous normal modes, are also discussed.

Quantum Theory of Orbital Magnetization and Its Generalization to Interacting Systems

NASA Astrophysics Data System (ADS)

Shi, Junren; Vignale, G.; Xiao, Di; Niu, Qian

2007-11-01

Based on standard perturbation theory, we present a full quantum derivation of the formula for the orbital magnetization in periodic systems. The derivation is generally valid for insulators with or without a Chern number, for metals at zero or finite temperatures, and at weak as well as strong magnetic fields. The formula is shown to be valid in the presence of electron-electron interaction, provided the one-electron energies and wave functions are calculated self-consistently within the framework of the exact current and spin-density functional theory.

Photon-assisted tunneling through a quantum dot

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

Kouwenhoven, L.P.; Jauhar, S.; McCormick, K.

1994-07-15

We study single-electron tunneling in a two-junction device in the presence of microwave radiation. We introduce a model for numerical simulations that extends the Tien-Gordon theory for photon-assisted tunneling to encompass correlated single-electron tunneling. We predict sharp current jumps which reflect the discrete photon energy [ital hf], and a zero-bias current whose sign changes when an electron is added to the central island of the device. Measurements on split-gate quantum dots show microwave-induced features that are in good agreement with the model.

Comparative analysis of electric field influence on the quantum wells with different boundary conditions.: I. Energy spectrum, quantum information entropy and polarization.

PubMed

Olendski, Oleg

2015-04-01

Analytical solutions of the Schrödinger equation for the one-dimensional quantum well with all possible permutations of the Dirichlet and Neumann boundary conditions (BCs) in perpendicular to the interfaces uniform electric field [Formula: see text] are used for the comparative investigation of their interaction and its influence on the properties of the system. Limiting cases of the weak and strong voltages allow an easy mathematical treatment and its clear physical explanation; in particular, for the small [Formula: see text], the perturbation theory derives for all geometries a linear dependence of the polarization on the field with the BC-dependent proportionality coefficient being positive (negative) for the ground (excited) states. Simple two-level approximation elementary explains the negative polarizations as a result of the field-induced destructive interference of the unperturbed modes and shows that in this case the admixture of only the neighboring states plays a dominant role. Different magnitudes of the polarization for different BCs in this regime are explained physically and confirmed numerically. Hellmann-Feynman theorem reveals a fundamental relation between the polarization and the speed of the energy change with the field. It is proved that zero-voltage position entropies [Formula: see text] are BC independent and for all states but the ground Neumann level (which has [Formula: see text]) are equal to [Formula: see text] while the momentum entropies [Formula: see text] depend on the edge requirements and the level. Varying electric field changes position and momentum entropies in the opposite directions such that the entropic uncertainty relation is satisfied. Other physical quantities such as the BC-dependent zero-energy and zero-polarization fields are also studied both numerically and analytically. Applications to different branches of physics, such as ocean fluid dynamics and atmospheric and metallic waveguide electrodynamics, are discussed.

Classical and quantum Reissner-Nordström black hole thermodynamics and first order phase transition

NASA Astrophysics Data System (ADS)

Ghaffarnejad, Hossein

2016-01-01

First we consider classical Reissner-Nordström black hole (CRNBH) metric which is obtained by solving Einstein-Maxwell metric equation for a point electric charge e inside of a spherical static body with mass M. It has 2 interior and exterior horizons. Using Bekenstein-Hawking entropy theorem we calculate interior and exterior entropy, temperature, Gibbs free energy and heat capacity at constant electric charge. We calculate first derivative of the Gibbs free energy with respect to temperature which become a singular function having a singularity at critical point Mc=2|e|/√{3} with corresponding temperature Tc=1/24π√{3|e|}. Hence we claim first order phase transition is happened there. Temperature same as Gibbs free energy takes absolutely positive (negative) values on the exterior (interior) horizon. The Gibbs free energy takes two different positive values synchronously for 0< T< Tc but not for negative values which means the system is made from two subsystem. For negative temperatures entropy reaches to zero value at Tto-∞ and so takes Bose-Einstein condensation single state. Entropy increases monotonically in case 0< T< Tc. Regarding results of the work presented at Wang and Huang (Phys. Rev. D 63:124014, 2001) we calculate again the mentioned thermodynamical variables for remnant stable final state of evaporating quantum Reissner-Nordström black hole (QRNBH) and obtained results same as one in case of the CRNBH. Finally, we solve mass loss equation of QRNBH against advance Eddington-Finkelstein time coordinate and derive luminosity function. We obtain switching off of QRNBH evaporation before than the mass completely vanishes. It reaches to a could Lukewarm type of RN black hole which its final remnant mass is m_{final}=|e| in geometrical units. Its temperature and luminosity vanish but not in Schwarzschild case of evaporation. Our calculations can be take some acceptable statements about information loss paradox (ILP).

Black Hole on a Chip: Proposal for a Physical Realization of the Sachdev-Ye-Kitaev model in a Solid-State System

NASA Astrophysics Data System (ADS)

Pikulin, D. I.; Franz, M.

2017-07-01

A system of Majorana zero modes with random infinite-range interactions—the Sachdev-Ye-Kitaev (SYK) model—is thought to exhibit an intriguing relation to the horizons of extremal black holes in two-dimensional anti-de Sitter space. This connection provides a rare example of holographic duality between a solvable quantum-mechanical model and dilaton gravity. Here, we propose a physical realization of the SYK model in a solid-state system. The proposed setup employs the Fu-Kane superconductor realized at the interface between a three-dimensional topological insulator and an ordinary superconductor. The requisite N Majorana zero modes are bound to a nanoscale hole fabricated in the superconductor that is threaded by N quanta of magnetic flux. We show that when the system is tuned to the surface neutrality point (i.e., chemical potential coincident with the Dirac point of the topological insulator surface state) and the hole has sufficiently irregular shape, the Majorana zero modes are described by the SYK Hamiltonian. We perform extensive numerical simulations to demonstrate that the system indeed exhibits physical properties expected of the SYK model, including thermodynamic quantities and two-point as well as four-point correlators, and discuss ways in which these can be observed experimentally.

Zero-point Energy is Needed in Molecular Dynamics Calculations to Access the Saddle Point for H+HCN→H2CN* and cis/trans-HCNH* on a New Potential Energy Surface.

PubMed

Wang, Xiaohong; Bowman, Joel M

2013-02-12

We calculate the probabilities for the association reactions H+HCN→H2CN* and cis/trans-HCNH*, using quasiclassical trajectory (QCT) and classical trajectory (CT) calculations, on a new global ab initio potential energy surface (PES) for H2CN including the reaction channels. The surface is a linear least-squares fit of roughly 60 000 CCSD(T)-F12b/aug-cc-pVDZ electronic energies, using a permutationally invariant basis with Morse-type variables. The reaction probabilities are obtained at a variety of collision energies and impact parameters. Large differences in the threshold energies in the two types of dynamics calculations are traced to the absence of zero-point energy in the CT calculations. We argue that the QCT threshold energy is the realistic one. In addition, trajectories find a direct pathway to trans-HCNH, even though there is no obvious transition state (TS) for this pathway. Instead the saddle point (SP) for the addition to cis-HCNH is evidently also the TS for direct formation of trans-HCNH.

A two-dimensional algebraic quantum liquid produced by an atomic simulator of the quantum Lifshitz model

NASA Astrophysics Data System (ADS)

Po, Hoi Chun; Zhou, Qi

2015-08-01

Bosons have a natural instinct to condense at zero temperature. It is a long-standing challenge to create a high-dimensional quantum liquid that does not exhibit long-range order at the ground state, as either extreme experimental parameters or sophisticated designs of microscopic Hamiltonians are required for suppressing the condensation. Here we show that synthetic gauge fields for ultracold atoms, using either the Raman scheme or shaken lattices, provide physicists a simple and practical scheme to produce a two-dimensional algebraic quantum liquid at the ground state. This quantum liquid arises at a critical Lifshitz point, where a two-dimensional quartic dispersion emerges in the momentum space, and many fundamental properties of two-dimensional bosons are changed in its proximity. Such an ideal simulator of the quantum Lifshitz model allows experimentalists to directly visualize and explore the deconfinement transition of topological excitations, an intriguing phenomenon that is difficult to access in other systems.

Quantum percolation phase transition and magnetoelectric dipole glass in hexagonal ferrites

NASA Astrophysics Data System (ADS)

Rowley, S. E.; Vojta, T.; Jones, A. T.; Guo, W.; Oliveira, J.; Morrison, F. D.; Lindfield, N.; Baggio Saitovitch, E.; Watts, B. E.; Scott, J. F.

2017-07-01

Hexagonal ferrites not only have enormous commercial impact (£2 billion/year in sales) due to applications that include ultrahigh-density memories, credit-card stripes, magnetic bar codes, small motors, and low-loss microwave devices, they also have fascinating magnetic and ferroelectric quantum properties at low temperatures. Here we report the results of tuning the magnetic ordering temperature in PbF e12 -xG axO19 to zero by chemical substitution x . The phase transition boundary is found to vary as TN˜(1-x /xc ) 2 /3 with xc very close to the calculated spin percolation threshold, which we determine by Monte Carlo simulations, indicating that the zero-temperature phase transition is geometrically driven. We find that this produces a form of compositionally tuned, insulating, ferrimagnetic quantum criticality. Close to the zero-temperature phase transition, we observe the emergence of an electric dipole glass induced by magnetoelectric coupling. The strong frequency behavior of the glass freezing temperature Tm has a Vogel-Fulcher dependence with Tm finite, or suppressed below zero in the zero-frequency limit, depending on composition x . These quantum-mechanical properties, along with the multiplicity of low-lying modes near the zero-temperature phase transition, are likely to greatly extend applications of hexaferrites into the realm of quantum and cryogenic technologies.

Born’s rule as signature of a superclassical current algebra

NASA Astrophysics Data System (ADS)

Fussy, S.; Mesa Pascasio, J.; Schwabl, H.; Grössing, G.

2014-04-01

We present a new tool for calculating the interference patterns and particle trajectories of a double-, three- and N-slit system on the basis of an emergent sub-quantum theory developed by our group throughout the last years. The quantum itself is considered as an emergent system representing an off-equilibrium steady state oscillation maintained by a constant throughput of energy provided by a classical zero-point energy field. We introduce the concept of a “relational causality” which allows for evaluating structural interdependences of different systems levels, i.e. in our case of the relations between partial and total probability density currents, respectively. Combined with the application of 21st century classical physics like, e.g., modern nonequilibrium thermodynamics, we thus arrive at a “superclassical” theory. Within this framework, the proposed current algebra directly leads to a new formulation of the guiding equation which is equivalent to the original one of the de Broglie-Bohm theory. By proving the absence of third order interferences in three-path systems it is shown that Born’s rule is a natural consequence of our theory. Considering the series of one-, double-, or, generally, of N-slit systems, with the first appearance of an interference term in the double slit case, we can explain the violation of Sorkin’s first order sum rule, just as the validity of all higher order sum rules. Moreover, the Talbot patterns and Talbot distance for an arbitrary N-slit device can be reproduced exactly by our model without any quantum physics tool.

Electronic in-plane symmetry breaking at field-tuned quantum criticality in CeRhIn5

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

Helm, T.; Bachmann, M.; Moll, P.J.W.

2017-03-23

Electronic nematicity appears in proximity to unconventional high-temperature superconductivity in the cuprates and iron-arsenides, yet whether they cooperate or compete is widely discussed. While many parallels are drawn between high-T c and heavy fermion superconductors, electronic nematicity was not believed to be an important aspect in their superconductivity. We have found evidence for a field-induced strong electronic in-plane symmetry breaking in the tetragonal heavy fermion superconductor CeRhIn 5. At ambient pressure and zero field, it hosts an anti-ferromagnetic order (AFM) of nominally localized 4f electrons at TN=3.8K(1). Moderate pressure of 17kBar suppresses the AFM order and a dome of superconductivitymore » appears around the quantum critical point. Similarly, a density-wave-like correlated phase appears centered around the field-induced AFM quantum critical point. In this phase, we have now observed electronic nematic behavior.« less

Isotope effects in liquid water probed by transmission mode x-ray absorption spectroscopy at the oxygen K-edge.

PubMed

Schreck, Simon; Wernet, Philippe

2016-09-14

The effects of isotope substitution in liquid water are probed by x-ray absorption spectroscopy at the O K-edge as measured in transmission mode. Confirming earlier x-ray Raman scattering experiments, the D2O spectrum is found to be blue shifted with respect to H2O, and the D2O spectrum to be less broadened. Following the earlier interpretations of UV and x-ray Raman spectra, the shift is related to the difference in ground-state zero-point energies between D2O and H2O, while the difference in broadening is related to the difference in ground-state vibrational zero-point distributions. We demonstrate that the transmission-mode measurements allow for determining the spectral shapes with unprecedented accuracy. Owing in addition to the increased spectral resolution and signal to noise ratio compared to the earlier measurements, the new data enable the stringent determination of blue shift and broadening in the O K-edge x-ray absorption spectrum of liquid water upon isotope substitution. The results are compared to UV absorption data, and it is discussed to which extent they reflect the differences in zero-point energies and vibrational zero-point distributions in the ground-states of the liquids. The influence of the shape of the final-state potential, inclusion of the Franck-Condon structure, and differences between liquid H2O and D2O resulting from different hydrogen-bond environments in the liquids are addressed. The differences between the O K-edge absorption spectra of water from our transmission-mode measurements and from the state-of-the-art x-ray Raman scattering experiments are discussed in addition. The experimentally extracted values of blue shift and broadening are proposed to serve as a test for calculations of ground-state zero-point energies and vibrational zero-point distributions in liquid H2O and D2O. This clearly motivates the need for new calculations of the O K-edge x-ray absorption spectrum of liquid water.

The detective quantum efficiency of photon-counting x-ray detectors using cascaded-systems analyses

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

Tanguay, Jesse; Yun, Seungman; School of Mechanical Engineering, Pusan National University, Jangjeon-dong, Geumjeong-gu, Busan 609-735

Purpose: Single-photon counting (SPC) x-ray imaging has the potential to improve image quality and enable new advanced energy-dependent methods. The purpose of this study is to extend cascaded-systems analyses (CSA) to the description of image quality and the detective quantum efficiency (DQE) of SPC systems. Methods: Point-process theory is used to develop a method of propagating the mean signal and Wiener noise-power spectrum through a thresholding stage (required to identify x-ray interaction events). The new transfer relationships are used to describe the zero-frequency DQE of a hypothetical SPC detector including the effects of stochastic conversion of incident photons to secondarymore » quanta, secondary quantum sinks, additive noise, and threshold level. Theoretical results are compared with Monte Carlo calculations assuming the same detector model. Results: Under certain conditions, the CSA approach can be applied to SPC systems with the additional requirement of propagating the probability density function describing the total number of image-forming quanta through each stage of a cascaded model. Theoretical results including DQE show excellent agreement with Monte Carlo calculations under all conditions considered. Conclusions: Application of the CSA method shows that false counts due to additive electronic noise results in both a nonlinear image signal and increased image noise. There is a window of allowable threshold values to achieve a high DQE that depends on conversion gain, secondary quantum sinks, and additive noise.« less

Superconductor Digital Electronics: -- Current Status, Future Prospects

NASA Astrophysics Data System (ADS)

Mukhanov, Oleg

2011-03-01

Two major applications of superconductor electronics: communications and supercomputing will be presented. These areas hold a significant promise of a large impact on electronics state-of-the-art for the defense and commercial markets stemming from the fundamental advantages of superconductivity: simultaneous high speed and low power, lossless interconnect, natural quantization, and high sensitivity. The availability of relatively small cryocoolers lowered the foremost market barrier for cryogenically-cooled superconductor electronic systems. These fundamental advantages enabled a novel Digital-RF architecture - a disruptive technological approach changing wireless communications, radar, and surveillance system architectures dramatically. Practical results were achieved for Digital-RF systems in which wide-band, multi-band radio frequency signals are directly digitized and digital domain is expanded throughout the entire system. Digital-RF systems combine digital and mixed signal integrated circuits based on Rapid Single Flux Quantum (RSFQ) technology, superconductor analog filter circuits, and semiconductor post-processing circuits. The demonstrated cryocooled Digital-RF systems are the world's first and fastest directly digitizing receivers operating with live satellite signals, enabling multi-net data links, and performing signal acquisition from HF to L-band with 30 GHz clock frequencies. In supercomputing, superconductivity leads to the highest energy efficiencies per operation. Superconductor technology based on manipulation and ballistic transfer of magnetic flux quanta provides a superior low-power alternative to CMOS and other charge-transfer based device technologies. The fundamental energy consumption in SFQ circuits defined by flux quanta energy 2 x 10-19 J. Recently, a novel energy-efficient zero-static-power SFQ technology, eSFQ/ERSFQ was invented, which retains all advantages of standard RSFQ circuits: high-speed, dc power, internal memory. The voltage bias regulation, determined by SFQ clock, enables the zero-power at zero-activity regimes, indispensable for sensor and quantum bit readout.

Perturbatively deformed defects in Pöschl-Teller-driven scenarios for quantum mechanics

NASA Astrophysics Data System (ADS)

Bernardini, Alex E.; da Rocha, Roldão

2016-07-01

Pöschl-Teller-driven solutions for quantum mechanical fluctuations are triggered off by single scalar field theories obtained through a systematic perturbative procedure for generating deformed defects. The analytical properties concerning the quantum fluctuations in one-dimension, zero-mode states, first- and second-excited states, and energy density profiles are all obtained from deformed topological and non-topological structures supported by real scalar fields. Results are firstly derived from an integrated λϕ4 theory, with corresponding generalizations applied to starting λχ4 and sine-Gordon theories. By focusing our calculations on structures supported by the λϕ4 theory, the outcome of our study suggests an exact quantitative correspondence to Pöschl-Teller-driven systems. Embedded into the perturbative quantum mechanics framework, such a correspondence turns into a helpful tool for computing excited states and continuous mode solutions, as well as their associated energy spectrum, for quantum fluctuations of perturbatively deformed structures. Perturbative deformations create distinct physical scenarios in the context of exactly solvable quantum systems and may also work as an analytical support for describing novel braneworld universes embedded into a 5-dimensional gravity bulk.

Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments.

PubMed

Cheng, Bingqing; Behler, Jörg; Ceriotti, Michele

2016-06-16

One of the most prominent consequences of the quantum nature of light atomic nuclei is that their kinetic energy does not follow a Maxwell-Boltzmann distribution. Deep inelastic neutron scattering (DINS) experiments can measure this effect. Thus, the nuclear quantum kinetic energy can be probed directly in both ordered and disordered samples. However, the relation between the quantum kinetic energy and the atomic environment is a very indirect one, and cross-validation with theoretical modeling is therefore urgently needed. Here, we use state of the art path integral molecular dynamics techniques to compute the kinetic energy of hydrogen and oxygen nuclei in liquid, solid, and gas-phase water close to the triple point, comparing three different interatomic potentials and validating our results against equilibrium isotope fractionation measurements. We will then show how accurate simulations can draw a link between extremely precise fractionation experiments and DINS, therefore establishing a reliable benchmark for future measurements and providing key insights to increase further the accuracy of interatomic potentials for water.

Quantum phase transition and quench dynamics in the anisotropic Rabi model

NASA Astrophysics Data System (ADS)

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

2017-01-01

We investigate the quantum phase transition (QPT) and quench dynamics in the anisotropic Rabi model when the ratio of the qubit transition frequency to the oscillator frequency approaches infinity. Based on the Schrieffer-Wolff transformation, we find an anti-Hermitian operator that maps the original Hamiltonian into a one-dimensional oscillator Hamiltonian within the spin-down subspace. We analytically derive the eigenenergy and eigenstate of the normal and superradiant phases and demonstrate that the system undergoes a second-order quantum phase transition at a critical border. The critical border is a straight line in a two-dimensional parameter space which essentially extends the dimensionality of QPT in the Rabi model. By combining the Kibble-Zurek mechanism and the adiabatic dynamics method, we find that the residual energy vanishes as the quench time tends to zero, which is a sharp contrast to the universal scaling where the residual energy diverges in the same limit.

The generalized zero-mode supersymmetry scheme and the confluent algorithm

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

Contreras-Astorga, Alonso, E-mail: aloncont@iun.edu; Schulze-Halberg, Axel, E-mail: axgeschu@iun.edu; Department of Physics, Indiana University Northwest, 3400 Broadway, Gary IN 46408

We show the relationship between the mathematical framework used in recent papers by Rosu et al. (2014) [1–3] and the second-order confluent supersymmetric quantum mechanics. In addition, we point out several immediate generalizations of the approach taken in the latter references. Furthermore, it is shown how to apply the generalized scheme to the Dirac and to the Fokker–Planck equation.

Quantum dynamics of tunneling dominated reactions at low temperatures

NASA Astrophysics Data System (ADS)

Hazra, Jisha; Balakrishnan, N.

2015-05-01

We report a quantum dynamics study of the Li + HF → LiF + H reaction at low temperatures of interest to cooling and trapping experiments. Contributions from non-zero partial waves are analyzed and results show narrow resonances in the energy dependence of the cross section that survive partial wave summation. The computations are performed using the ABC code and a simple modification of the ABC code that enables separate energy cutoffs for the reactant and product rovibrational energy levels is found to dramatically reduce the basis set size and computational expense. Results obtained using two ab initio electronic potential energy surfaces for the LiHF system show strong sensitivity to the choice of the potential. In particular, small differences in the barrier heights of the two potential surfaces are found to dramatically influence the reaction cross sections at low energies. Comparison with recent measurements of the reaction cross section (Bobbenkamp et al 2011 J. Chem. Phys. 135 204306) shows similar energy dependence in the threshold regime and an overall good agreement with experimental data compared to previous theoretical results. Also, usefulness of a recently introduced method for ultracold reactions that employ the quantum close-coupling method at short-range and the multichannel quantum defect theory at long-range, is demonstrated in accurately evaluating product state-resolved cross sections for D + H2 and H + D2 reactions.

A novel quantum-mechanical interpretation of the Dirac equation

NASA Astrophysics Data System (ADS)

K-H Kiessling, M.; Tahvildar-Zadeh, A. S.

2016-04-01

A novel interpretation is given of Dirac’s ‘wave equation for the relativistic electron’ as a quantum-mechanical one-particle equation. In this interpretation the electron and the positron are merely the two different ‘topological spin’ states of a single more fundamental particle, not distinct particles in their own right. The new interpretation is backed up by the existence of such ‘bi-particle’ structures in general relativity, in particular the ring singularity present in any spacelike section of the spacetime singularity of the maximal-analytically extended, topologically non-trivial, electromagnetic Kerr-Newman (KN)spacetime in the zero-gravity limit (here, ‘zero-gravity’ means the limit G\\to 0, where G is Newton’s constant of universal gravitation). This novel interpretation resolves the dilemma that Dirac’s wave equation seems to be capable of describing both the electron and the positron in ‘external’ fields in many relevant situations, while the bi-spinorial wave function has only a single position variable in its argument, not two—as it should if it were a quantum-mechanical two-particle wave equation. A Dirac equation is formulated for such a ring-like bi-particle which interacts with a static point charge located elsewhere in the topologically non-trivial physical space associated with the moving ring particle, the motion being governed by a de Broglie-Bohm type law extracted from the Dirac equation. As an application, the pertinent general-relativistic zero-gravity hydrogen problem is studied in the usual Born-Oppenheimer approximation. Its spectral results suggest that the zero-G KN magnetic moment be identified with the so-called ‘anomalous magnetic moment of the physical electron,’ not with the Bohr magneton, so that the ring radius is only a tiny fraction of the electron’s reduced Compton wavelength.

Symmetry-protected zero-mode laser with a tunable spatial profile

NASA Astrophysics Data System (ADS)

Ge, Li

Majorana zero modes in condense matter systems have attracted considerable interest in topological quantum computation. In contrast, while robust zero modes have been observed in various photonic lattices, it remains an open question whether they can be used for the same purpose. To advance significantly the state-of-the-art in zero-mode photonics, new inspirations are needed for a better design and control of photonic systems. Using the zero modes protected by non-Hermitian particle-hole symmetry in a photonic lattice and the spatial degrees of freedom they offer, we propose a single-mode, fixed-frequency, and spatially tunable zero-mode laser. The system does not need to have zero modes before a localized pump is applied; they are created by the spontaneous restoration of particle-hole symmetry. By modifying this process using different pump configurations, we present a versatile way to tune the spatial profile of our zero-mode laser, with its lasing frequency pinned at the zero energy. Such a zero-mode laser may find applications in telecommunication, where spatial encoding is held by some to be last frontier of signal processing. This project is supported by the NSF under Grant No. DMR-1506987.

Topology and Edge Modes in Quantum Critical Chains

NASA Astrophysics Data System (ADS)

Verresen, Ruben; Jones, Nick G.; Pollmann, Frank

2018-02-01

We show that topology can protect exponentially localized, zero energy edge modes at critical points between one-dimensional symmetry-protected topological phases. This is possible even without gapped degrees of freedom in the bulk—in contrast to recent work on edge modes in gapless chains. We present an intuitive picture for the existence of these edge modes in the case of noninteracting spinless fermions with time-reversal symmetry (BDI class of the tenfold way). The stability of this phenomenon relies on a topological invariant defined in terms of a complex function, counting its zeros and poles inside the unit circle. This invariant can prevent two models described by the same conformal field theory (CFT) from being smoothly connected. A full classification of critical phases in the noninteracting BDI class is obtained: Each phase is labeled by the central charge of the CFT, c ∈1/2 N , and the topological invariant, ω ∈Z . Moreover, c is determined by the difference in the number of edge modes between the phases neighboring the transition. Numerical simulations show that the topological edge modes of critical chains can be stable in the presence of interactions and disorder.

Computational and Matrix Isolation Studies of (2- and 3-Furyl)methylene

DTIC Science & Technology

1994-01-01

ynal, (Appendix 3) Simple HF calculations using the 6-31 G basis set + ZPE (zero point energy correction applied) predict 2.2 to be more stable in both...QCISD(T)/6-31 1 G** + ZPE predict the triplet to more stable by 2.9 Kcal/mol. However, calculations using MP4SDTQ/6-31 1 G + ZPE predict the singlet to...calculated frequencies were scaled by a factor of 0.9. 53 Table 2.30 Calculated ZPE for 2-Oxabicyclo(3.1.0]hexa-3,5-diene.a Zero Point Energy 49.9 (KcaVmol

Renormalized stress-energy tensor near the horizon of a slowly evolving, rotating black hole

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

Frolov, V.P.; Thorne, K.S.

1989-04-15

The renormalized expectation value of the stress-energy tensor /sup ren/ of a quantum field in an arbitrary quantum state near the future horizon of a rotating (Kerr) black hole is derived in two very different ways: One derivation (restricted for simplicity to a massless scalar field) makes use of traditional techniques of quantum field theory in curved spacetime, augmented by a variant of the ''eta formalism'' for handling superradiant modes. The other derivation (valid for any quantum field) uses the equivalence principle to infer, from /sup ren/ in flat spacetime, what must be /sup ren/ near the hole's horizon. Themore » two derivations give the same result: a result in accord with a previous conjecture by Zurek and Thorne: /sup ren/, in any quantum state, is equal to that, /sup ZAMO/, which zero-angular-momentum observers (ZAMO's) would compute from their own physical measurements near the horizon, plus a vacuum-polarization contribution T/sub ..mu..//sub ..nu..//sup vac pol/, which is the negative of the stress-energy of a rigidly rotating thermal reservoir with angular velocity equal to that of the horizon ..cap omega../sub H/, and (red-shifted) temperature equal to that of the Hawking temperature T/sub H/.« less

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

Sun, Zhigang, E-mail: zsun@dicp.ac.cn; Yu, Dequan; Xie, Wenbo

The O + O{sub 2} isotope exchange reactions play an important role in determining the oxygen isotopic composition of a number of trace gases in the atmosphere, and their temperature dependence and kinetic isotope effects (KIEs) provide important constraints on our understanding of the origin and mechanism of these and other unusual oxygen KIEs important in the atmosphere. This work reports a quantum dynamics study of the title reactions on the newly constructed Dawes-Lolur-Li-Jiang-Guo (DLLJG) potential energy surface (PES). The thermal reaction rate coefficients of both the {sup 18}O + {sup 32}O{sub 2} and {sup 16}O + {sup 36}O{sub 2}more » reactions obtained using the DLLJG PES exhibit a clear negative temperature dependence, in sharp contrast with the positive temperature dependence obtained using the earlier modified Siebert-Schinke-Bittererova (mSSB) PES. In addition, the calculated KIE shows an improved agreement with the experiment. These results strongly support the absence of the “reef” structure in the entrance/exit channels of the DLLJG PES, which is present in the mSSB PES. The quantum dynamics results on both PESs attribute the marked KIE to strong near-threshold reactive resonances, presumably stemming from the mass differences and/or zero point energy difference between the diatomic reactant and product. The accurate characterization of the reactivity for these near-thermoneutral reactions immediately above the reaction threshold is important for correct characterization of the thermal reaction rate coefficients.« less

Finite Density Condensation and Scattering Data: A Study in ϕ4 Lattice Field Theory

NASA Astrophysics Data System (ADS)

Gattringer, Christof; Giuliani, Mario; Orasch, Oliver

2018-06-01

We study the quantum field theory of a charged ϕ4 field in lattice regularization at finite density and low temperature in 2 and 4 dimensions with the goal of analyzing the connection of condensation phenomena to scattering data in a nonperturbative way. The sign problem of the theory at nonzero chemical potential μ is overcome by using a worldline representation for the Monte Carlo simulation. At low temperature we study the particle number as a function of μ and observe the steps for 1-, 2-, and 3-particle condensation. We determine the corresponding critical values μncrit , n =1 , 2, 3 and analyze their dependence on the spatial extent L of the lattice. Linear combinations of the μncrit give the interaction energies in the 2- and 3-particle sectors and their dependence on L is related to scattering data by Lüscher's formula and its generalizations to three particles. For two dimensions we determine the scattering phase shift and for four dimensions the scattering length. We cross-check our results with a determination of the mass and the 2- and 3-particle energies from conventional 2-, 4-, and 6-point correlators at zero chemical potential. The letter demonstrates that the physics of condensation at finite density and low temperature is closely related to scattering data of a quantum field theory.

Spectral analysis of fundamental signal and noise performances in photoconductors for mammography.

PubMed

Kim, Ho Kyung; Lim, Chang Hwy; Tanguay, Jesse; Yun, Seungman; Cunningham, Ian A

2012-05-01

This study investigates the fundamental signal and noise performance limitations imposed by the stochastic nature of x-ray interactions in selected photoconductor materials, such as Si, a-Se, CdZnTe, HgI(2), PbI(2), PbO, and TlBr, for x-ray spectra typically used in mammography. It is shown how Monte Carlo simulations can be combined with a cascaded model to determine the absorbed energy distribution for each combination of photoconductor and x-ray spectrum. The model is used to determine the quantum efficiency, mean energy absorption per interaction, Swank noise factor, secondary quantum noise, and zero-frequency detective quantum efficiency (DQE). The quantum efficiency of materials with higher atomic number and density demonstrates a larger dependence on convertor thickness than those with lower atomic number and density with the exception of a-Se. The mean deposited energy increases with increasing average energy of the incident x-ray spectrum. HgI(2), PbI(2), and CdZnTe demonstrate the largest increase in deposited energy with increasing mass loading and a-Se and Si the smallest. The best DQE performances are achieved with PbO and TlBr. For mass loading greater than 100 mg cm(-2), a-Se, HgI(2), and PbI(2) provide similar DQE values to PbO and TlBr. The quantum absorption efficiency, average deposited energy per interacting x-ray, Swank noise factor, and detective quantum efficiency are tabulated by means of graphs which may help with the design and selection of materials for photoconductor-based mammography detectors. Neglecting the electrical characteristics of photoconductor materials and taking into account only x-ray interactions, it is concluded that PbO shows the strongest signal-to-noise ratio performance of the materials investigated in this study.

Quantum Tunneling of Magnetization in Ultrasmall Half-Metallic V3O4 Quantum Dots: Displaying Quantum Superparamagnetic State

PubMed Central

Xiao, Chong; Zhang, Jiajia; Xu, Jie; Tong, Wei; Cao, Boxiao; Li, Kun; Pan, Bicai; Su, Haibin; Xie, Yi

2012-01-01

Quantum tunneling of magnetization (QTMs), stemming from their importance for understanding materials with unconventional properties, has continued to attract widespread theoretical and experimental attention. However, the observation of QTMs in the most promising candidates of molecular magnets and few iron-based compounds is limited to very low temperature. Herein, we first highlight a simple system, ultrasmall half-metallic V3O4 quantum dots, as a promising candidate for the investigation of QTMs at high temperature. The quantum superparamagnetic state (QSP) as a high temperature signature of QTMs is observed at 16 K, which is beyond absolute zero temperature and much higher than that of conventional iron-based compounds due to the stronger spin-orbital coupling of V3+ ions bringing high anisotropy energy. It is undoubtedly that this ultrasmall quantum dots, V3O4, offers not only a promising candidate for theoretical understanding of QTMs but also a very exciting possibility for computers using mesoscopic magnets. PMID:23091695

Harvesting dissipated energy with a mesoscopic ratchet

NASA Astrophysics Data System (ADS)

Roche, B.; Roulleau, P.; Jullien, T.; Jompol, Y.; Farrer, I.; Ritchie, D. A.; Glattli, D. C.

2015-04-01

The search for new efficient thermoelectric devices converting waste heat into electrical energy is of major importance. The physics of mesoscopic electronic transport offers the possibility to develop a new generation of nanoengines with high efficiency. Here we describe an all-electrical heat engine harvesting and converting dissipated power into an electrical current. Two capacitively coupled mesoscopic conductors realized in a two-dimensional conductor form the hot source and the cold converter of our device. In the former, controlled Joule heating generated by a voltage-biased quantum point contact results in thermal voltage fluctuations. By capacitive coupling the latter creates electric potential fluctuations in a cold chaotic cavity connected to external leads by two quantum point contacts. For unequal quantum point contact transmissions, a net electrical current is observed proportional to the heat produced.

Decoherence can relax cosmic acceleration

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

Markkanen, Tommi

In this work we investigate the semi-classical backreaction for a quantised conformal scalar field and classical vacuum energy. In contrast to the usual approximation of a closed system, our analysis includes an environmental sector such that a quantum-to-classical transition can take place. We show that when the system decoheres into a mixed state with particle number as the classical observable de Sitter space is destabilized, which is observable as a gradually decreasing Hubble rate. In particular we show that at late times this mechanism can drive the curvature of the Universe to zero and has an interpretation as the decaymore » of the vacuum energy demonstrating that quantum effects can be relevant for the fate of the Universe.« less

Quantum mechanics in rotating-radio-frequency traps and Penning traps with a quadrupole rotating field

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

Abe, K.; Hasegawa, T.

2010-03-15

Quantum-mechanical analysis of ion motion in a rotating-radio-frequency (rrf) trap or in a Penning trap with a quadrupole rotating field is carried out. Rrf traps were introduced by Hasegawa and Bollinger [Phys. Rev. A 72, 043404 (2005)]. The classical motion of a single ion in this trap is described by only trigonometric functions, whereas in the conventional linear radio-frequency (rf) traps it is by the Mathieu functions. Because of the simple classical motion in the rrf trap, it is expected that the quantum-mechanical analysis of the rrf traps is also simple compared to that of the linear rf traps. Themore » analysis of Penning traps with a quadrupole rotating field is also possible in a way similar to the rrf traps. As a result, the Hamiltonian in these traps is the same as the two-dimensional harmonic oscillator, and energy levels and wave functions are derived as exact results. In these traps, it is found that one of the vibrational modes in the rotating frame can have negative energy levels, which means that the zero-quantum-number state (''ground'' state) is the highest energy state.« less

Squeezed cooling of mechanical motion beyond the resolved-sideband limit

NASA Astrophysics Data System (ADS)

Yang, Cheng; Zhang, Lin; Zhang, Weiping

2018-04-01

Cavity optomechanics provides a unique platform for controlling micromechanical systems by means of optical fields that cross the classical-quantum boundary to achieve solid foundations for quantum technologies. Currently, optomechanical resonators have become promising candidates for the development of precisely controlled nano-motors, ultrasensitive sensors and robust quantum information processors. For all these applications, a crucial requirement is to cool the mechanical resonators down to their quantum ground states. In this paper, we present a novel cooling scheme to further cool a micromechanical resonator via the noise squeezing effect. One quadrature in such a resonator can be squeezed to induce enhanced fluctuations in the other, “heated” quadrature, which can then be used to cool the mechanical motion via conventional optomechanical coupling. Our theoretical analysis and numerical calculations demonstrate that this squeeze-and-cool mechanism offers a quick technique for deeply cooling a macroscopic mechanical resonator to an unprecedented temperature region below the zero-point fluctuations.

Candidate Elastic Quantum Critical Point in LaCu 6 - x Au x

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

Poudel, Lekh; May, Andrew F.; Koehler, Michael R.

2016-11-30

In this paper, the structural properties of LaCu 6-xAu x are studied using neutron diffraction, x-ray diffraction, and heat capacity measurements. The continuous orthorhombic-monoclinic structural phase transition in LaCu 6 is suppressed linearly with Au substitution until a complete suppression of the structural phase transition occurs at the critical composition x c=0.3. Heat capacity measurements at low temperatures indicate residual structural instability at x c. The instability is ferroelastic in nature, with density functional theory calculations showing negligible coupling to electronic states near the Fermi level. Finally, the data and calculations presented here are consistent with the zero temperature terminationmore » of a continuous structural phase transition suggesting that the LaCu 6-xAu x series hosts an elastic quantum critical point.« less

Reaction mechanism of guanidinoacetate methyltransferase, concerted or step-wise

PubMed Central

Zhang, Xiaodong; Bruice, Thomas C.

2006-01-01

We describe a quantum mechanics/molecular mechanics investigation of the guanidinoacetate methyltransferase catalyzed reaction, which shows that proton transfer from guanidinoacetate (GAA) to Asp-134 and methyl transfer from S-adenosyl-l-methionine (AdoMet) to GAA are concerted. By self-consistent-charge density functional tight binding/molecular mechanics, the bond lengths in the concerted mechanism's transition state are 1.26 Å for both the OD1 (Asp-134)–HE (GAA) and HE (GAA)–NE (GAA) bonds, and 2.47 and 2.03 Å for the S8 (AdoMet)–C9 (AdoMet) and C9 (AdoMet)–NE (GAA) bonds, respectively. The potential-energy barrier (ΔE‡) determined by single-point B3LYP/6–31+G*//MM is 18.9 kcal/mol. The contributions of the entropy (−TΔS‡) and zero-point energy corrections Δ(ZPE)‡ by normal mode analysis are 2.3 kcal/mol and −1.7 kcal/mol, respectively. Thus, the activation enthalpy of this concerted mechanism is predicted to be ΔH‡ = ΔE‡ + Δ(ZPE)‡ = 17.2 kcal/mol. The calculated free-energy barrier for the concerted mechanism is ΔG‡ = 19.5 kcal/mol, which is in excellent agreement with the value of 19.0 kcal/mol calculated from the experimental rate constant (3.8 ± 0.2·min−1). PMID:17053070

Quantum critical point revisited by dynamical mean-field theory

NASA Astrophysics Data System (ADS)

Xu, Wenhu; Kotliar, Gabriel; Tsvelik, Alexei M.

2017-03-01

Dynamical mean-field theory is used to study the quantum critical point (QCP) in the doped Hubbard model on a square lattice. The QCP is characterized by a universal scaling form of the self-energy and a spin density wave instability at an incommensurate wave vector. The scaling form unifies the low-energy kink and the high-energy waterfall feature in the spectral function, while the spin dynamics includes both the critical incommensurate and high-energy antiferromagnetic paramagnons. We use the frequency-dependent four-point correlation function of spin operators to calculate the momentum-dependent correction to the electron self-energy. By comparing with the calculations based on the spin-fermion model, our results indicate the frequency dependence of the quasiparticle-paramagnon vertices is an important factor to capture the momentum dependence in quasiparticle scattering.

Quantum critical point revisited by dynamical mean-field theory

DOE PAGES

Xu, Wenhu; Kotliar, Gabriel; Tsvelik, Alexei M.

2017-03-31

Dynamical mean-field theory is used to study the quantum critical point (QCP) in the doped Hubbard model on a square lattice. We characterize the QCP by a universal scaling form of the self-energy and a spin density wave instability at an incommensurate wave vector. The scaling form unifies the low-energy kink and the high-energy waterfall feature in the spectral function, while the spin dynamics includes both the critical incommensurate and high-energy antiferromagnetic paramagnons. Here, we use the frequency-dependent four-point correlation function of spin operators to calculate the momentum-dependent correction to the electron self-energy. Furthermore, by comparing with the calculations basedmore » on the spin-fermion model, our results indicate the frequency dependence of the quasiparticle-paramagnon vertices is an important factor to capture the momentum dependence in quasiparticle scattering.« less

Precise Control of Quantum Confinement in Cesium Lead Halide Perovskite Quantum Dots via Thermodynamic Equilibrium.

PubMed

Dong, Yitong; Qiao, Tian; Kim, Doyun; Parobek, David; Rossi, Daniel; Son, Dong Hee

2018-05-09

Cesium lead halide (CsPbX 3 ) nanocrystals have emerged as a new family of materials that can outperform the existing semiconductor nanocrystals due to their superb optical and charge-transport properties. However, the lack of a robust method for producing quantum dots with controlled size and high ensemble uniformity has been one of the major obstacles in exploring the useful properties of excitons in zero-dimensional nanostructures of CsPbX 3 . Here, we report a new synthesis approach that enables the precise control of the size based on the equilibrium rather than kinetics, producing CsPbX 3 quantum dots nearly free of heterogeneous broadening in their exciton luminescence. The high level of size control and ensemble uniformity achieved here will open the door to harnessing the benefits of excitons in CsPbX 3 quantum dots for photonic and energy-harvesting applications.

High-energy zero-norm states and symmetries of string theory.

PubMed

Chan, Chuan-Tsung; Ho, Pei-Ming; Lee, Jen-Chi; Teraguchi, Shunsuke; Yang, Yi

2006-05-05

High-energy limit of zero-norm states in the old covariant first quantized spectrum of the 26D open bosonic string, together with the assumption of a smooth behavior of string theory in this limit, are used to derive infinitely many linear relations among the leading high-energy, fixed-angle behavior of four-point functions of different string states. As a result, ratios among all high-energy scattering amplitudes of four arbitrary string states can be calculated algebraically and the leading order amplitudes can be expressed in terms of that of four tachyons as conjectured by Gross in 1988. A dual calculation can also be performed and equivalent results are obtained by taking the high-energy limit of Virasoro constraints. Finally, we compute all high-energy scattering amplitudes of three tachyons and one massive state at the leading order by saddle-point approximation to verify our results.

Thermodynamics of finite systems: a key issues review

NASA Astrophysics Data System (ADS)

Swendsen, Robert H.

2018-07-01

A little over ten years ago, Campisi, and Dunkel and Hilbert, published papers claiming that the Gibbs (volume) entropy of a classical system was correct, and that the Boltzmann (surface) entropy was not. They claimed further that the quantum version of the Gibbs entropy was also correct, and that the phenomenon of negative temperatures was thermodynamically inconsistent. Their work began a vigorous debate of exactly how the entropy, both classical and quantum, should be defined. The debate has called into question the basis of thermodynamics, along with fundamental ideas such as whether heat always flows from hot to cold. The purpose of this paper is to sum up the present status—admittedly from my point of view. I will show that standard thermodynamics, with some minor generalizations, is correct, and the alternative thermodynamics suggested by Hilbert, Hänggi, and Dunkel is not. Heat does not flow from cold to hot. Negative temperatures are thermodynamically consistent. The small ‘errors’ in the Boltzmann entropy that started the whole debate are shown to be a consequence of the micro-canonical assumption of an energy distribution of zero width. Improved expressions for the entropy are found when this assumption is abandoned.

Quantum dot quantum cascade infrared photodetector

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

Wang, Xue-Jiao; Zhai, Shen-Qiang; Zhuo, Ning

2014-04-28

We demonstrate an InAs quantum dot quantum cascade infrared photodetector operating at room temperature with a peak detection wavelength of 4.3 μm. The detector shows sensitive photoresponse for normal-incidence light, which is attributed to an intraband transition of the quantum dots and the following transfer of excited electrons on a cascade of quantum levels. The InAs quantum dots for the infrared absorption were formed by making use of self-assembled quantum dots in the Stranski–Krastanov growth mode and two-step strain-compensation design based on InAs/GaAs/InGaAs/InAlAs heterostructure, while the following extraction quantum stairs formed by LO-phonon energy are based on a strain-compensated InGaAs/InAlAs chirpedmore » superlattice. Johnson noise limited detectivities of 3.64 × 10{sup 11} and 4.83 × 10{sup 6} Jones at zero bias were obtained at 80 K and room temperature, respectively. Due to the low dark current and distinct photoresponse up to room temperature, this device can form high temperature imaging.« less

Driven topological systems in the classical limit

NASA Astrophysics Data System (ADS)

Duncan, Callum W.; Öhberg, Patrik; Valiente, Manuel

2017-03-01

Periodically driven quantum systems can exhibit topologically nontrivial behavior, even when their quasienergy bands have zero Chern numbers. Much work has been conducted on noninteracting quantum-mechanical models where this kind of behavior is present. However, the inclusion of interactions in out-of-equilibrium quantum systems can prove to be quite challenging. On the other hand, the classical counterpart of hard-core interactions can be simulated efficiently via constrained random walks. The noninteracting model, proposed by Rudner et al. [Phys. Rev. X 3, 031005 (2013), 10.1103/PhysRevX.3.031005], has a special point for which the system is equivalent to a classical random walk. We consider the classical counterpart of this model, which is exact at a special point even when hard-core interactions are present, and show how these quantitatively affect the edge currents in a strip geometry. We find that the interacting classical system is well described by a mean-field theory. Using this we simulate the dynamics of the classical system, which show that the interactions play the role of Markovian, or time-dependent disorder. By comparing the evolution of classical and quantum edge currents in small lattices, we find regimes where the classical limit considered gives good insight into the quantum problem.

Quantum ratchet effect in a time non-uniform double-kicked model

NASA Astrophysics Data System (ADS)

Chen, Lei; Wang, Zhen-Yu; Hui, Wu; Chu, Cheng-Yu; Chai, Ji-Min; Xiao, Jin; Zhao, Yu; Ma, Jin-Xiang

2017-07-01

The quantum ratchet effect means that the directed transport emerges in a quantum system without a net force. The delta-kicked model is a quantum Hamiltonian model for the quantum ratchet effect. This paper investigates the quantum ratchet effect based on a time non-uniform double-kicked model, in which two flashing potentials alternately act on a particle with a homogeneous initial state of zero momentum, while the intervals between adjacent actions are not equal. The evolution equation of the state of the particle is derived from its Schrödinger equation, and the numerical method to solve the evolution equation is pointed out. The results show that quantum resonances can induce the ratchet effect in this time non-uniform double-kicked model under certain conditions; some quantum resonances, which cannot induce the ratchet effect in previous models, can induce the ratchet effect in this model, and the strengths of the ratchet effect in this model are stronger than those in previous models under certain conditions. These results enrich people’s understanding of the delta-kicked model, and provides a new optional scheme to control the quantum transport of cold atoms in experiment.

Spin zero Hawking radiation for non-zero-angular momentum mode

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

Ngampitipan, Tritos; Bonserm, Petarpa; Visser, Matt

2015-05-15

Black hole greybody factors carry some quantum black hole information. Studying greybody factors may lead to understanding the quantum nature of black holes. However, solving for exact greybody factors in many black hole systems is impossible. One way to deal with this problem is to place some rigorous analytic bounds on the greybody factors. In this paper, we calculate rigorous bounds on the greybody factors for spin zero hawking radiation for non-zero-angular momentum mode from the Kerr-Newman black holes.

Emission spectra of a laser based on an In(Ga)As/GaAs quantum-dot superlattice

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

Sobolev, M. M., E-mail: m.sobolev@mail.ioffe.ru; Buyalo, M. S.; Nevedomskiy, V. N.

2015-10-15

The spectral characteristics of a laser with an active region based on a ten-layer system of In(Ga)As/GaAs vertically correlated quantum dots with 4.5-nm GaAs spacer layers between InAs quantum dots are studied under the conditions of spontaneous and stimulated emission, depending on the current and the duration of pump pulses. Data obtained by transmission electron microscopy and electroluminescence and absorption polarization anisotropy measurements make it possible to demonstrate that the investigated system of tunnel-coupled InAs quantum dots separated by thin GaAs barriers represents a quantum-dot superlattice. With an increase in the laser pump current, the electroluminescence intensity increases linearly andmore » the spectral position of the electroluminescence maximum shifts to higher energies, which is caused by the dependence of the miniband density-of-states distribution on the pump current. Upon exceeding the threshold current, multimode lasing via the miniband ground state is observed. One of the lasing modes can be attributed to the zero-phonon line, and the other is determined by the longitudinal-optical phonon replica of quantum-dot emission. The results obtained give evidence that, under conditions of the laser pumping of an In(Ga)As/GaAs quantum-dot superlattice, strong coupling between the discrete electron states in the miniband and optical phonons takes place. This leads to the formation of quantum-dot polarons, resulting from the resonant mixing of electronic states whose energy separation is comparable to the optical-phonon energy.« less

Particle detection and non-detection in a quantum time of arrival measurement

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

Sombillo, Denny Lane B., E-mail: dsombillo@nip.upd.edu.ph; Galapon, Eric A.

2016-01-15

The standard time-of-arrival distribution cannot reproduce both the temporal and the spatial profile of the modulus squared of the time-evolved wave function for an arbitrary initial state. In particular, the time-of-arrival distribution gives a non-vanishing probability even if the wave function is zero at a given point for all values of time. This poses a problem in the standard formulation of quantum mechanics where one quantizes a classical observable and uses its spectral resolution to calculate the corresponding distribution. In this work, we show that the modulus squared of the time-evolved wave function is in fact contained in one ofmore » the degenerate eigenfunctions of the quantized time-of-arrival operator. This generalizes our understanding of quantum arrival phenomenon where particle detection is not a necessary requirement, thereby providing a direct link between time-of-arrival quantization and the outcomes of the two-slit experiment. -- Highlights: •The time-evolved position density is contained in the standard TOA distribution. •Particle may quantum mechanically arrive at a given point without being detected. •The eigenstates of the standard TOA operator are linked to the two-slit experiment.« less

Probing the degenerate states of V-point singularities.

PubMed

Ram, B S Bhargava; Sharma, Anurag; Senthilkumaran, Paramasivam

2017-09-15

V-points are polarization singularities in spatially varying linearly polarized optical fields and are characterized by the Poincare-Hopf index η. Each V-point singularity is a superposition of two oppositely signed orbital angular momentum states in two orthogonal spin angular momentum states. Hence, a V-point singularity has zero net angular momentum. V-points with given |η| have the same (amplitude) intensity distribution but have four degenerate polarization distributions. Each of these four degenerate states also produce identical diffraction patterns. Hence to distinguish these degenerate states experimentally, we present in this Letter a method involving a combination of polarization transformation and diffraction. This method also shows the possibility of using polarization singularities in place of phase singularities in optical communication and quantum information processing.

On the non-Arrhenius temperature dependence of the interwell electron tunneling rate in quasi two dimensional organic quantum wells

NASA Astrophysics Data System (ADS)

Jeong, I. S.; Scott, K.; Donovan, K. J.; Wilson, E. G.

2000-11-01

The tunneling rate of photocreated charge carriers between layers in Langmuir-Blodgett multilayer structures is measured indirectly using the novel technique of bimolecular recombination quenching. The tunneling rate is measured as a function of the applied electrostatic potential difference between the layers as the temperature is varied between 300 and 4 K. This dependence is examined in light of the Marcus theory of charge transfer where the electrostatic potential replaces the chemical potential as the driving potential. The expectations of the Marcus theory are not met and the rate is effectively temperature independent, contrary to expectation. Other mechanisms are explored that may explain the lack of temperature dependence including the role of high frequency vibrations and the role of the zero point energy of those vibrations. The temperature dependence of the exciton dissociation probability is also examined.

Antiresonance and decoupling in electronic transport through parallel-coupled quantum-dot structures with laterally-coupled Majorana zero modes

NASA Astrophysics Data System (ADS)

Zhang, Ya-Jing; Zhang, Lian-Lian; Jiang, Cui; Gong, Wei-Jiang

2018-02-01

We theoretically investigate the electronic transport through a parallel-coupled multi-quantum-dot system, in which the terminal dots of a one-dimensional quantum-dot chain are embodied in the two arms of an Aharonov-Bohm interferometer. It is found that in the structures of odd(even) dots, all their even(odd) molecular states have opportunities to decouple from the leads, and in this process antiresonance occurs which are accordant with the odd(even)-numbered eigenenergies of the sub-molecule without terminal dots. Next when Majorana zero modes are introduced to couple laterally to the terminal dots, the antiresonance and decoupling phenomena still co-exist in the quantum transport process. Such a result can be helpful in understanding the special influence of Majorana zero mode on the electronic transport through quantum-dot systems.

Wave-packet formation at the zero-dispersion point in the Gardner-Ostrovsky equation.

PubMed

Whitfield, A J; Johnson, E R

2015-05-01

The long-time effect of weak rotation on an internal solitary wave is the decay into inertia-gravity waves and the eventual emergence of a coherent, steadily propagating, nonlinear wave packet. There is currently no entirely satisfactory explanation as to why these wave packets form. Here the initial value problem is considered within the context of the Gardner-Ostrovsky, or rotation-modified extended Korteweg-de Vries, equation. The linear Gardner-Ostrovsky equation has maximum group velocity at a critical wave number, often called the zero-dispersion point. It is found here that a nonlinear splitting of the wave-number spectrum at the zero-dispersion point, where energy is shifted into the modulationally unstable regime of the Gardner-Ostrovsky equation, is responsible for the wave-packet formation. Numerical comparisons of the decay of a solitary wave in the Gardner-Ostrovsky equation and a derived nonlinear Schrödinger equation at the zero-dispersion point are used to confirm the spectral splitting.

Elementary Aharonov-Bohm system in three space dimensions: Quantum attraction with no classical force

NASA Astrophysics Data System (ADS)

Goldhaber, Alfred; Requist, Ryan

2003-07-01

As a consequence of the Aharonov-Bohm effect, there is a quantum-induced attraction between a charged particle and a rigid, impenetrable hoop made from an arbitrarily thin tube containing a superconductor quantum of magnetic flux. This is remarkable because in classical physics there is no force between the two objects, and quantum-mechanical effects (associated with uncertainty-principle energy) generally are repulsive rather than attractive. For an incident spinless charged particle in a P wave (in a configuration with total angular momentum zero) we verify a resonance just above threshold using the Kohn variational principle in its S-matrix form. Even if optimistic choices of parameters describing a model system with these properties were feasible, the temperature required to observe the resonance would be far lower than has yet been attained in the laboratory.

Modeling electron fractionalization with unconventional Fock spaces.

PubMed

Cobanera, Emilio

2017-08-02

It is shown that certain fractionally-charged quasiparticles can be modeled on D-dimensional lattices in terms of unconventional yet simple Fock algebras of creation and annihilation operators. These unconventional Fock algebras are derived from the usual fermionic algebra by taking roots (the square root, cubic root, etc) of the usual fermionic creation and annihilation operators. If the fermions carry non-Abelian charges, then this approach fractionalizes the Abelian charges only. In particular, the mth-root of a spinful fermion carries charge e/m and spin 1/2. Just like taking a root of a complex number, taking a root of a fermion yields a mildly non-unique result. As a consequence, there are several possible choices of quantum exchange statistics for fermion-root quasiparticles. These choices are tied to the dimensionality [Formula: see text] of the lattice by basic physical considerations. One particular family of fermion-root quasiparticles is directly connected to the parafermion zero-energy modes expected to emerge in certain mesoscopic devices involving fractional quantum Hall states. Hence, as an application of potential mesoscopic interest, I investigate numerically the hybridization of Majorana and parafermion zero-energy edge modes caused by fractionalizing but charge-conserving tunneling.

Experimental Determination of Dynamical Lee-Yang Zeros

NASA Astrophysics Data System (ADS)

Brandner, Kay; Maisi, Ville F.; Pekola, Jukka P.; Garrahan, Juan P.; Flindt, Christian

2017-05-01

Statistical physics provides the concepts and methods to explain the phase behavior of interacting many-body systems. Investigations of Lee-Yang zeros—complex singularities of the free energy in systems of finite size—have led to a unified understanding of equilibrium phase transitions. The ideas of Lee and Yang, however, are not restricted to equilibrium phenomena. Recently, Lee-Yang zeros have been used to characterize nonequilibrium processes such as dynamical phase transitions in quantum systems after a quench or dynamic order-disorder transitions in glasses. Here, we experimentally realize a scheme for determining Lee-Yang zeros in such nonequilibrium settings. We extract the dynamical Lee-Yang zeros of a stochastic process involving Andreev tunneling between a normal-state island and two superconducting leads from measurements of the dynamical activity along a trajectory. From the short-time behavior of the Lee-Yang zeros, we predict the large-deviation statistics of the activity which is typically difficult to measure. Our method paves the way for further experiments on the statistical mechanics of many-body systems out of equilibrium.

A Schrödinger equation for solving the Bender-Brody-Müller conjecture

NASA Astrophysics Data System (ADS)

Moxley, Frederick Ira

2017-11-01

The Hamiltonian of a quantum mechanical system has an affiliated spectrum. If this spectrum is the sequence of prime numbers, a connection between quantum mechanics and the nontrivial zeros of the Riemann zeta function can be made. In this case, the Riemann zeta function is analogous to chaotic quantum systems, as the harmonic oscillator is for integrable quantum systems. Such quantum Riemann zeta function analogies have led to the Bender-Brody-Müller (BBM) conjecture, which involves a non-Hermitian Hamiltonian that maps to the zeros of the Riemann zeta function. If the BBM Hamiltonian can be shown to be Hermitian, then the Riemann Hypothesis follows. As such, herein we perform a symmetrization procedure of the BBM Hamiltonian to obtain a unique Hermitian Hamiltonian that maps to the zeros of the analytic continuation of the Riemann zeta function, and discuss the eigenvalues of the results. Moreover, a second quantization of the resulting Schrödinger equation is performed, and a convergent solution for the nontrivial zeros of the analytic continuation of the Riemann zeta function is obtained. Finally, the Hilbert-Pólya conjecture is discussed, and it is heuristically shown that the real part of every nontrivial zero of the Riemann zeta function converges at σ = 1/2.

Electronic Zero-Point Oscillations in the Strong-Interaction Limit of Density Functional Theory.

PubMed

Gori-Giorgi, Paola; Vignale, Giovanni; Seidl, Michael

2009-04-14

The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron Hamiltonian, this same operator is multiplied by a real parameter λ varying between 0 (Kohn-Sham system) and 1 (physical system). In this process, usually called adiabatic connection, the one-electron density is kept fixed by a suitable local one-body potential. The strong-interaction limit of density functional theory, defined as the limit λ→∞, turns out to be like the opposite noninteracting Kohn-Sham limit (λ→0) mathematically simpler than the physical (λ = 1) case and can be used to build an approximate interpolation formula between λ→0 and λ→∞ for the exchange-correlation energy. Here we extend the systematic treatment of the λ→∞ limit [Phys. Rev. A 2007, 75, 042511] to the next leading term, describing zero-point oscillations of strictly correlated electrons, with numerical examples for small spherical atoms. We also propose an improved approximate functional for the zero-point term and a revised interpolation formula for the exchange-correlation energy satisfying more exact constraints.

Direct Measurements of Quantum Kinetic Energy Tensor in Stable and Metastable Water near the Triple Point: An Experimental Benchmark.

PubMed

Andreani, Carla; Romanelli, Giovanni; Senesi, Roberto

2016-06-16

This study presents the first direct and quantitative measurement of the nuclear momentum distribution anisotropy and the quantum kinetic energy tensor in stable and metastable (supercooled) water near its triple point, using deep inelastic neutron scattering (DINS). From the experimental spectra, accurate line shapes of the hydrogen momentum distributions are derived using an anisotropic Gaussian and a model-independent framework. The experimental results, benchmarked with those obtained for the solid phase, provide the state of the art directional values of the hydrogen mean kinetic energy in metastable water. The determinations of the direction kinetic energies in the supercooled phase, provide accurate and quantitative measurements of these dynamical observables in metastable and stable phases, that is, key insight in the physical mechanisms of the hydrogen quantum state in both disordered and polycrystalline systems. The remarkable findings of this study establish novel insight into further expand the capacity and accuracy of DINS investigations of the nuclear quantum effects in water and represent reference experimental values for theoretical investigations.

Proceedings of RIKEN BNL Resarch Center Workshop: Fluctuations, Correlations and RHIC Low Energy Runs

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

Karsch, F.; Kojo, T.; Mukherjee, S.

Most of our visible universe is made up of hadronic matter. Quantum Chromodynamics (QCD) is the theory of strong interaction that describes the hadronic matter. However, QCD predicts that at high enough temperatures and/or densities ordinary hadronic matter ceases to exist and a new form of matter is created, the so-called Quark Gluon Plasma (QGP). Non-perturbative lattice QCD simulations shows that for high temperature and small densities the transition from the hadronic to the QCD matter is not an actual phase transition, rather it takes place via a rapid crossover. On the other hand, it is generally believed that atmore » zero temperature and high densities such a transition is an actual first order phase transition. Thus, in the temperature-density phase diagram of QCD, the first order phase transition line emanating from the zero temperature high density region ends at some higher temperature where the transition becomes a crossover. The point at which the first order transition line turns into a crossover is a second order phase transition point belonging to three dimensional Ising universality class. This point is known as the QCD Critical End Point (CEP). For the last couple of years the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory has been performing experiments at lower energies in search of the elusive QCD CEP. In general critical behaviors are manifested through appearance of long range correlations and increasing fluctuations associated with the presence of mass-less modes in the vicinity of a second order phase transition. Experimental signatures of the CEP are likely to be found in observables related to fluctuations and correlations. Thus, one of the major focuses of the RHIC low energy scan program is to measure various experimental observables connected to fluctuations and correlations. On the other hand, with the start of the RHIC low energy scan program, a flurry of activities are taking place to provide solid theoretical background for the search of the CEP using observables related to fluctuations and correlations. While new data are pouring in from the RHIC low energy scan program, many recent advances have also been made in the phenomenological and lattice gauge theory sides in order to have a better theoretical understanding of the wealth of new data. This workshop tried to create a synergy between the experimental, phenomenological and lattice QCD aspects of the fluctuation and correlation related studies of the RHIC low energy scan program. The workshop brought together all the leading experts from related fields under the same forum to share new ideas among themselves in order to streamline the continuing search of CEP in the RHIC low energy scan program.« less

Generalization of the Time-Energy Uncertainty Relation of Anandan-Aharonov Type

NASA Technical Reports Server (NTRS)

Hirayama, Minoru; Hamada, Takeshi; Chen, Jin

1996-01-01

A new type of time-energy uncertainty relation was proposed recently by Anandan and Aharonov. Their formula, to estimate the lower bound of time-integral of the energy-fluctuation in a quantum state is generalized to the one involving a set of quantum states. This is achieved by obtaining an explicit formula for the distance between two finitely separated points in the Grassman manifold.