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Sample records for ground-state homonuclear molecules

  1. Calculation of Ground State Rotational Populations for Kinetic Gas Homonuclear Diatomic Molecules including Electron-Impact Excitation and Wall Collisions

    SciTech Connect

    David R. Farley

    2010-08-19

    A model has been developed to calculate the ground-state rotational populations of homonuclear diatomic molecules in kinetic gases, including the effects of electron-impact excitation, wall collisions, and gas feed rate. The equations are exact within the accuracy of the cross sections used and of the assumed equilibrating effect of wall collisions. It is found that the inflow of feed gas and equilibrating wall collisions can significantly affect the rotational distribution in competition with non-equilibrating electron-impact effects. The resulting steady-state rotational distributions are generally Boltzmann for N≥3, with a rotational temperature between the wall and feed gas temperatures. The N=0,1,2 rotational level populations depend sensitively on the relative rates of electron-impact excitation versus wall collision and gas feed rates.

  2. Boundary condition determined wave functions for the ground states of one- and two-electron homonuclear molecules

    NASA Astrophysics Data System (ADS)

    Patil, S. H.; Tang, K. T.; Toennies, J. P.

    1999-10-01

    Simple analytical wave functions satisfying appropriate boundary conditions are constructed for the ground states of one-and two-electron homonuclear molecules. Both the asymptotic condition when one electron is far away and the cusp condition when the electron coalesces with a nucleus are satisfied by the proposed wave function. For H2+, the resulting wave function is almost identical to the Guillemin-Zener wave function which is known to give very good energies. For the two electron systems H2 and He2++, the additional electron-electron cusp condition is rigorously accounted for by a simple analytic correlation function which has the correct behavior not only for r12→0 and r12→∞ but also for R→0 and R→∞, where r12 is the interelectronic distance and R, the internuclear distance. Energies obtained from these simple wave functions agree within 2×10-3 a.u. with the results of the most sophisticated variational calculations for all R and for all systems studied. This demonstrates that rather simple physical considerations can be used to derive very accurate wave functions for simple molecules thereby avoiding laborious numerical variational calculations.

  3. Generalized valence bond description of the ground states (X(1)Σg(+)) of homonuclear pnictogen diatomic molecules: N2, P2, and As2.

    PubMed

    Xu, Lu T; Dunning, Thom H

    2015-06-01

    The ground state, X1Σg+, of N2 is a textbook example of a molecule with a triple bond consisting of one σ and two π bonds. This assignment, which is usually rationalized using molecular orbital (MO) theory, implicitly assumes that the spins of the three pairs of electrons involved in the bonds are singlet-coupled (perfect pairing). However, for a six-electron singlet state, there are five distinct ways to couple the electron spins. The generalized valence bond (GVB) wave function lifts this restriction, including all of the five spin functions for the six electrons involved in the bond. For N2, we find that the perfect pairing spin function is indeed dominant at Re but that it becomes progressively less so from N2 to P2 and As2. Although the perfect pairing spin function is still the most important spin function in P2, the importance of a quasi-atomic spin function, which singlet couples the spins of the electrons in the σ orbitals while high spin coupling those of the electrons in the π orbitals on each center, has significantly increased relative to N2 and, in As2, the perfect pairing and quasi-atomic spin couplings are on essentially the same footing. This change in the spin coupling of the electrons in the bonding orbitals down the periodic table may contribute to the rather dramatic decrease in the strengths of the Pn2 bonds from N2 to As2 as well as in the increase in their chemical reactivity and should be taken into account in more detailed analyses of the bond energies in these species. We also compare the spin coupling in N2 with that in C2, where the quasi-atomic spin coupling dominants around Re. PMID:26575549

  4. Vibrational Cooling of Photoassociated Homonuclear Cold Molecules

    NASA Astrophysics Data System (ADS)

    Passagem, Henry; Ventura, Paulo; Tallant, Jonathan; Marcassa, Luis

    2015-05-01

    In this work, we produce vibrationally cold homonuclear Rb molecules using spontaneous optical pumping. The vibrationally cooled molecules are produced in three steps. In the first step, we use a photoassociation laser to produce molecules in high vibrational levels of the singlet ground state. Then in a second step, a 50 W broadband laser at 1071 nm, which bandwidth is about 2 nm, is used to transfer the molecules to lower vibrational levels via optical pumping through the excited state. This process transfers the molecules from vibrational levels around ν ~= 113 to a distribution of levels below ν = 35 . The molecules can be further cooled using a broadband light source near 685 nm. In order to obtain such broadband source, we have used a 5 mW superluminescent diode, which is amplified in a tapered amplifier using a double pass configuration. After the amplification, the spectrum is properly shaped and we end up with about 90 mW distributed in the 682-689 nm range. The final vibrational distribution is probed using resonance-enhanced multiphoton ionization with a pulsed dye laser near 670 nm operating at 4KHz. The results are presented and compared with theoretical simulations. This work was supported by Fapesp and INCT-IQ.

  5. Self-Entanglement and the Dissociation of Homonuclear Diatomic Molecules

    SciTech Connect

    Gonis, Antonios; Zhang, Xiaoguang; Nicholson, Don M; Stocks, George Malcolm

    2014-01-01

    The concept of self-entanglement is introduced to describe a mixed state or ensemble density as a pure state in an augmented Hilbert space formed by the products of the individual states forming a mixed state (or ensemble). We use this representation of mixed states to show that upon dissociation a neutral homonuclear diatomic molecule will separate into two neutral atoms.

  6. Effective volumes of hard homonuclear nonlinear triatomic molecules

    NASA Astrophysics Data System (ADS)

    Maeso, M. J.; Solana, J. R.

    Expressions to determine effective molecular volumes for nonlinear hard homonuclear triatomic molecules are derived. They are used, in combination with an equation of state previously proposed for hard-body molecular fluids, to reproduce accurately the existing simulation data for this kind of fluid, covering a wide range of bond angles.

  7. Explanation of the Permutation of the Sigma(p) and Pi Levels in Homonuclear Diatomic Molecules.

    ERIC Educational Resources Information Center

    Henri-Rousseau, Oliver; Boulil, Belkacem

    1978-01-01

    Explains using the linear combination of bonding orbitals methods; why two different diagrams are used to represent the molecules when the properties of homonuclear diatomic molecules are being discussed. (GA)

  8. Toward Triplet Ground State NaLi Molecules

    NASA Astrophysics Data System (ADS)

    Ebadi, Sepehr; Jamison, Alan; Rvachov, Timur; Jing, Li; Son, Hyungmok; Jiang, Yijun; Zwierlein, Martin; Ketterle, Wolfgang

    2016-05-01

    The NaLi molecule is expected to have a long lifetime in the triplet ground-state due to its fermionic nature, large rotational constant, and weak spin-orbit coupling. The triplet state has both electric and magnetic dipole moments, affording unique opportunities in quantum simulation and ultracold chemistry. We have mapped the excited state NaLi triplet potential by means of photoassociation spectroscopy. We report on this and our further progress toward the creation of the triplet ground-state molecules using STIRAP. NSF, ARO-MURI, Samsung, NSERC.

  9. Ultracold triplet molecules in the rovibrational ground state.

    PubMed

    Lang, F; Winkler, K; Strauss, C; Grimm, R; Denschlag, J Hecker

    2008-09-26

    We report here on the production of an ultracold gas of tightly bound Rb2 triplet molecules in the rovibrational ground state, close to quantum degeneracy. This is achieved by optically transferring weakly bound Rb2 molecules to the absolute lowest level of the ground triplet potential with a transfer efficiency of about 90%. The transfer takes place in a 3D optical lattice which traps a sizeable fraction of the tightly bound molecules with a lifetime exceeding 200 ms. PMID:18851446

  10. Coherent Transfer of Photoassociated Molecules into the Rovibrational Ground State

    NASA Astrophysics Data System (ADS)

    Inouye, Shin

    2011-05-01

    Recently, there have been impressive advances in methods of creating ultracold molecules from ultracold atomic gases. One of the key technologies used there is Stimulated Raman Adiabatic Passage (STIRAP), which has been successfully used for transferring Feshbach molecules into the rovibrational ground state. Since STIRAP relies on quantum coherence, it is unclear if STIRAP is also useful for non-polarized sample, like photo-associated molecules in a magneto-optical trap. Here we report on the SITRAP transfer of weakly bound molecules produced by photoassociation (PA). Laser cooled 41 K and 87 Rb atoms were first photo-associated into loosely-bound molecules in the X 1 Σ potential. Using v = 41, J = 1 level in the (3) 1 Σ potential as an intermediate level, we succeeded in transferring molecules in the v = 91, J = 0 level into the absolute ground state (X 1 Σ , v = 0, N = 0). High-resolution spectroscopy based on the coherent transfer revealed the hyperfine structure of both weakly-bound and tightly-bound molecules. Our results show that a pure sample of ultracold ground-state molecules is achieved via the all-optical association of laser-cooled atoms, opening possibilities to coherently manipulate a wide variety of molecules.In collaboration with Kiyotaka Aikawa, Kohei Oasa, University of Tokyo; Masahito Ueda, University of Tokyo, JST, ERATO; Jun Kobayashi, University of Tokyo; and Tetsuo Kishimoto, University of Electro-Communications.

  11. Even harmonic generation in isotropic media of dissociating homonuclear molecules

    PubMed Central

    Silva, R. E. F.; Rivière, P.; Morales, F.; Smirnova, O.; Ivanov, M.; Martín, F.

    2016-01-01

    Isotropic gases irradiated by long pulses of intense IR light can generate very high harmonics of the incident field. It is generally accepted that, due to the symmetry of the generating medium, be it an atomic or an isotropic molecular gas, only odd harmonics of the driving field can be produced. Here we show how the interplay of electronic and nuclear dynamics can lead to a marked breakdown of this standard picture: a substantial part of the harmonic spectrum can consist of even rather than odd harmonics. We demonstrate the effect using ab-initio solutions of the time-dependent Schrödinger equation for and its isotopes in full dimensionality. By means of a simple analytical model, we identify its physical origin, which is the appearance of a permanent dipole moment in dissociating homonuclear molecules, caused by light-induced localization of the electric charge during dissociation. The effect arises for sufficiently long laser pulses and the region of the spectrum where even harmonics are produced is controlled by pulse duration. Our results (i) show how the interplay of femtosecond nuclear and attosecond electronic dynamics, which affects the charge flow inside the dissociating molecule, is reflected in the nonlinear response, and (ii) force one to augment standard selection rules found in nonlinear optics textbooks by considering light-induced modifications of the medium during the generation process. PMID:27596609

  12. Even harmonic generation in isotropic media of dissociating homonuclear molecules.

    PubMed

    Silva, R E F; Rivière, P; Morales, F; Smirnova, O; Ivanov, M; Martín, F

    2016-01-01

    Isotropic gases irradiated by long pulses of intense IR light can generate very high harmonics of the incident field. It is generally accepted that, due to the symmetry of the generating medium, be it an atomic or an isotropic molecular gas, only odd harmonics of the driving field can be produced. Here we show how the interplay of electronic and nuclear dynamics can lead to a marked breakdown of this standard picture: a substantial part of the harmonic spectrum can consist of even rather than odd harmonics. We demonstrate the effect using ab-initio solutions of the time-dependent Schrödinger equation for and its isotopes in full dimensionality. By means of a simple analytical model, we identify its physical origin, which is the appearance of a permanent dipole moment in dissociating homonuclear molecules, caused by light-induced localization of the electric charge during dissociation. The effect arises for sufficiently long laser pulses and the region of the spectrum where even harmonics are produced is controlled by pulse duration. Our results (i) show how the interplay of femtosecond nuclear and attosecond electronic dynamics, which affects the charge flow inside the dissociating molecule, is reflected in the nonlinear response, and (ii) force one to augment standard selection rules found in nonlinear optics textbooks by considering light-induced modifications of the medium during the generation process. PMID:27596609

  13. Coherent Control of Ground State NaK Molecules

    NASA Astrophysics Data System (ADS)

    Yan, Zoe; Park, Jee Woo; Loh, Huanqian; Will, Sebastian; Zwierlein, Martin

    2016-05-01

    Ultracold dipolar molecules exhibit anisotropic, tunable, long-range interactions, making them attractive for the study of novel states of matter and quantum information processing. We demonstrate the creation and control of 23 Na40 K molecules in their rovibronic and hyperfine ground state. By applying microwaves, we drive coherent Rabi oscillations of spin-polarized molecules between the rotational ground state (J=0) and J=1. The control afforded by microwave manipulation allows us to pursue engineered dipolar interactions via microwave dressing. By driving a two-photon transition, we are also able to observe Ramsey fringes between different J=0 hyperfine states, with coherence times as long as 0.5s. The realization of long coherence times between different molecular states is crucial for applications in quantum information processing. NSF, AFOSR- MURI, Alfred P. Sloan Foundation, DARPA-OLE

  14. Quantum gas of deeply bound ground state molecules.

    PubMed

    Danzl, Johann G; Haller, Elmar; Gustavsson, Mattias; Mark, Manfred J; Hart, Russell; Bouloufa, Nadia; Dulieu, Olivier; Ritsch, Helmut; Nägerl, Hanns-Christoph

    2008-08-22

    Molecular cooling techniques face the hurdle of dissipating translational as well as internal energy in the presence of a rich electronic, vibrational, and rotational energy spectrum. In our experiment, we create a translationally ultracold, dense quantum gas of molecules bound by more than 1000 wave numbers in the electronic ground state. Specifically, we stimulate with 80% efficiency, a two-photon transfer of molecules associated on a Feshbach resonance from a Bose-Einstein condensate of cesium atoms. In the process, the initial loose, long-range electrostatic bond of the Feshbach molecule is coherently transformed into a tight chemical bond. We demonstrate coherence of the transfer in a Ramsey-type experiment and show that the molecular sample is not heated during the transfer. Our results show that the preparation of a quantum gas of molecules in specific rovibrational states is possible and that the creation of a Bose-Einstein condensate of molecules in their rovibronic ground state is within reach. PMID:18719277

  15. A Gas Chromatography Experiment for Proving the Application of Quantum Symmetry Restrictions in Homonuclear Diatomic Molecules.

    ERIC Educational Resources Information Center

    Dosiere, M.

    1985-01-01

    Background information, procedures used, and typical results obtained are provided for an experiment in which gas chromatography is used to prove the application of quantum symmetry restrictions in homonuclear diatomic molecules. Comparisons between experimental results and theoretical computed values show good agreement, within one to two…

  16. Molecular spectroscopy for ground-state transfer of ultracold RbCs molecules.

    PubMed

    Debatin, Markus; Takekoshi, Tetsu; Rameshan, Raffael; Reichsöllner, Lukas; Ferlaino, Francesca; Grimm, Rudolf; Vexiau, Romain; Bouloufa, Nadia; Dulieu, Olivier; Nägerl, Hanns-Christoph

    2011-11-14

    We perform one- and two-photon high resolution spectroscopy on ultracold samples of RbCs Feshbach molecules with the aim to identify a suitable route for efficient ground-state transfer in the quantum-gas regime to produce quantum gases of dipolar RbCs ground-state molecules. One-photon loss spectroscopy allows us to probe deeply bound rovibrational levels of the mixed excited (A(1)Σ(+)-b(3)Π)0(+) molecular states. Two-photon dark state spectroscopy connects the initial Feshbach state to the rovibronic ground state. We determine the binding energy of the lowest rovibrational level |v'' = 0, J'' = 0> of the X(1)Σ(+) ground state to be D = 3811.5755(16) cm(-1), a 300-fold improvement in accuracy with respect to previous data. We are now in the position to perform stimulated two-photon Raman transfer to the rovibronic ground state. PMID:21853182

  17. Molecular spectroscopy for producing ultracold ground-state NaRb molecules

    NASA Astrophysics Data System (ADS)

    Wang, Dajun; Guo, Mingyang; Zhu, Bing; Lu, Bo; Ye, Xin; Wang, Fudong; Vexiau, Romain; Bouloufa-Maafa, Nadia; Quéméner, Goulven; Dulieu, Olivier

    2016-05-01

    Recently, we have successfully created an ultracold sample of absolute ground-state NaRb molecules by two-photon Raman transfer of weakly bound Feshbach molecules. Here we will present the detailed spectroscopic investigations on both the excited and the rovibrational ground states for finding the two-photon path. For the excited state, we focus on the A1Σ+ /b3 Π singlet and triplet admixture. We discovered an anomalously strong coupling between the Ω =0+ and 0- components which renders efficient population transfer possible. In the ground state, the pure nuclear hyperfine levels have been clearly resolved, which allows us to create molecules in the absolute ground state directly with Raman transfer. This work is jointly supported by Agence Nationale de la Recherche (#ANR-13- IS04-0004-01) and Hong Kong Research Grant Council (#A-CUHK403/13) through the COPOMOL project.

  18. Creation of an Ultracold Gas of Ground-State Dipolar 23Na 87 Molecules

    NASA Astrophysics Data System (ADS)

    Guo, Mingyang; Zhu, Bing; Lu, Bo; Ye, Xin; Wang, Fudong; Vexiau, Romain; Bouloufa-Maafa, Nadia; Quéméner, Goulven; Dulieu, Olivier; Wang, Dajun

    2016-05-01

    We report the successful production of an ultracold sample of absolute ground-state 23Na 87Rb molecules. Starting from weakly bound Feshbach molecules formed via magnetoassociation, the lowest rovibrational and hyperfine level of the electronic ground state is populated following a high-efficiency and high-resolution two-photon Raman process. The high-purity absolute ground-state samples have up to 8000 molecules and densities of over 1011 cm-3 . By measuring the Stark shifts induced by external electric fields, we determined the permanent electric dipole moment of the absolute ground-state 23Na 87Rb and demonstrated the capability of inducing an effective dipole moment over 1 D. Bimolecular reaction between ground-state 23Na 87Rb molecules is endothermic, but we still observed a rather fast decay of the molecular sample. Our results pave the way toward investigation of ultracold molecular collisions in a fully controlled manner and possibly to quantum gases of ultracold bosonic molecules with strong dipolar interactions.

  19. Creation of an Ultracold Gas of Ground-State Dipolar ^{23}Na^{87}Rb Molecules.

    PubMed

    Guo, Mingyang; Zhu, Bing; Lu, Bo; Ye, Xin; Wang, Fudong; Vexiau, Romain; Bouloufa-Maafa, Nadia; Quéméner, Goulven; Dulieu, Olivier; Wang, Dajun

    2016-05-20

    We report the successful production of an ultracold sample of absolute ground-state ^{23}Na^{87}Rb molecules. Starting from weakly bound Feshbach molecules formed via magnetoassociation, the lowest rovibrational and hyperfine level of the electronic ground state is populated following a high-efficiency and high-resolution two-photon Raman process. The high-purity absolute ground-state samples have up to 8000 molecules and densities of over 10^{11}  cm^{-3}. By measuring the Stark shifts induced by external electric fields, we determined the permanent electric dipole moment of the absolute ground-state ^{23}Na^{87}Rb and demonstrated the capability of inducing an effective dipole moment over 1 D. Bimolecular reaction between ground-state ^{23}Na^{87}Rb molecules is endothermic, but we still observed a rather fast decay of the molecular sample. Our results pave the way toward investigation of ultracold molecular collisions in a fully controlled manner and possibly to quantum gases of ultracold bosonic molecules with strong dipolar interactions. PMID:27258875

  20. Isotope-induced partial localization of core electrons in the homonuclear molecule N2.

    PubMed

    Rolles, Daniel; Braune, Markus; Cvejanović, Slobodan; Gessner, Oliver; Hentges, Rainer; Korica, Sanja; Langer, Burkhard; Lischke, Toralf; Prümper, Georg; Reinköster, Axel; Viefhaus, Jens; Zimmermann, Björn; McKoy, Vincent; Becker, Uwe

    2005-09-29

    Because of inversion symmetry and particle exchange, all constituents of homonuclear diatomic molecules are in a quantum mechanically non-local coherent state; this includes the nuclei and deep-lying core electrons. Hence, the molecular photoemission can be regarded as a natural double-slit experiment: coherent electron emission originates from two identical sites, and should give rise to characteristic interference patterns. However, the quantum coherence is obscured if the two possible symmetry states of the electronic wavefunction ('gerade' and 'ungerade') are degenerate; the sum of the two exactly resembles the distinguishable, incoherent emission from two localized core sites. Here we observe the coherence of core electrons in N(2) through a direct measurement of the interference exhibited in their emission. We also explore the gradual transition to a symmetry-broken system of localized electrons by comparing different isotope-substituted species--a phenomenon analogous to the acquisition of partial 'which-way' information in macroscopic double-slit experiments.

  1. Tree based machine learning framework for predicting ground state energies of molecules

    NASA Astrophysics Data System (ADS)

    Himmetoglu, Burak

    2016-10-01

    We present an application of the boosted regression tree algorithm for predicting ground state energies of molecules made up of C, H, N, O, P, and S (CHNOPS). The PubChem chemical compound database has been incorporated to construct a dataset of 16 242 molecules, whose electronic ground state energies have been computed using density functional theory. This dataset is used to train the boosted regression tree algorithm, which allows a computationally efficient and accurate prediction of molecular ground state energies. Predictions from boosted regression trees are compared with neural network regression, a widely used method in the literature, and shown to be more accurate with significantly reduced computational cost. The performance of the regression model trained using the CHNOPS set is also tested on a set of distinct molecules that contain additional Cl and Si atoms. It is shown that the learning algorithms lead to a rich and diverse possibility of applications in molecular discovery and materials informatics.

  2. Creation of a strongly dipolar gas of ultracold ground-state 23 Na87 Rb molecules

    NASA Astrophysics Data System (ADS)

    Guo, Mingyang; Zhu, Bing; Lu, Bo; Ye, Xin; Wang, Fudong; Wang, Dajun; Vexiau, Romain; Bouloufa-Maafa, Nadia; Quéméner, Goulven; Dulieu, Olivier

    2016-05-01

    We report on successful creation of an ultracold sample of ground-state 23 Na87 Rb molecules with a large effective electric dipole moment. Through a carefully designed two-photon Raman process, we have successfully transferred the magneto-associated Feshbach molecules to the singlet ground state with high efficiency, obtaining up to 8000 23 Na87 Rb molecules with peak number density over 1011 cm-3 in their absolute ground-state level. With an external electric field, we have induced an effective dipole moment over 1 Debye, making 23 Na87 Rb the most dipolar ultracold particle ever achieved. Contrary to the expectation, we observed a rather fast population loss even for 23 Na87 Rb in the absolute ground state with the bi-molecular exchange reaction energetically forbidden. The origin for the short lifetime and possible ways of mitigating it are currently under investigation. Our achievements pave the way toward investigation of ultracold bosonic molecules with strong dipolar interactions. This work is supported by the Hong Kong RGC CUHK404712 and the ANR/RGC Joint Research Scheme ACUHK403/13.

  3. Creation of Ultracold Sr2 Molecules in the Electronic Ground State

    NASA Astrophysics Data System (ADS)

    Stellmer, Simon; Pasquiou, Benjamin; Grimm, Rudolf; Schreck, Florian

    2012-09-01

    We report on the creation of ultracold Sr284 molecules in the electronic ground state. The molecules are formed from atom pairs on sites of an optical lattice using stimulated Raman adiabatic passage (STIRAP). We achieve a transfer efficiency of 30% and obtain 4×104 molecules with full control over the external and internal quantum state. STIRAP is performed near the narrow S01-P13 intercombination transition, using a vibrational level of the 1(0u+) potential as an intermediate state. In preparation of our molecule association scheme, we have determined the binding energies of the last vibrational levels of the 1(0u+), 1(1u) excited-state and the XΣg+1 ground-state potentials. Our work overcomes the previous limitation of STIRAP schemes to systems with magnetic Feshbach resonances, thereby establishing a route that is applicable to many systems beyond alkali-metal dimers.

  4. Ground state of a hydrogen ion molecule immersed in an inhomogeneous electron gas

    NASA Astrophysics Data System (ADS)

    Diaz-Valdes, J.; Gutierrez, F. A.; Matamala, A. R.; Denton, C. D.; Vargas, P.; Valdes, J. E.

    2007-01-01

    In this work we have calculated the ground state energy of the hydrogen molecule, H2+, immersed in the highly inhomogeneous electron gas around a metallic surface within the local density approximation. The molecule is perturbed by the electron density of a crystalline surface of Au <1 0 0> with the internuclear axis parallel to the surface. The surface spatial electron density is calculated through a linearized band structure method (LMTO-DFT). The ground state of the molecule-ion was calculated using the Born-Oppenheimer approximation for a fixed-ion while the screening effects of the inhomogeneous electron gas are depicted by a Thomas-Fermi like electrostatic potential. We found that within our model the molecular ion dissociates at the critical distance of 2.35 a.u. from the first atomic layer of the solid.

  5. The theoretical study of the ground-state polar chromium-alkali-metal-atom molecules

    NASA Astrophysics Data System (ADS)

    Deng, Lijuan; Gou, Dezhi; Chai, Junshuai

    2016-04-01

    Potential energy curves and permanent dipole moments of the 6Σ+ and 8Σ+ ground state of CrX (X = Li, Na, K, Rb and Cs) are calculated by employing the complete active space self-consistent field (CASSCF) and multi-reference configuration interaction (MRCI) methods. The spectroscopic constants for the 6Σ+ and 8Σ+ ground state of these molecules are calculated. Moreover, CrK, CrRb and CrCs molecules with large values of permanent dipole moment (CrK: 5.553 D, CrRb: 6.341 D and CrCs: 6.731 D) at the equilibrium bond distance are potentially interesting candidates for ultracold anisotropic long-range dipole-dipole interactions and many-body physics studies.

  6. Diagrammatic perturbation theory applied to the ground state of the water molecule

    NASA Technical Reports Server (NTRS)

    Silver, D. M.; Wilson, S.

    1977-01-01

    The diagrammatic many-body perturbation theory is applied to the ground state of the water molecule within the algebraic approximation. Using four different basis sets, the total energy, the equilibrium OH bond length, and the equilibrium HOH bond angle are examined. The latter is found to be a particularly sensitive test of the convergence of perturbation expansions. Certain third-order results, which incorporate all two-, three-, and four-body effects, show evidence of good convergence properties.

  7. Creating Ground State Molecules with Optical Feshbach Resonances in Tight Traps

    SciTech Connect

    Koch, Christiane P.; Masnou-Seeuws, Francoise; Kosloff, Ronnie

    2005-05-20

    We propose to create ultracold ground state molecules in an atomic Bose-Einstein condensate by adiabatic crossing of an optical Feshbach resonance. We envision a scheme where the laser intensity and possibly also frequency are linearly ramped over the resonance. Our calculations for {sup 87}Rb show that for sufficiently tight traps it is possible to avoid spontaneous emission while retaining adiabaticity, and conversion efficiencies of up to 50% can be expected.

  8. Relativistic corrections to the ground-state energy of the positronium molecule

    SciTech Connect

    Bubin, Sergiy; Stanke, Monika; Kedziera, Dariusz; Adamowicz, Ludwik

    2007-06-15

    The leading-order relativistic corrections to the ground-state energy of the positronium molecule (Ps{sub 2}) have been computed within the framework of perturbation theory. As the zero-order wave function we used a highly accurate nonrelativistic variational expansion in terms of 6000 explicitly correlated Gaussians that yielded the lowest variational upper bound for this system to date. We also report some expectation values representing the properties of Ps{sub 2}.

  9. Prospects for the formation of ultracold polar ground state KCs molecules via an optical process

    NASA Astrophysics Data System (ADS)

    Borsalino, D.; Vexiau, R.; Aymar, M.; Luc-Koenig, E.; Dulieu, O.; Bouloufa-Maafa, N.

    2016-03-01

    Heteronuclear alkali-metal dimers represent the class of molecules of choice for creating samples of ultracold molecules exhibiting an intrinsic large permanent electric dipole moment. Among them, the KCs molecule, with a permanent dipole moment of 1.92 Debye still remains to be observed in ultracold conditions. Based on spectroscopic studies available in the literature completed by accurate quantum chemistry calculations, we propose several optical coherent schemes to create ultracold bosonic and fermionic KCs molecules in their absolute rovibrational ground level, starting from a weakly bound level of their electronic ground state manifold. The processes rely on the existence of convenient electronically excited states allowing an efficient stimulated Raman adiabatic transfer of the level population.

  10. Rotational Spectroscopy on Ultracold 23 Na40 K Ground State Molecules

    NASA Astrophysics Data System (ADS)

    Will, Sebastian; Park, Jee Woo; Yan, Zoe; Loh, Huanqian; Zwierlein, Martin

    2016-05-01

    Ultracold molecules with controllable dipolar long-range interactions will open up new routes for quantum simulation and the creation of novel states of matter. In particular, the molecules' rich internal degrees of freedom allow for versatile control of intermolecular interactions by applying static electric and microwave fields. Starting from an ultracold, spin-polarized ensemble of trapped fermionic 23 Na40 K molecules in the absolute ground state, we perform microwave spectroscopy on the first rotationally excited state for a range of magnetic and electric fields. Extracting the rotational and hyperfine coupling constants, we comprehensively understand the observed spectra. Following the coherent transfer of the entire ensemble of chemically stable 23 Na40 K molecules to the first rotationally excited state, we observe a lifetime of more than 3 sec, comparable to the lifetime in the rovibrational ground state. The collisional stability of excited rotational states opens up intriguing prospects for the control of intermolecular van-der-Waals interactions via electric fields.

  11. B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule

    SciTech Connect

    Varga, Zoltan; Truhlar, Donald G.

    2015-09-08

    Cyclobutanetetrone, (CO)4, has a triplet ground state. Here we predict, based on electronic structure calculations, that the B2N2O4 molecule also has a triplet ground state and is therefore paramagnetic; the structure is an analogue of (CO)4 in which the carbon ring is replaced by a (BN)2 ring. Similar to (CO)4, the triplet ground-state structure of B2N2O4 is also thermodynamically unstable. Besides analysis of the molecular orbitals, we found that the partial atomic charges are good indicators for predicting magnetic ground states.

  12. Long-range interactions between polar bialkali ground-state molecules in arbitrary vibrational levels

    SciTech Connect

    Vexiau, R.; Lepers, M. Aymar, M.; Bouloufa-Maafa, N.; Dulieu, O.

    2015-06-07

    We have calculated the isotropic C{sub 6} coefficients characterizing the long-range van der Waals interaction between two identical heteronuclear alkali-metal diatomic molecules in the same arbitrary vibrational level of their ground electronic state X{sup 1}Σ{sup +}. We consider the ten species made up of {sup 7}Li, {sup 23}Na, {sup 39}K, {sup 87}Rb, and {sup 133}Cs. Following our previous work [Lepers et al., Phys. Rev. A 88, 032709 (2013)], we use the sum-over-state formula inherent to the second-order perturbation theory, composed of the contributions from the transitions within the ground state levels, from the transition between ground-state and excited state levels, and from a crossed term. These calculations involve a combination of experimental and quantum-chemical data for potential energy curves and transition dipole moments. We also investigate the case where the two molecules are in different vibrational levels and we show that the Moelwyn-Hughes approximation is valid provided that it is applied for each of the three contributions to the sum-over-state formula. Our results are particularly relevant in the context of inelastic and reactive collisions between ultracold bialkali molecules in deeply bound or in Feshbach levels.

  13. Diagrammatic perturbation theory - The ground state of the carbon monosulfide molecule

    NASA Technical Reports Server (NTRS)

    Wilson, S.

    1977-01-01

    Diagrammatic many-body perturbation theory is employed in a study of the ground state of the carbon monosulfide molecule for bond lengths close to the equilibrium value. The calculations are complete through third order in the energy within the algebraic approximation. Two different zero-order Hamiltonians are considered, and all two-, three-, and four-body terms are determined for the corresponding perturbation expansions. Many-body effects are found to be very important. Pade approximants to the energy expansion are constructed, and upper bounds evaluated. Almost 53 percent of the estimated correlation energy is recovered. The variation of components of the correlation energy with nuclear separation is investigated. Spectroscopic constants are also calculated.

  14. Antibonding hole ground state in InAs quantum dot molecules

    SciTech Connect

    Planelles, Josep

    2015-01-22

    Using four-band k⋅p Hamiltonians, we study how strain and position-dependent effective masses influence hole tunneling in vertically coupled InAs/GaAs quantum dots. Strain reduces the tunneling and hence the critical interdot distance required for the ground state to change from bonding to antibonding. Variable mass has the opposite effect and a rough compensation leaves little affected the critical bonding-to-antibonding ground state crossover. An alternative implementation of the magnetic field in the envelope function Hamiltonian is given which retrieves the experimental denial of possible after growth reversible magnetically induced bonding-to-antibonding ground state transition, predicted by the widely used Luttinger-Kohn Hamiltonian.

  15. Vibrational Relaxation of Ground-State Oxygen Molecules With Atomic Oxygen and Carbon Dioxide

    NASA Astrophysics Data System (ADS)

    Saran, D. V.; Pejakovic, D. A.; Copeland, R. A.

    2008-12-01

    Vertical water vapor profiles are key to understanding the composition and energy budget in the mesosphere and lower thermosphere (MLT). The SABER instrument onboard NASA's TIMED satellite measures such profiles by detecting H2O(ν2) emission in the 6.8 μm region. Collisional deactivation of vibrationally excited O2, O2(X3Σ-g, υ = 1) + H2O ↔ O2(X3Σ-g, υ = 0) + H2O(ν2), is an important source of H2O(ν2). A recent study has identified two other processes involving excited O2 that control H2O(ν2) population in the MLT: (1) the vibrational-translational (V-T) relaxation of O2(X3Σ-g, υ = 1) level by atomic oxygen and (2) the V-V exchange between CO2 and excited O2 molecules [1]. Over the past few years SRI researchers have measured the atomic oxygen removal process mentioned above at room temperature [2] and 240 K [3]. These measurements have been incorporated into the models for H2O(ν2) emission [1]. Here we report laboratory studies of the collisional removal of O2(X3Σ-g, υ = 1) by O(3P) at room temperature and below, reaching temperatures relevant to mesopause and polar summer MLT (~150 K). Instead of directly detecting the O2(X3Σ-g, υ = 1) population, a technically simpler approach is used in which the υ = 1 level of the O2(a1Δg) state is monitored. A two-laser method is employed, in which the pulsed output of the first laser near 285 nm photodissociates ozone to produce atomic oxygen and O2(a1Δg, υ = 1), and the pulsed output of the second laser detects O2(a1Δg, υ = 1) via resonance-enhanced multiphoton ionization. With ground-state O2 present, owing to the rapid equilibration of the O2(X3Σ-g, υ = 1) and O2(a1Δg, υ = 1) populations via the processes O2(a1Δg, υ = 1) + O2(X3Σ-g, υ = 0) ↔ O2(a1Δg, υ = 0) + O2(X3Σ-g, υ = 1), the information on the O2(X3Σ-g, υ = 1) kinetics is extracted from the O2(a1Δg, υ = 1) temporal evolution. In addition, measurements of the removal of O2(X3Σ-g, υ = 1) by CO2 at room temperature will also

  16. Theoretical study of the structure and analytic potential energy function for the ground state of the PO2 molecule

    NASA Astrophysics Data System (ADS)

    Zeng, Hui; Zhao, Jun

    2012-07-01

    In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD(T), and QCISD(T) methods in conjunction with the 6-311++G(3df, 3pd) and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311++G(3df, 3pd) method can give better energy calculation results for the PO2 molecule. It is shown that the ground state of the PO2 molecule has C2ν symmetry and its ground electronic state is X2A1. The equilibrium parameters of the structure are RP-O = 0.1465 nm, ∠OPO = 134.96°, and the dissociation energy is Ed = 19.218 eV. The bent vibrational frequency ν1 = 386 cm-1, symmetric stretching frequency ν2 = 1095 cm-1, and asymmetric stretching frequency ν3 = 1333 cm-1 are obtained. On the basis of atomic and molecular reaction statics, a reasonable dissociation limit for the ground state of the PO2 molecule is determined. Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule.

  17. Role of ellipticity in high-order harmonic generation by homonuclear diatomic molecules

    SciTech Connect

    Odzak, S.; Milosevic, D. B.

    2010-08-15

    We present a theory of high-order harmonic generation by diatomic molecules exposed to an elliptically polarized laser field. This theory is based on the molecular strong-field approximation with the laser-field-dressed initial bound state and the undressed final state. The interference minima, observed for linear polarization, are blurred with the increase of the laser-field ellipticity. The nth harmonic emission rate has contributions of the components of the T-matrix element in the direction of the laser-field polarization and in the direction perpendicular to it. We analyze the destructive interference condition for this perpendicular component. Taking into account that the aligned molecules are an anisotropic medium for high-harmonic generation, we introduce elliptic dichroism as a measure of this anisotropy and discuss possibilities of its use for determining the molecular structure.

  18. Triplet-singlet conversion in ultracold Cs{sub 2} and production of ground-state molecules

    SciTech Connect

    Bouloufa, Nadia; Aymar, Mireille; Dulieu, Olivier; Pichler, Marin

    2011-02-15

    We propose a process to convert ultracold metastable Cs{sub 2} molecules in their lowest triplet state into (singlet) ground-state molecules in their lowest vibrational levels. Molecules are first pumped into an excited triplet state, and the triplet-singlet conversion is facilitated by a two-step spontaneous decay through the coupled A {sup 1{Sigma}}{sub u}{sup +}-b {sup 3{Pi}}{sub u} states. Using spectroscopic data and accurate quantum chemistry calculations for Cs{sub 2} potential curves and transition dipole moments, we show that this process competes favorably with the single-photon decay back to the lowest triplet state. In addition, we demonstrate that this conversion process represents a loss channel for vibrational cooling of metastable triplet molecules, preventing an efficient optical pumping cycle down to low vibrational levels.

  19. Ground state of the polar alkali-metal-atom-strontium molecules: Potential energy curve and permanent dipole moment

    SciTech Connect

    Guerout, R.; Aymar, M.; Dulieu, O.

    2010-10-15

    In this study, we investigate the structure of the polar alkali-metal-atom-strontium diatomic molecules as possible candidates for the realization of samples of ultracold polar molecular species not yet investigated experimentally. Using a quantum chemistry approach based on effective core potentials and core polarization potentials, we model these systems as effective three-valence-electron systems, allowing for calculation of electronic properties with full configuration interaction. The potential curve and the permanent dipole moment of the {sup 2}{Sigma}{sup +} ground state are determined as functions of the internuclear distance for LiSr, NaSr, KSr, RbSr, and CsSr molecules. These molecules are found to exhibit a significant permanent dipole moment, though smaller than those of the alkali-metal-atom-Rb molecules.

  20. A new quantum gas apparatus for ultracold mixtures of K and Cs and KCs ground-state molecules

    NASA Astrophysics Data System (ADS)

    Gröbner, M.; Weinmann, P.; Meinert, F.; Lauber, K.; Kirilov, E.; Nägerl, H.-C.

    2016-10-01

    We present a new quantum gas apparatus for ultracold mixtures of K and Cs atoms and ultracold samples of KCs ground-state molecules. We demonstrate the apparatus' capabilities by producing Bose-Einstein condensates of ? and ? in a manner that will eventually allow sequential condensation within one experimental cycle, precise sample overlap and magnetic association of atoms into KCs molecules. The condensates are created independently without relying on sympathetic cooling. Our approach is universal and applicable to other species combinations when the two species show dramatically different behavior in terms of loss mechanisms and post laser cooling temperatures, i.e. species combinations that make parallel generation of quantum degenerate samples challenging. We give an outlook over the next experiments involving e.g. sample mixing, molecule formation and transport into a science chamber for high-resolution spatial imaging of novel quantum-many body phases based on K-Cs.

  1. Unitary photoassociation: One-step production of ground-state bound molecules

    SciTech Connect

    Kallush, S.; Kosloff, R.

    2008-02-15

    Bound-state molecules can be photoassociated directly from ultracold free-atom pairs by excitation to a purely repulsive electronic state. The process is explained on the basis of quantum unitarity: the initially free-scattering state is transformed by an impulsive light pulse to a deformed superposition which contains bound-state components. For pulse durations which are short compared to the ultracold dynamics, the maximal rate of photoassociation was found to be determined by the initial stationary distribution of scattering states of the atom pairs. The process was simulated for an ultracold gas of {sup 87}Rb with a temperature of T=44 {mu}K and a density of {approx_equal}10{sup 11} cm{sup -3}. Transform-limited pulses maximize the photoassociation, yielding {approx}1 bound molecule per pulse. Coherent control calculated by a local control scheme can increase the photoassociation yield by two orders of magnitude.

  2. A polyoxommetalate-based single-molecule magnet with an S = 21/2 ground state

    SciTech Connect

    Fang, Xikui; Koegerler, Paul; Luban, Marshal; Speldrich, Manfred; Schilder, Helmut

    2012-01-30

    Ligand modification transforms a polyoxometalate-anchored cubane-type [Mn{sup III}{sub 3}Mn{sup IV}O{sub 4}] core into a centrosymmetric [Mn{sup III}{sub 6}Mn{sup IV}O{sub 8}] di-cubane cluster, and restores the slow magnetization relaxation characteristics typical for [Mn{sub 4}O{sub 4}] cubane-based single-molecule magnets.

  3. All-optical scheme for strongly enhanced production of a Bose-Einstein condensate of dipolar molecules in the vibronic ground state

    SciTech Connect

    Mackie, Matt; Debrosse, Catherine

    2010-04-15

    We consider two-color heteronuclear photoassociation of a dual-species Bose-Einstein condensate into a Bose-Einstein condensate of dipolar molecules in the J=1 vibronic ground state, where a free-ground laser couples atoms directly to the ground state and a free-bound laser couples the atoms to an electronically excited state. This problem raises an interest because heteronuclear photoassociation from atoms to near-ground-state molecules is limited by the small size of the target state. Nevertheless, the addition of the electronically excited state creates a second pathway for creating molecules in the vibronic ground state, leading to quantum interference between direct photoassociation and photoassociation via the excited molecular state, as well as a dispersivelike shift of the free-ground resonance position. Using LiNa as an example, these results are shown to depend on the detuning and intensity of the free-bound laser, as well as the semiclassical size of both molecular states. Whereas strong enhancement enables saturation of the free-ground transition, coherent conversion from a two-species condensate of atoms to a condensate of dipolar molecules in the vibronic ground state is only possible for a limited range of free-bound detunings near resonance.

  4. Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry

    PubMed Central

    Fahrenbach, Albert C.; Barnes, Jonathan C.; Li, Hao; Benítez, Diego; Basuray, Ashish N.; Fang, Lei; Sue, Chi-Hau; Barin, Gokhan; Dey, Sanjeev K.; Goddard, William A.; Stoddart, J. Fraser

    2011-01-01

    In donor–acceptor mechanically interlocked molecules that exhibit bistability, the relative populations of the translational isomers—present, for example, in a bistable [2]rotaxane, as well as in a couple of bistable [2]catenanes of the donor–acceptor vintage—can be elucidated by slow scan rate cyclic voltammetry. The practice of transitioning from a fast scan rate regime to a slow one permits the measurement of an intermediate redox couple that is a function of the equilibrium that exists between the two translational isomers in the case of all three mechanically interlocked molecules investigated. These intermediate redox potentials can be used to calculate the ground-state distribution constants, K. Whereas, (i) in the case of the bistable [2]rotaxane, composed of a dumbbell component containing π-electron-rich tetrathiafulvalene and dioxynaphthalene recognition sites for the ring component (namely, a tetracationic cyclophane, containing two π-electron-deficient bipyridinium units), a value for K of 10 ± 2 is calculated, (ii) in the case of the two bistable [2]catenanes—one containing a crown ether with tetrathiafulvalene and dioxynaphthalene recognition sites for the tetracationic cyclophane, and the other, tetrathiafulvalene and butadiyne recognition sites—the values for K are orders (one and three, respectively) of magnitude greater. This observation, which has also been probed by theoretical calculations, supports the hypothesis that the extra stability of one translational isomer over the other is because of the influence of the enforced side-on donor–acceptor interactions brought about by both π-electron-rich recognition sites being part of a macrocyclic polyether. PMID:22135467

  5. A Ferromagnetic Salicylaldoximate/Azide Mn(II)2Mn(III)6 Cluster with an S = 17 Ground State and a Single-Molecule-Magnet Response.

    PubMed

    Vicente, R; El Fallah, M S; Casanovas, B; Font-Bardia, M; Escuer, A

    2016-06-20

    One new Mn(II)2Mn(III)6 cluster exhibiting an S = 17 spin ground state and single-molecule-magnet properties has been designed linking Mn(III)3-salicylaldoximate triangles and tetracoordinated Mn(II) cations by means of end-on azido bridges. The ferromagnetic coupling has been rationalized as a function of their structural parameters.

  6. A Ferromagnetic Salicylaldoximate/Azide Mn(II)2Mn(III)6 Cluster with an S = 17 Ground State and a Single-Molecule-Magnet Response.

    PubMed

    Vicente, R; El Fallah, M S; Casanovas, B; Font-Bardia, M; Escuer, A

    2016-06-20

    One new Mn(II)2Mn(III)6 cluster exhibiting an S = 17 spin ground state and single-molecule-magnet properties has been designed linking Mn(III)3-salicylaldoximate triangles and tetracoordinated Mn(II) cations by means of end-on azido bridges. The ferromagnetic coupling has been rationalized as a function of their structural parameters. PMID:27227379

  7. delta. M/sub j/ transitions in homonuclear molecule scattering off corrugated surfaces. Square and rectangular lattice symmetry and purely repulsive interaction

    SciTech Connect

    Proctor, T.R.; Kouri, D.J.; Gerber, R.B.

    1984-04-15

    In this paper, we present the first formal and computational studies of ..delta..m/sub j/ transitions occurring in homonuclear molecule-corrugated surface collisions. The model potential is a pairwise additive one which correctly incorporates the fact that ..delta..m/sub j/ transitions occur only for corrugated surfaces (provided the quantization axis is chosen to be the average surface normal). The principal results are: (a) ..delta..m/sub j/ transitions are extremely sensitive to lattice symmetry; (b) strong selection rules obtain for specular scattering; (c) the magnitude of ..delta..m/sub j/ -transition probabilities are strongly sensitive to surface corrugation; (d) the ..delta..m/sub j/ transitions depend strongly on diffraction peak; (e) the ratio of molecular length to lattice dimension (r/a) has a strong influence on the magnitude of ..delta..m/sub j/ -transition probabilities (with the probabilities increasing as (r/a) increases); (f) ..delta..m/sub j/ rainbows are predicted to occur as a function of the (r/a) ratio increases; (g) ..delta..m/sub j/ transitions and the ..delta..m/sub j/ rainbow are expected to accompany ..delta..j-rotational rainbows; (h) such magnetic transition rainbows accompanying ..delta..j rainbows are suggested as an explanation of recent experimental observations of quenching of NO polarization for larger ..delta..j transitions in NO/Ag(111) scattering.

  8. Interplay of strong chemical bonds and the repulsive Coulomb force in the metastable states of triply ionized homonuclear molecules: A theoretical study of N23+ and O23+

    NASA Astrophysics Data System (ADS)

    Imamura, Yutaka; Hatsui, Takaki

    2012-01-01

    We have studied metastable electronic states of trication molecules for N23+ and O23+ using the internally contracted multireference configuration interaction method with single and double excitations (icMRCISD). The metastable ground state for O23+ and metastable excited state for N23+ were obtained with the barriers of approximately 1.5 and 13.0 kcal/mol, respectively, although those metastable states were not found in previous calculations. The analysis on occupation numbers of natural orbitals demonstrates that the two metastable states are formed owing to the balance between the reduction of cationic Coulomb repulsion and the weakening of the chemical bonds. We have proposed to measure these metastable states by short-wavelength free-electron lasers (sFELs) that have the potential to produce excited states of multiply charged molecules.

  9. Neutron-Diffraction Evidence for the Ferrimagnetic Ground State of a Molecule-Based Magnet with Weakly Coupled Sublattices

    SciTech Connect

    Fishman, Randy Scott; Campo, Javier; Vos, Thomas E.; Miller, Joel S.

    2012-01-01

    The diruthenium compound [Ru2(O2CMe)4]3[Cr(CN)6] contains two weakly coupled, ferrimag- netically ordered sublattices occupying the same volume. The magnetic field Hc 800 Oe required to align the two sublattice moments is proportional to the antiferromagnetic dipolar interaction Kc B Hc 5 10 3 meV between sublattices. Powder neutron-diffraction measurements on a deuterated sample reveal that the sublattice moments are restricted by the anisotropy of the diruthenium paddle-wheel complexes to the cubic diagonals. Those measurements also suggest that the quantum corrections to the ground state are significant.

  10. Interactions between Ground State Oxygen Atoms and Molecules: O - O and O (sub2) - O (sub2)

    NASA Technical Reports Server (NTRS)

    Vanderslice, Joseph T.; Mason, Edward A.; Maisch, William G.

    1960-01-01

    Potential energy curves for O - O interactions corresponding to the X (sup 3) Sigma - g, 1 delta g, 1 Sigma plus g, 3 delta u, A3 Sigma plus u, 1 Sigma - u, and B3 Sigma states of O (sub 2) have been calculated from spectroscopic data by the Rydberg-Klein-Rees method. Curves for the remaining twelve states of O (sub 2) dissociating to ground state atoms have been obtained from relations derived from approximate quantum-mechanical calculations, and checked against the meager experimental information available. Two semi-independent calculations have been made, and are in good agreement with each other. The quantum-mechanical relations also lead to an approximate O (sub 2) - O (sub 2) interaction, which is consistent with interactions derived from vibrational relaxation times and from high-temperature gas viscosity data.

  11. High precision variational calculations for the Born-Oppenheimer energies of the ground state of the hydrogen molecule.

    PubMed

    Sims, James S; Hagstrom, Stanley A

    2006-03-01

    Born-Oppenheimer approximation Hylleraas variational calculations with up to 7034 expansion terms are reported for the 1sigma(g)+ ground state of neutral hydrogen at various internuclear distances. The nonrelativistic energy is calculated to be -1.174 475 714 220(1) hartree at R = 1.4 bohr, which is four orders of magnitude better than the best previous Hylleraas calculation, that of Wolniewicz [J. Chem. Phys. 103, 1792 (1995)]. This result agrees well with the best previous variational energy, -1.174 475 714 216 hartree, of Cencek (personal communication), obtained using explicitly correlated Gaussians (ECGs) [Cencek and Rychlewski, J. Chem. Phys. 98, 1252 (1993); Cencek et al., ibid. 95, 2572 (1995); Rychlewski, Adv. Quantum Chem. 31, 173 (1998)]. The uncertainty in our result is also discussed. The nonrelativistic energy is calculated to be -1.174 475 931 399(1) hartree at the equilibrium R = 1.4011 bohr distance. This result also agrees well with the best previous variational energy, -1.174 475 931 389 hartree, of Cencek and Rychlewski [Rychlewski, Handbook of Molecular Physics and Quantum Chemistry, edited by S. Wilson (Wiley, New York, 2003), Vol. 2, pp. 199-218; Rychlewski, Explicitly Correlated Wave Functions in Chemistry and Physics Theory and Applications, edited by J. Rychlewski (Kluwer Academic, Dordrecht, 2003), pp. 91-147.], obtained using ECGs. PMID:16526839

  12. High precision variational calculations for the Born-Oppenheimer energies of the ground state of the hydrogen molecule

    NASA Astrophysics Data System (ADS)

    Sims, James S.; Hagstrom, Stanley A.

    2006-03-01

    Born-Oppenheimer approximation Hylleraas variational calculations with up to 7034 expansion terms are reported for the Σg+1 ground state of neutral hydrogen at various internuclear distances. The nonrelativistic energy is calculated to be -1.174475714220(1)hartree at R =1.4bohr, which is four orders of magnitude better than the best previous Hylleraas calculation, that of Wolniewicz [J. Chem. Phys. 103, 1792 (1995)]. This result agrees well with the best previous variational energy, -1.174475714216hartree, of Cencek (personal communication), obtained using explicitly correlated Gaussians (ECGs) [Cencek and Rychlewski, J. Chem. Phys. 98, 1252 (1993); Cencek et al., ibid. 95, 2572 (1995); Rychlewski, Adv. Quantum Chem. 31, 173 (1998)]. The uncertainty in our result is also discussed. The nonrelativistic energy is calculated to be -1.174475931399(1)hartree at the equilibrium R =1.4011bohr distance. This result also agrees well with the best previous variational energy, -1.174475931389hartree, of Cencek and Rychlewski [Rychlewski, Handbook of Molecular Physics and Quantum Chemistry, edited by S. Wilson (Wiley, New York, 2003), Vol. 2, pp. 199-218; Rychlewski, Explicitly Correlated Wave Functions in Chemistry and Physics Theory and Applications, edited by J. Rychlewski (Kluwer Academic, Dordrecht, 2003), pp. 91-147.], obtained using ECGs.

  13. Optimized production of ultracold ground-state molecules: Stabilization employing potentials with ion-pair character and strong spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Tomza, Michał; Goerz, Michael H.; Musiał, Monika; Moszynski, Robert; Koch, Christiane P.

    2012-10-01

    We discuss the production of ultracold molecules in their electronic ground state by photoassociation employing electronically excited states with ion-pair character and strong spin-orbit interaction. A short photoassociation laser pulse drives a nonresonant three-photon transition for alkali-metal atoms colliding in their lowest triplet state. The excited-state wave packet is transferred to the ground electronic state by a second laser pulse, driving a resonant two-photon transition. After analyzing the transition matrix elements governing the stabilization step, we discuss the efficiency of population transfer using transform-limited and linearly chirped laser pulses. Finally, we employ optimal control theory to determine the most efficient stabilization pathways. We find that the stabilization efficiency can be increased by one and two orders of magnitude when using linearly chirped and optimally shaped laser pulses, respectively.

  14. Shape resonances in ground-state diatomic molecules: General trends and the example of RbCs

    SciTech Connect

    Londono, B. E.; Mahecha, J. E.; Luc-Koenig, E.; Crubellier, A.

    2010-07-15

    The presence of shape resonances due to tunneling through the centrifugal barrier modifies strongly the dynamics of cold atom scattering. As shown on the example of the ground and lowest triplet electronic states of the {sup 85}Rb{sup 133}Cs molecule, the crucial parameter is, as usual for cold collisions, the scattering length. A general description of shape resonances of diatomic molecules is given from three simple single channel asymptotic models, whose respective performances are discussed. The first model, which consists of a R{sup -6} potential limited at short range by a repulsive wall, positioned to reproduce the s-wave scattering length, accounts satisfactorily for the main system-independent properties of shape resonances. Introduction in the model of energy- and angular-momentum-dependent nodal lines specific to the inner part of the potential greatly improves its efficiency. When the energy and angular momentum dependence of the nodal lines cannot be deduced from full potential calculations or from experiment, a rough, but universal, estimate of these properties is obtained by extending the R{sup -6} behavior of the potential up to the origin.

  15. Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment

    SciTech Connect

    Gou, Dezhi; Kuang, Xiaoyu Gao, Yufeng; Huo, Dongming

    2015-01-21

    In this paper, we systematically investigate the electronic structure for the {sup 2}Σ{sup +} ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.

  16. Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment

    NASA Astrophysics Data System (ADS)

    Gou, Dezhi; Kuang, Xiaoyu; Gao, Yufeng; Huo, Dongming

    2015-01-01

    In this paper, we systematically investigate the electronic structure for the 2Σ+ ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.

  17. Small and efficient basis sets for the evaluation of accurate interaction energies: aromatic molecule-argon ground-state intermolecular potentials and rovibrational states.

    PubMed

    Cybulski, Hubert; Baranowska-Łączkowska, Angelika; Henriksen, Christian; Fernández, Berta

    2014-11-01

    By evaluating a representative set of CCSD(T) ground state interaction energies for van der Waals dimers formed by aromatic molecules and the argon atom, we test the performance of the polarized basis sets of Sadlej et al. (J. Comput. Chem. 2005, 26, 145; Collect. Czech. Chem. Commun. 1988, 53, 1995) and the augmented polarization-consistent bases of Jensen (J. Chem. Phys. 2002, 117, 9234) in providing accurate intermolecular potentials for the benzene-, naphthalene-, and anthracene-argon complexes. The basis sets are extended by addition of midbond functions. As reference we consider CCSD(T) results obtained with Dunning's bases. For the benzene complex a systematic basis set study resulted in the selection of the (Z)Pol-33211 and the aug-pc-1-33321 bases to obtain the intermolecular potential energy surface. The interaction energy values and the shape of the CCSD(T)/(Z)Pol-33211 calculated potential are very close to the best available CCSD(T)/aug-cc-pVTZ-33211 potential with the former basis set being considerably smaller. The corresponding differences for the CCSD(T)/aug-pc-1-33321 potential are larger. In the case of the naphthalene-argon complex, following a similar study, we selected the (Z)Pol-3322 and aug-pc-1-333221 bases. The potentials show four symmetric absolute minima with energies of -483.2 cm(-1) for the (Z)Pol-3322 and -486.7 cm(-1) for the aug-pc-1-333221 basis set. To further check the performance of the selected basis sets, we evaluate intermolecular bound states of the complexes. The differences between calculated vibrational levels using the CCSD(T)/(Z)Pol-33211 and CCSD(T)/aug-cc-pVTZ-33211 benzene-argon potentials are small and for the lowest energy levels do not exceed 0.70 cm(-1). Such differences are substantially larger for the CCSD(T)/aug-pc-1-33321 calculated potential. For naphthalene-argon, bound state calculations demonstrate that the (Z)Pol-3322 and aug-pc-1-333221 potentials are of similar quality. The results show that these

  18. Single-molecule magnet based on a C-type polyoxomolybdate with an S = 11 ground state: [Fe5CoMo22As2O85(H2O)]15-.

    PubMed

    Zhen, Yanzhong; Liu, Bin; Li, Lili; Wang, Danjun; Ma, Ying; Hu, Huaiming; Gao, Shengli; Xue, Ganglin

    2013-01-01

    A C-type polyoxomolybdate containing a mixed-transition metal cluster Fe(5)Co has been prepared as an ammonium salt, (NH(4))(15)[Fe(5)CoMo(22)As(2)O(85)(H(2)O)]·15H(2)O (1). Interestingly, the magnetism measurements show that the compound exhibits not only an overall ferromagnetic cluster with a large spin ground state of S = 11 but also the behavior of single-molecule magnets.

  19. Density-based partitioning methods for ground-state molecular calculations.

    PubMed

    Nafziger, Jonathan; Wasserman, Adam

    2014-09-11

    With the growing complexity of systems that can be treated with modern electronic-structure methods, it is critical to develop accurate and efficient strategies to partition the systems into smaller, more tractable fragments. We review some of the various recent formalisms that have been proposed to achieve this goal using fragment (ground-state) electron densities as the main variables, with an emphasis on partition density-functional theory (PDFT), which the authors have been developing. To expose the subtle but important differences between alternative approaches and to highlight the challenges involved with density partitioning, we focus on the simplest possible systems where the various methods can be transparently compared. We provide benchmark PDFT calculations on homonuclear diatomic molecules and analyze the associated partition potentials. We derive a new exact condition determining the strength of the singularities of the partition potentials at the nuclei, establish the connection between charge-transfer and electronegativity equalization between fragments, test different ways of dealing with fractional fragment charges and spins, and finally outline a general strategy for overcoming delocalization and static-correlation errors in density-functional calculations.

  20. Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite difference Hartree Fock calculations for diatomic molecules: III. The ground states of N2, CO and BF

    NASA Astrophysics Data System (ADS)

    Kobus, J.; Moncrieff, D.; Wilson, S.

    2007-03-01

    We investigate the accuracy with which the electric dipole polarizability, αzz, and the hyperpolarizability, βzzz, can be calculated by using the algebraic approximation, i.e. finite basis set expansions, and by means of the finite difference method in calculations for the ground states of the 14 electron systems N2, CO and BF within the Hartree-Fock model at their respective experimental equilibrium geometries. For a well-chosen grid, the finite difference technique can provide Hartree-Fock energy and dipole moment expectation values approaching machine precision which can be used to assess the accuracy of corresponding calculations carried out within the algebraic approximation. The finite field approximation is used to determine polarizabilities and hyperpolarizabilities from finite difference Hartree-Fock dipole moment expectation values. The results are compared with finite basis set calculations of the corresponding quantities which are carried out analytically using coupled perturbed Hartree-Fock theory. For the N2 molecule, the Hartree-Fock polarizability is found to be 14.9512 au within the finite basis set approximation and 14.945 au within the finite difference approach. For the CO molecule, the corresponding results are 14.4668 au and 14.4668 au, whilst for the BF molecule the values are 16.6450 au and 16.6450 au, respectively. The Hartree-Fock hyperpolarizability of the CO molecule is found to be 31.4081 au and 31.411 au within the finite basis set and finite difference approximations, respectively. The corresponding hyperpolarizability values for the BF molecule are 63.9687 au and 63.969 au, respectively. This paper is dedicated to Victor R Saunders, on his official retirement from Daresbury Laboratory.

  1. Trapping cold ground state argon atoms.

    PubMed

    Edmunds, P D; Barker, P F

    2014-10-31

    We trap cold, ground state argon atoms in a deep optical dipole trap produced by a buildup cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the ground state atoms cannot be directly probed, we detect them by observing the collisional loss of cotrapped metastable argon atoms and determine an elastic cross section. Using a type of parametric loss spectroscopy we also determine the polarizability of the metastable 4s[3/2](2) state to be (7.3±1.1)×10(-39)  C m(2)/V. Finally, Penning and associative losses of metastable atoms in the absence of light assisted collisions, are determined to be (3.3±0.8)×10(-10)  cm(3) s(-1).

  2. Ground states of holographic superconductors

    SciTech Connect

    Gubser, Steven S.; Nellore, Abhinav

    2009-11-15

    We investigate the ground states of the Abelian Higgs model in AdS{sub 4} with various choices of parameters, and with no deformations in the ultraviolet other than a chemical potential for the electric charge under the Abelian gauge field. For W-shaped potentials with symmetry-breaking minima, an analysis of infrared asymptotics suggests that the ground state has emergent conformal symmetry in the infrared when the charge of the complex scalar is large enough. But when this charge is too small, the likeliest ground state has Lifshitz-like scaling in the infrared. For positive mass quadratic potentials, Lifshitz-like scaling is the only possible infrared behavior for constant nonzero values of the scalar. The approach to Lifshitz-like scaling is shown in many cases to be oscillatory.

  3. A general method for diagonal peak suppression in homonuclear correlated NMR spectra by spatially and frequency selective pulses☆

    PubMed Central

    Glanzer, Simon; Schrank, Evelyne; Zangger, Klaus

    2013-01-01

    Homonuclear two- and multidimensional NMR spectra are standard experiments for the structure determination of small to medium-sized molecules. In the large majority of homonuclear correlated spectra the diagonal contains the most intense peaks. Cross-peaks near the diagonal could overlap with huge tails of diagonal peaks and can therefore be easily overlooked. Here we present a general method for the suppression of peaks along the diagonal in homonuclear correlated spectra. It is based on a spatially selective excitation followed by the suppression of magnetization which has not changed the frequency during the mixing process. In addition to the auto correlation removal, these experiments are also less affected by magnetic field inhomogeneities due to the slice selective excitation, which on the other side leads to a reduced intensity compared to regular homonuclear correlated spectra. PMID:23665403

  4. Moving Toward the Ground State.

    PubMed

    Kumar, Ishan; Ivanova, Natalia

    2015-10-01

    Transferring mouse ESCs to a media supplemented with Mek and Gsk3β inhibitors (2i) provokes marked transcriptional and epigenetic changes, embodying a shift toward ground-state pluripotency. In this issue of Cell Stem Cell, Kolodziejczyk et al. (2015) examine population structures of ESCs while Galonska et al. (2015) unravel the mechanisms underlying regulatory network rewiring during 2i-mediated reprogramming. PMID:26431178

  5. Activation of CO and CO2 on homonuclear boron bonds of fullerene-like BN cages: first principles study

    NASA Astrophysics Data System (ADS)

    Sinthika, S.; Kumar, E. Mathan; Surya, V. J.; Kawazoe, Y.; Park, Noejung; Iyakutti, K.; Thapa, Ranjit

    2015-12-01

    Using density functional theory we investigate the electronic and atomic structure of fullerene-like boron nitride cage structures. The pentagonal ring leads to the formation of homonuclear bonds. The homonuclear bonds are also found in other BN structures having pentagon line defect. The calculated thermodynamics and vibrational spectra indicated that, among various stable configurations of BN-60 cages, the higher number of homonuclear N-N bonds and lower B:N ratio can result in the more stable structure. The homonuclear bonds bestow the system with salient catalytic properties that can be tuned by modifying the B atom bonding environment. We show that homonuclear B-B (B2) bonds can anchor both oxygen and CO molecules making the cage to be potential candidates as catalyst for CO oxidation via Langmuir-Hinshelwood (LH) mechanism. Moreover, the B-B-B (B3) bonds are reactive enough to capture, activate and hydrogenate CO2 molecules to formic acid. The observed trend in reactivity, viz B3 > B2 > B1 is explained in terms of the position of the boron defect state relative to the Fermi level.

  6. Activation of CO and CO2 on homonuclear boron bonds of fullerene-like BN cages: first principles study.

    PubMed

    Sinthika, S; Kumar, E Mathan; Surya, V J; Kawazoe, Y; Park, Noejung; Iyakutti, K; Thapa, Ranjit

    2015-01-01

    Using density functional theory we investigate the electronic and atomic structure of fullerene-like boron nitride cage structures. The pentagonal ring leads to the formation of homonuclear bonds. The homonuclear bonds are also found in other BN structures having pentagon line defect. The calculated thermodynamics and vibrational spectra indicated that, among various stable configurations of BN-60 cages, the higher number of homonuclear N-N bonds and lower B:N ratio can result in the more stable structure. The homonuclear bonds bestow the system with salient catalytic properties that can be tuned by modifying the B atom bonding environment. We show that homonuclear B-B (B2) bonds can anchor both oxygen and CO molecules making the cage to be potential candidates as catalyst for CO oxidation via Langmuir-Hinshelwood (LH) mechanism. Moreover, the B-B-B (B3) bonds are reactive enough to capture, activate and hydrogenate CO2 molecules to formic acid. The observed trend in reactivity, viz B3 > B2 > B1 is explained in terms of the position of the boron defect state relative to the Fermi level.

  7. Activation of CO and CO2 on homonuclear boron bonds of fullerene-like BN cages: first principles study.

    PubMed

    Sinthika, S; Kumar, E Mathan; Surya, V J; Kawazoe, Y; Park, Noejung; Iyakutti, K; Thapa, Ranjit

    2015-01-01

    Using density functional theory we investigate the electronic and atomic structure of fullerene-like boron nitride cage structures. The pentagonal ring leads to the formation of homonuclear bonds. The homonuclear bonds are also found in other BN structures having pentagon line defect. The calculated thermodynamics and vibrational spectra indicated that, among various stable configurations of BN-60 cages, the higher number of homonuclear N-N bonds and lower B:N ratio can result in the more stable structure. The homonuclear bonds bestow the system with salient catalytic properties that can be tuned by modifying the B atom bonding environment. We show that homonuclear B-B (B2) bonds can anchor both oxygen and CO molecules making the cage to be potential candidates as catalyst for CO oxidation via Langmuir-Hinshelwood (LH) mechanism. Moreover, the B-B-B (B3) bonds are reactive enough to capture, activate and hydrogenate CO2 molecules to formic acid. The observed trend in reactivity, viz B3 > B2 > B1 is explained in terms of the position of the boron defect state relative to the Fermi level. PMID:26626147

  8. Activation of CO and CO2 on homonuclear boron bonds of fullerene-like BN cages: first principles study

    PubMed Central

    Sinthika, S.; Kumar, E. Mathan; Surya, V. J.; Kawazoe, Y.; Park, Noejung; Iyakutti, K.; Thapa, Ranjit

    2015-01-01

    Using density functional theory we investigate the electronic and atomic structure of fullerene-like boron nitride cage structures. The pentagonal ring leads to the formation of homonuclear bonds. The homonuclear bonds are also found in other BN structures having pentagon line defect. The calculated thermodynamics and vibrational spectra indicated that, among various stable configurations of BN-60 cages, the higher number of homonuclear N-N bonds and lower B:N ratio can result in the more stable structure. The homonuclear bonds bestow the system with salient catalytic properties that can be tuned by modifying the B atom bonding environment. We show that homonuclear B-B (B2) bonds can anchor both oxygen and CO molecules making the cage to be potential candidates as catalyst for CO oxidation via Langmuir–Hinshelwood (LH) mechanism. Moreover, the B-B-B (B3) bonds are reactive enough to capture, activate and hydrogenate CO2 molecules to formic acid. The observed trend in reactivity, viz B3 > B2 > B1 is explained in terms of the position of the boron defect state relative to the Fermi level. PMID:26626147

  9. Estimation of beryllium ground state energy by Monte Carlo simulation

    SciTech Connect

    Kabir, K. M. Ariful; Halder, Amal

    2015-05-15

    Quantum Monte Carlo method represent a powerful and broadly applicable computational tool for finding very accurate solution of the stationary Schrödinger equation for atoms, molecules, solids and a variety of model systems. Using variational Monte Carlo method we have calculated the ground state energy of the Beryllium atom. Our calculation are based on using a modified four parameters trial wave function which leads to good result comparing with the few parameters trial wave functions presented before. Based on random Numbers we can generate a large sample of electron locations to estimate the ground state energy of Beryllium. Our calculation gives good estimation for the ground state energy of the Beryllium atom comparing with the corresponding exact data.

  10. Equation of state for fluid mixtures of hard spheres and linear homonuclear fused hard spheres

    NASA Astrophysics Data System (ADS)

    Largo, J.; Solana, J. R.

    1998-08-01

    This paper develops a theoretically based equation of state for fluid mixtures consisting of hard spheres and linear homonuclear fused hard spheres. The procedure is based on the equation of state previously developed for monocomponent athermal fluids. The equation of state only requires two parameters, namely the averaged effective molecular volume of the molecules in the mixture and the corresponding effective nonsphericity parameter. These parameters can be obtained from the geometry of the molecules forming the mixture. The results are in excellent agreement with simulation data and compare favorably with those obtained from other theories for athermal fluid mixtures.

  11. Variable energy, high flux, ground-state atomic oxygen source

    NASA Technical Reports Server (NTRS)

    Chutjian, Ara (Inventor); Orient, Otto J. (Inventor)

    1987-01-01

    A variable energy, high flux atomic oxygen source is described which is comprised of a means for producing a high density beam of molecules which will emit O(-) ions when bombarded with electrons; a means of producing a high current stream of electrons at a low energy level passing through the high density beam of molecules to produce a combined stream of electrons and O(-) ions; means for accelerating the combined stream to a desired energy level; means for producing an intense magnetic field to confine the electrons and O(-) ions; means for directing a multiple pass laser beam through the combined stream to strip off the excess electrons from a plurality of the O(-) ions to produce ground-state O atoms within the combined stream; electrostatic deflection means for deflecting the path of the O(-) ions and the electrons in the combined stream; and, means for stopping the O(-) ions and the electrons and for allowing only the ground-state O atoms to continue as the source of the atoms of interest. The method and apparatus are also adaptable for producing other ground-state atoms and/or molecules.

  12. Triplet (S = 1) Ground State Aminyl Diradical

    SciTech Connect

    Rajca, Andrzej; Shiraishi, Kouichi; Pink, Maren; Rajca, Suchada

    2008-04-02

    Aminyl diradical, which is stable in solution at low temperatures, is prepared. EPR spectra and SQUID magnetometry indicate that the diradical is planar and it possesses triplet ground state, with strong ferromagnetic coupling.

  13. A molecular-field approximation for quantum crystals. Ph.D. Thesis; [considering ground state properties

    NASA Technical Reports Server (NTRS)

    Danilowicz, R.

    1973-01-01

    Ground-state properties of quantum crystals have received considerable attention from both theorists and experimentalists. The theoretical results have varied widely with the Monte Carlo calculations being the most successful. The molecular field approximation yields ground-state properties which agree closely with the Monte Carlo results. This approach evaluates the dynamical behavior of each pair of molecules in the molecular field of the other N-2 molecules. In addition to predicting ground-state properties that agree well with experiment, this approach yields data on the relative importance of interactions of different nearest neighbor pairs.

  14. Trapped antihydrogen in its ground state.

    PubMed

    Gabrielse, G; Kalra, R; Kolthammer, W S; McConnell, R; Richerme, P; Grzonka, D; Oelert, W; Sefzick, T; Zielinski, M; Fitzakerley, D W; George, M C; Hessels, E A; Storry, C H; Weel, M; Müllers, A; Walz, J

    2012-03-16

    Antihydrogen atoms (H¯) are confined in an Ioffe trap for 15-1000 s-long enough to ensure that they reach their ground state. Though reproducibility challenges remain in making large numbers of cold antiprotons (p¯) and positrons (e(+)) interact, 5±1 simultaneously confined ground-state atoms are produced and observed on average, substantially more than previously reported. Increases in the number of simultaneously trapped H¯ are critical if laser cooling of trapped H¯ is to be demonstrated and spectroscopic studies at interesting levels of precision are to be carried out.

  15. Transport properties of ground state oxygen atoms

    NASA Technical Reports Server (NTRS)

    Holland, Paul M.; Biolsi, Louis

    1988-01-01

    The transport properties of dilute monatomic gases depend on the two-body interactions between like atoms. When two ground-state oxygen atoms interact, they can follow any of 18 potential energy curves corresponding to O2, all of which contribute to the transport properties of the ground-state atoms. Transport collision integrals have been calculated for those interactions with an attractive minimum in the potential, and repulsive ab initio potential-energy curves have been accurately represented. Results are given for viscosity, thermal conductivity, and diffusion and they are compared with previous theoretical calculations.

  16. Ground-state properties of strontium isotopes

    SciTech Connect

    Baran, A.; Hoehenberger, W.

    1995-10-01

    We present systematic constrained Hartree-Fock calculations of ground-state properties of even strontium isotopes ({ital A}=76--100) with the Skyrme interaction. Approximate projection of angular momentum is done after variation by explicit inclusion of the rotational energy {minus}{l_angle}{ital {cflx j}}{sup 2}{sub {ital x}}{r_angle}/J. This procedure allows for the determination of the ground-state deformations as well as the low rotational states. The binding energies, rms radii, quadrupole moments, and rotational states are discussed.

  17. Mimicking time evolution within a quantum ground state: Ground-state quantum computation, cloning, and teleportation

    SciTech Connect

    Mizel, Ari

    2004-07-01

    Ground-state quantum computers mimic quantum-mechanical time evolution within the amplitudes of a time-independent quantum state. We explore the principles that constrain this mimicking. A no-cloning argument is found to impose strong restrictions. It is shown, however, that there is flexibility that can be exploited using quantum teleportation methods to improve ground-state quantum computer design.

  18. Ultracold nonreactive molecules in an optical lattice: connecting chemistry to many-body physics

    NASA Astrophysics Data System (ADS)

    Mukherjee, Rick; Ewart, Kevin; Alam, Shah; Wall, Michael; Doçaj, Andris; Hazzard, Kaden

    2016-05-01

    We derive effective lattice models for ultracold bosonic or fermionic nonreactive molecules (NRMs) in an optical lattice. In stark contrast to the standard Hubbard model, which is commonly assumed to accurately describe NRMs, we find that the single on-site interaction parameter U is replaced by a multi-channel interaction. The complex, multi-channel collisional physics is unrelated to dipolar interactions, and so occurs even in the absence of an electric field or for homonuclear molecules. We find a crossover between coherent few-channel models and fully incoherent single-channel models as the lattice depth is increased. We devise ways to control the effective model parameters using external fields and lattice anisotropy. We show that these parameters can be determined in lattice modulation experiments, which measure molecular collision dynamics with a vastly sharper energy resolution than experiments in an ultracold gas. We will report our progress calculating this novel model's ground state phase diagram.

  19. Magnetic properties of ground-state mesons

    NASA Astrophysics Data System (ADS)

    Šimonis, V.

    2016-04-01

    Starting with the bag model a method for the study of the magnetic properties (magnetic moments, magnetic dipole transition widths) of ground-state mesons is developed. We calculate the M1 transition moments and use them subsequently to estimate the corresponding decay widths. These are compared with experimental data, where available, and with the results obtained in other approaches. Finally, we give the predictions for the static magnetic moments of all ground-state vector mesons including those containing heavy quarks. We have a good agreement with experimental data for the M1 decay rates of light as well as heavy mesons. Therefore, we expect our predictions for the static magnetic properties ( i.e., usual magnetic moments) to be of sufficiently high quality, too.

  20. Ground state energy of large polaron systems

    SciTech Connect

    Benguria, Rafael D.; Frank, Rupert L.; Lieb, Elliott H.

    2015-02-15

    The last unsolved problem about the many-polaron system, in the Pekar–Tomasevich approximation, is the case of bosons with the electron-electron Coulomb repulsion of strength exactly 1 (the “neutral case”). We prove that the ground state energy, for large N, goes exactly as −N{sup 7/5}, and we give upper and lower bounds on the asymptotic coefficient that agree to within a factor of 2{sup 2/5}.

  1. Ground State Studies of Spin Glass Models.

    NASA Astrophysics Data System (ADS)

    Kolan, Amy Joanne

    The ground state energy and degeneracy for a set of spin glass models, PQR models, has been studied in detail. For the pure frustration case, a subset of the general PQR case, we have studied the spacial distribution of frustrated plaquettes at T = 0. We investigated the "frustration -frustration" correlation function, which involved a series expansion analysis and a computer analysis, to examine a phase transition mechanism proposed by Schuster (1981). Schuster suggested that a pair of plaquettes is bound together above, and dissociated below a critical concentration of antiferromagnetic bonds. Our analysis, however, led us to conclude that there is no sharp "unbinding" of frustration pairs. We have developed an efficient algorithm to compute the ground state energy and degeneracy of sample PQR lattices and have studied the general PQR model numerically. Our algorithm is similar in essence to Morgenstern and Binder's (1980) transfer matrix approach used to calculate the partition function of a sample of spins in the pure frustration case. The algorithm involves computing times of order ALM 2('L), where L is the width of the lattice, M is the length, and A is a constant of proportionality. We have used the results of our analysis to investigate the possibility of a paramagnetic (<--->) spin glass phase transition in the PQR model at T = 0. Although scatter in our results for the ground state degeneracy/spin obscures evidence of a possible non-analyticity in this function, we do see evidence of a "break" in the curves for the ground state energy/spin. We have used this "break" to plot the phase transition line between the spin glass and paramagnetic regimes.

  2. Ground state searches in fcc intermetallics

    SciTech Connect

    Wolverton, C.; de Fontaine, D. ); Ceder, G. ); Dreysse, H. . Lab. de Physique du Solide)

    1991-12-01

    A cluster expansion is used to predict the fcc ground states, i.e., the stable phases at zero Kelvin as a function of composition, for alloy systems. The intermetallic structures are not assumed, but derived regorously by minimizing the configurational energy subject to linear constraints. This ground state search includes pair and multiplet interactions which spatially extend to fourth nearest neighbor. A large number of these concentration-independent interactions are computed by the method of direct configurational averaging using a linearized-muffin-tin orbital Hamiltonian cast into tight binding form (TB-LMTO). The interactions, derived without the use of any adjustable or experimentally obtained parameters, are compared to those calculated via the generalized perturbation method extention of the coherent potential approximation within the context of a KKR Hamiltonian (KKR-CPA-GPM). Agreement with the KKR-CPA-GPM results is quite excellent, as is the comparison of the ground state results with the fcc-based portions of the experimentally-determined phase diagrams under consideration.

  3. Tuning the Ground State Symmetry of Acetylenyl Radicals

    PubMed Central

    2015-01-01

    The lowest excited state of the acetylenyl radical, HCC, is a 2Π state, only 0.46 eV above the ground state, 2Σ+. The promotion of an electron from a π bond pair to a singly occupied σ hybrid orbital is all that is involved, and so we set out to tune those orbital energies, and with them the relative energetics of 2Π and 2Σ+ states. A strategy of varying ligand electronegativity, employed in a previous study on substituted carbynes, RC, was useful, but proved more difficult to apply for substituted acetylenyl radicals, RCC. However, π-donor/acceptor substitution is effective in modifying the state energies. We are able to design molecules with 2Π ground states (NaOCC, H2NCC (2A″), HCSi, FCSi, etc.) and vary the 2Σ+–2Π energy gap over a 4 eV range. We find an inconsistency between bond order and bond dissociation energy measures of the bond strength in the Si-containing molecules; we provide an explanation through an analysis of the relevant potential energy curves. PMID:27162981

  4. Tuning the Ground State Symmetry of Acetylenyl Radicals.

    PubMed

    Zeng, Tao; Danovich, David; Shaik, Sason; Ananth, Nandini; Hoffmann, Roald

    2015-08-26

    The lowest excited state of the acetylenyl radical, HCC, is a (2)Π state, only 0.46 eV above the ground state, (2)Σ(+). The promotion of an electron from a π bond pair to a singly occupied σ hybrid orbital is all that is involved, and so we set out to tune those orbital energies, and with them the relative energetics of (2)Π and (2)Σ(+) states. A strategy of varying ligand electronegativity, employed in a previous study on substituted carbynes, RC, was useful, but proved more difficult to apply for substituted acetylenyl radicals, RCC. However, π-donor/acceptor substitution is effective in modifying the state energies. We are able to design molecules with (2)Π ground states (NaOCC, H2NCC ((2)A″), HCSi, FCSi, etc.) and vary the (2)Σ(+)-(2)Π energy gap over a 4 eV range. We find an inconsistency between bond order and bond dissociation energy measures of the bond strength in the Si-containing molecules; we provide an explanation through an analysis of the relevant potential energy curves. PMID:27162981

  5. Tuning the Ground State Symmetry of Acetylenyl Radicals.

    PubMed

    Zeng, Tao; Danovich, David; Shaik, Sason; Ananth, Nandini; Hoffmann, Roald

    2015-08-26

    The lowest excited state of the acetylenyl radical, HCC, is a (2)Π state, only 0.46 eV above the ground state, (2)Σ(+). The promotion of an electron from a π bond pair to a singly occupied σ hybrid orbital is all that is involved, and so we set out to tune those orbital energies, and with them the relative energetics of (2)Π and (2)Σ(+) states. A strategy of varying ligand electronegativity, employed in a previous study on substituted carbynes, RC, was useful, but proved more difficult to apply for substituted acetylenyl radicals, RCC. However, π-donor/acceptor substitution is effective in modifying the state energies. We are able to design molecules with (2)Π ground states (NaOCC, H2NCC ((2)A″), HCSi, FCSi, etc.) and vary the (2)Σ(+)-(2)Π energy gap over a 4 eV range. We find an inconsistency between bond order and bond dissociation energy measures of the bond strength in the Si-containing molecules; we provide an explanation through an analysis of the relevant potential energy curves.

  6. Precision molecular spectroscopy for ground state transfer of molecular quantum gases.

    PubMed

    Danzl, Johann G; Mark, Manfred J; Haller, Elmar; Gustavsson, Mattias; Bouloufa, Nadia; Dulieu, Olivier; Ritsch, Helmut; Hart, Russell; Nägerl, Hanns-Christoph

    2009-01-01

    One possibility for the creation of ultracold, high phase space density quantum gases of molecules in the rovibronic ground state relies on first associating weakly-bound molecules from quantum-degenerate atomic gases on a Feshbach resonance and then transferring the molecules via several steps of coherent two-photon stimulated Raman adiabatic passage (STIRAP) into the rovibronic ground state. Here, in ultracold samples of Cs2 Feshbach molecules produced out of ultracold samples of Cs atoms, we observe several optical transitions to deeply-bound rovibrational levels of the excited 0(u)+ molecular potentials with high resolution. At least one of these transitions, although rather weak, allows efficient STIRAP transfer into the deeply-bound vibrational level (see text for symbols)v = 73 > of the singlet X1 sigma(g)+ ground state potential, as recently demonstrated (J. G. Danzl, E. Haller, M. Gustavsson, M. J. Mark, R. Hart, N. Bouloufa, O. Dulieu, H. Ritsch, and H.-C. Nägerl, Science, 2008, 321, 1062). From this level, the rovibrational ground state (see text for symbols)v = 0, J = 0 > can be reached with one more transfer step. In total, our results show that coherent ground state transfer for Cs2 is possible using a maximum of two successive two-photon STIRAP processes or one single four-photon STIRAP process. PMID:20151549

  7. Ground state fidelity from tensor network representations.

    PubMed

    Zhou, Huan-Qiang; Orús, Roman; Vidal, Guifre

    2008-02-29

    For any D-dimensional quantum lattice system, the fidelity between two ground state many-body wave functions is mapped onto the partition function of a D-dimensional classical statistical vertex lattice model with the same lattice geometry. The fidelity per lattice site, analogous to the free energy per site, is well defined in the thermodynamic limit and can be used to characterize the phase diagram of the model. We explain how to compute the fidelity per site in the context of tensor network algorithms, and demonstrate the approach by analyzing the two-dimensional quantum Ising model with transverse and parallel magnetic fields. PMID:18352611

  8. Best Possible Strategy for Finding Ground States

    NASA Astrophysics Data System (ADS)

    Franz, Astrid; Hoffmann, Karl Heinz; Salamon, Peter

    2001-06-01

    Finding the ground state of a system with a complex energy landscape is important for many physical problems including protein folding, spin glasses, chemical clusters, and neural networks. Such problems are usually solved by heuristic search methods whose efficacy is judged by empirical performance on selected examples. We present a proof that, within the large class of algorithms that simulate a random walk on the landscape, threshold accepting is the best possible strategy. In particular, it can perform better than simulated annealing and Tsallis statistics. Our proof is the first example of a provably optimal strategy in this area.

  9. Two different ground states in K-intercalated polyacenes

    NASA Astrophysics Data System (ADS)

    Phan, Quynh T. N.; Heguri, Satoshi; Tamura, Hiroyuki; Nakano, Takehito; Nozue, Yasuo; Tanigaki, Katsumi

    2016-02-01

    The electronic states of potassium- (K-) intercalated zigzag-type polycyclic aromatic (PLA) hydrocarbon [polyacene PLAs] Kx(PLAs ) are studied for a series of the four smallest molecules: naphthalene (NN), anthracene (AN), tetracene (TN), and pentacene (PN), focusing on their 1:1 stoichiometric phases. Clear experimental differences are identified between the first group [K1(NN ) and K1(AN ) ] and the second group [K1(TN ) and K1(PN ) ] by magnetic, vibrational, and optical measurements. The first group is categorized as a Mott insulator with an antiferromagnetic ground state with energy of ˜10 meV, whereas the second group is classified as a band insulator via dimer formation due to the spin Peierls instability. In the latter system, the first thermally accessible triplet states are located far apart from the singlet ground states and are not detected by electron spin-resonance spectroscopy until 300 K being very different from what is observed for the hole-doped PN reported earlier. The results give a new systematic understanding on the electronic states of electron-doped PLAs sensitive to the energetic balance among on-site Coulomb repulsion, bandwidth, and the Peierls instability.

  10. Proteome Analysis of Ground State Pluripotency

    PubMed Central

    Taleahmad, Sara; Mirzaei, Mehdi; Parker, Lindsay M.; Hassani, Seyedeh-Nafiseh; Mollamohammadi, Sepideh; Sharifi-Zarchi, Ali; Haynes, Paul A.; Baharvand, Hossein; Salekdeh, Ghasem Hosseini

    2015-01-01

    The differentiation potential of pluripotent embryonic stem cells (ESCs) can be manipulated via serum and medium conditions for direct cellular development or to maintain a naïve ground state. The self-renewal state of ESCs can thus be induced by adding inhibitors of mitogen activated protein kinase (MAPK) and glycogen synthase kinase-3 (Gsk3), known as 2 inhibitors (2i) treatment. We have used a shotgun proteomics approach to investigate differences in protein expressions between 2i- and serum-grown mESCs. The results indicated that 164 proteins were significantly upregulated and 107 proteins downregulated in 2i-grown cells compared to serum. Protein pathways in 2i-grown cells with the highest enrichment were associated with glycolysis and gluconeogenesis. Protein pathways related to organ development were downregulated in 2i-grown cells. In serum-grown ESCs, protein pathways involved in integrin and focal adhesion, and signaling proteins involved in the actin cytoskeleton regulation were enriched. We observed a number of nuclear proteins which were mostly involved in self-renewal maintenance and were expressed at higher levels in 2i compared to serum - Dnmt1, Map2k1, Parp1, Xpo4, Eif3g, Smarca4/Brg1 and Smarcc1/Baf155. Collectively, the results provided an insight into the key protein pathways used by ESCs in the ground state or metastable conditions through 2i or serum culture medium, respectively. PMID:26671762

  11. Exact ground states of disordered systems

    NASA Astrophysics Data System (ADS)

    Mienke, Jan Hermann

    Finding the ground state of disordered systems is in general a hard problem. Mappings of disordered systems to problems from computer science for which efficient, i.e., polynomial algorithms are known allow the numerical study of large systems. I study the ground state of the random-field Ising model both analytically using mean field approximations and numerically in 3D. I find that the behavior for the infinite-range model is nonuniversal in the sense that the critical exponent beta can vary continuously. On the Cayley tree, however, the behavior is universal. I develop a theory for the roughening of the minimum energy fracture surface in polycrystalline materials as a function of the relevant energy parameter epsilon = epsiloni/epsilon g. epsilong is the internal binding energy of the grain and epsiloni is the adhesion energy. Both local and global effects contribute to the roughening and have to be taken into account. This leads to an epsilon-dependent critical length Lc. For systems with L > L c and epsilon < 1 the interface is always rough.

  12. Ground-state structures of Hafnium clusters

    SciTech Connect

    Ng, Wei Chun; Yoon, Tiem Leong; Lim, Thong Leng

    2015-04-24

    Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.

  13. Ground-state rotational constants of 12CH 3D

    NASA Astrophysics Data System (ADS)

    Chackerian, C.; Guelachvili, G.

    1980-12-01

    An analysis of ground-state combination differences in the ν2( A1) fundamental band of 12CH 3D ( ν0 = 2200.03896 cm -1) has been made to yield values for the rotational constants B0, D0J, D0JK, H0JJJ, H0JJK, H0JKK, LJJJJ, L0JJJK, and order of magnitude values for L0JJKK and L0JKKK. These constants should be useful in assisting radio searches for this molecule in astrophysical sources. In addition, splittings of A1A2 levels ( J ≥ 17, K = 3) have been measured in both the ground and excited vibrational states of this band.

  14. Ground state of high-density matter

    NASA Technical Reports Server (NTRS)

    Copeland, ED; Kolb, Edward W.; Lee, Kimyeong

    1988-01-01

    It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true ground state of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector.

  15. Thermodynamic ground states of platinum metal nitrides

    SciTech Connect

    Aberg, D; Sadigh, B; Crowhurst, J; Goncharov, A

    2007-10-09

    We have systematically studied the thermodynamic stabilities of various phases of the nitrides of the platinum metal elements using density functional theory. We show that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in which the metal ions occupy simple tetragonal lattice sites, have lower formation enthalpies at ambient conditions than any previously proposed structures. The region of stability can extend up to 17 GPa for PtN{sub 2}. Furthermore, we show that according to calculations using the local density approximation, these new compounds are also thermodynamically stable at ambient pressure and thus may be the ground state phases for these materials. We further discuss the fact that the local density and generalized gradient approximations predict different values of the absolute formation enthalpies as well different relative stabilities between simple tetragonal and the pyrite or marcasite structures.

  16. HyperBIRD: a sensitivity-enhanced approach to collecting homonuclear-decoupled proton NMR spectra.

    PubMed

    Donovan, Kevin J; Frydman, Lucio

    2015-01-01

    Samples prepared following dissolution dynamic nuclear polarization (DNP) enable the detection of NMR spectra from low-γ nuclei with outstanding sensitivity, yet have limited use for the enhancement of abundant species like (1)H nuclei. Small- and intermediate-sized molecules, however, show strong heteronuclear cross-relaxation effects: spontaneous processes with an inherent isotopic selectivity, whereby only the (13)C-bonded protons receive a polarization enhancement. These effects are here combined with a recently developed method that delivers homonuclear-decoupled (1)H spectra in natural abundance samples based on heteronuclear couplings to these same, (13)C-bonded nuclei. This results in the HyperBIRD methodology; a single-shot combination of these two effects that can simultaneously simplify and resolve complex, congested (1)H NMR spectra with many overlapping spin multiplets, while achieving 50-100 times sensitivity enhancements over conventional thermal counterparts. PMID:25256418

  17. Resonant two-photon ionization spectroscopy of jet-cooled UN: Determination of the ground state

    NASA Astrophysics Data System (ADS)

    Matthew, Daniel J.; Morse, Michael D.

    2013-05-01

    The optical transitions of supersonically cooled uranium nitride (UN) have been investigated in the range from 19 200 to 23 900 cm-1 using resonant two-photon ionization spectroscopy. A large number of bands have been observed, of which seven have been rotationally resolved and analyzed. All are found to arise from the same state, which is presumably the ground state of the molecule. From the analysis of the bands, the ground state has Ω = 3.5, with a bond length of 1.7650(12) Å. Comparisons to the known isovalent molecules are made, and the variations in ground state configuration are explained in terms of the configurational reordering that occurs with changes in the nuclear and ligand charges. It is concluded that the UN molecule is best considered as a U3+N3- species in which the closed shell nitride ligand interacts with a U3+ ion. The ground state of the molecule derives from a U3+ ion in its 7s15f 2 atomic configuration.

  18. A corresponding-states principle for the equation of state of linear homonuclear fused-hard-sphere fluids

    NASA Astrophysics Data System (ADS)

    Maeso, M. J.; Solana, J. R.

    1995-11-01

    A theoretically based corresponding-states principle previously developed for the equation of state of hard-convex-body fluids is extended to rigid linear homonuclear fused-hard-sphere fluids. Effective volumes and shapes are introduced in order to account for the nonconvexity of the molecules. The excess compressibility factor, reduced by means of a parameter which can be determined analytically, is a common function of the effective packing fraction. The analytical expression for the function can be obtained from the equation of state of the hard-sphere fluid. Existing simulation data for diatomics, triatomics and tetraatomics show excellent agreement with the corresponding-states principle.

  19. Homonuclear BIRD-decoupled spectra for measuring one-bond couplings with highest resolution: CLIP/CLAP-RESET and constant-time-CLIP/CLAP-RESET

    NASA Astrophysics Data System (ADS)

    Reinsperger, Tony; Luy, Burkhard

    2014-02-01

    Heteronuclear one-bond couplings are of interest for various aspects of structural analysis of small organic molecules, including for example the distinction of axial and equatorial protons or the use of RDCs as angular constraints. Such couplings are most easily measured from pure doublets in HSQC-type spectra. Recently, the fully decoupled RESET HSQC experiment was reported and several other so-called pure-shift methods followed that allow for the removal of splittings due to homonuclear scalar interactions in one and two-dimensional NMR. In this work we present broadband homonuclear decoupled CLIP/CLAP-RESET experiments based on an isotope-selective BIRD filter element using a recently reported improved version of Zangger-Sterk data chunking. The concatenated FIDs result in multiplets in which most homonuclear splittings are removed while the heteronuclear one-bond couplings are retained. Couplings can be extracted in an IPAP fashion without scaling of subspectra by the use of optimized coherence transfer elements like the COB-INEPT. The method leads to complete homonuclear decoupling for CH groups and CH3 groups in isotropic samples, but leaves residual splittings with antiphase contributions for e.g. CH2 groups due to 2JHH coupling evolution that is not affected by the BIRD element. For this case we present a constant-time version of the proposed BIRD decoupling scheme with full homonuclear decoupling. In addition, the effects of strong coupling are discussed. Strong coupling artifacts cannot be circumvented, but the proposed experiments allow their distinct recognition.

  20. Loosely-Bound Diatomic Molecules.

    ERIC Educational Resources Information Center

    Balfour, W. J.

    1979-01-01

    Discusses concept of covalent bonding as related to homonuclear diatomic molecules. Article draws attention to the existence of bound rare gas and alkaline earth diatomic molecules. Summarizes their molecular parameters and offers spectroscopic data. Strength and variation with distance of interatomic attractive forces is given. (Author/SA)

  1. Magnetic ground state of FeSe

    PubMed Central

    Wang, Qisi; Shen, Yao; Pan, Bingying; Zhang, Xiaowen; Ikeuchi, K.; Iida, K.; Christianson, A. D.; Walker, H. C.; Adroja, D. T.; Abdel-Hafiez, M.; Chen, Xiaojia; Chareev, D. A.; Vasiliev, A. N.; Zhao, Jun

    2016-01-01

    Elucidating the nature of the magnetism of a high-temperature superconductor is crucial for establishing its pairing mechanism. The parent compounds of the cuprate and iron-pnictide superconductors exhibit Néel and stripe magnetic order, respectively. However, FeSe, the structurally simplest iron-based superconductor, shows nematic order (Ts=90 K), but not magnetic order in the parent phase, and its magnetic ground state is intensely debated. Here we report inelastic neutron-scattering experiments that reveal both stripe and Néel spin fluctuations over a wide energy range at 110 K. On entering the nematic phase, a substantial amount of spectral weight is transferred from the Néel to the stripe spin fluctuations. Moreover, the total fluctuating magnetic moment of FeSe is ∼60% larger than that in the iron pnictide BaFe2As2. Our results suggest that FeSe is a novel S=1 nematic quantum-disordered paramagnet interpolating between the Néel and stripe magnetic instabilities. PMID:27431986

  2. On the Stable Ground State of Mackinawite

    NASA Astrophysics Data System (ADS)

    Kwon, K.; Refson, K.; Sposito, G.

    2009-12-01

    Mackinawite is a layer type iron monosulfide (FeS) with stacked sheets of edge-sharing FeS4 tetrahedra. An important player in iron and sulfur cycles, mackinawite is one of the first-formed metastable iron sulfides in anoxic environments, transforming into greigite (Fe3S4) and pyrite (FeS2) minerals or elemental sulfur (S0) and iron (Fe0) depending on redox conditions. Mackinawite also affects the mobility and oxidation states of toxic metals such as As, Hg, and Se. The mineral, typically found as a nanoparticle, has been characterized experimentally. Its fundamental conducting and magnetic properties, however, are still controversial; e.g., whether mackinawite is metallic and whether it has magnetic order. Mackinawite is believed to be metallic and without magnetic ordering down at 4 K based on Mössbauer spectroscopy studies. We examined these two issues by applying plane-wave density functional theory (DFT) to FeS geometry optimization under different magnetic orderings. We found that antiferromagnetic ordering among the Fe atoms is the stable ground state of mackinawite. In this presentation, we shall discuss this result and how it relates to previous experimental work.

  3. Magnetic ground state of FeSe.

    PubMed

    Wang, Qisi; Shen, Yao; Pan, Bingying; Zhang, Xiaowen; Ikeuchi, K; Iida, K; Christianson, A D; Walker, H C; Adroja, D T; Abdel-Hafiez, M; Chen, Xiaojia; Chareev, D A; Vasiliev, A N; Zhao, Jun

    2016-01-01

    Elucidating the nature of the magnetism of a high-temperature superconductor is crucial for establishing its pairing mechanism. The parent compounds of the cuprate and iron-pnictide superconductors exhibit Néel and stripe magnetic order, respectively. However, FeSe, the structurally simplest iron-based superconductor, shows nematic order (Ts=90 K), but not magnetic order in the parent phase, and its magnetic ground state is intensely debated. Here we report inelastic neutron-scattering experiments that reveal both stripe and Néel spin fluctuations over a wide energy range at 110 K. On entering the nematic phase, a substantial amount of spectral weight is transferred from the Néel to the stripe spin fluctuations. Moreover, the total fluctuating magnetic moment of FeSe is ∼60% larger than that in the iron pnictide BaFe2As2. Our results suggest that FeSe is a novel S=1 nematic quantum-disordered paramagnet interpolating between the Néel and stripe magnetic instabilities. PMID:27431986

  4. The ground state construction of bilayer graphene

    NASA Astrophysics Data System (ADS)

    Giuliani, Alessandro; Jauslin, Ian

    2016-09-01

    We consider a model of half-filled bilayer graphene, in which the three dominant Slonczewski-Weiss-McClure hopping parameters are retained, in the presence of short-range interactions. Under a smallness assumption on the interaction strength U as well as on the inter-layer hopping ɛ, we construct the ground state in the thermodynamic limit, and prove that the pressure and two-point Schwinger function, away from its singularities, are analytic in U, uniformly in ɛ. The interacting Fermi surface is degenerate, and consists of eight Fermi points, two of which are protected by symmetries, while the locations of the other six are renormalized by the interaction, and the effective dispersion relation at the Fermi points is conical. The construction reveals the presence of different energy regimes, where the effective behavior of correlation functions changes qualitatively. The analysis of the crossover between regimes plays an important role in the proof of analyticity and in the uniform control of the radius of convergence. The proof is based on a rigorous implementation of fermionic renormalization group methods, including determinant estimates for the renormalized expansion.

  5. Strangeness in the baryon ground states

    NASA Astrophysics Data System (ADS)

    Semke, A.; Lutz, M. F. M.

    2012-10-01

    We compute the strangeness content of the baryon octet and decuplet states based on an analysis of recent lattice simulations of the BMW, PACS, LHPC and HSC groups for the pion-mass dependence of the baryon masses. Our results rely on the relativistic chiral Lagrangian and large-Nc sum rule estimates of the counter terms relevant for the baryon masses at N3LO. A partial summation is implied by the use of physical baryon and meson masses in the one-loop contributions to the baryon self energies. A simultaneous description of the lattice results of the BMW, LHPC, PACS and HSC groups is achieved. From a global fit we determine the axial coupling constants F ≃ 0.45 and D ≃ 0.80 in agreement with their values extracted from semi-leptonic decays of the baryons. Moreover, various flavor symmetric limits of baron octet and decuplet masses as obtained by the QCDSF-UKQCD group are recovered. We predict the pion- and strangeness sigma terms and the pion-mass dependence of the octet and decuplet ground states at different strange quark masses.

  6. Ground-state features in the THz spectra of molecular clusters of β-HMX.

    PubMed

    Huang, Lulu; Shabaev, Andrew; Lambrakos, Samuel G; Massa, Lou

    2012-10-01

    We present calculations of absorption spectra arising from molecular vibrations at THz frequencies for molecular clusters of the explosive HMX using density functional theory (DFT). The features of these spectra can be shown to follow from the coupling of vibrational modes. In particular, the coupling among ground-state vibrational modes provides a reasonable molecular-level interpretation of spectral features associated with the vibrational modes of molecular clusters. THz excitation from the ground state is associated with frequencies that characteristically perturb molecular electronic states, in contrast to frequencies, which are usually substantially above the mid-infrared (mid-IR) range, that can induce appreciable electronic-state transition. Owing to this characteristic of THz excitation, one is able to make a direct association between local oscillations about ground-state minima of molecules, either isolated or comprising a cluster, and THz absorption spectra. The DFT software program GAUSSIAN was used for the calculations of the absorption spectra presented here.

  7. Magnetic Field Measurement with Ground State Alignment

    NASA Astrophysics Data System (ADS)

    Yan, Huirong; Lazarian, A.

    Observational studies of magnetic fields are crucial. We introduce a process "ground state alignment" as a new way to determine the magnetic field direction in diffuse medium. The alignment is due to anisotropic radiation impinging on the atom/ion. The consequence of the process is the polarization of spectral lines resulting from scattering and absorption from aligned atomic/ionic species with fine or hyperfine structure. The magnetic field induces precession and realign the atom/ion and therefore the polarization of the emitted or absorbed radiation reflects the direction of the magnetic field. The atoms get aligned at their low levels and, as the life-time of the atoms/ions we deal with is long, the alignment induced by anisotropic radiation is susceptible to extremely weak magnetic fields (1 G ≳ B ≳ 10^{-15} G). In fact, the effects of atomic/ionic alignment were studied in the laboratory decades ago, mostly in relation to the maser research. Recently, the atomic effect has been already detected in observations from circumstellar medium and this is a harbinger of future extensive magnetic field studies. A unique feature of the atomic realignment is that they can reveal the 3D orientation of magnetic field. In this chapter, we shall review the basic physical processes involved in atomic realignment. We shall also discuss its applications to interplanetary, circumstellar and interstellar magnetic fields. In addition, our research reveals that the polarization of the radiation arising from the transitions between fine and hyperfine states of the ground level can provide a unique diagnostics of magnetic fields in the Epoch of Reionization.

  8. Band-selective homonuclear dipolar recoupling in rotating solids

    NASA Astrophysics Data System (ADS)

    Hohwy, M.; Rienstra, C. M.; Griffin, R. G.

    2002-09-01

    In this paper, we introduce approaches to band-selective homonuclear dipolar recoupling with the SPC-5 sequence described previously [Hohwy [et al.], J. Chem. Phys. 110, 7983 (1999)]. The technique, denoted SPC-53, restores the homonuclear dipolar coupling during magic angle spinning (MAS) and introduces a fifth-order residual offset term of controllable magnitude. The fifth order term truncates the dipolar coupling to spins that fall outside the operational bandwidth of the experiment. It is shown with high-order average Hamiltonian theory, multiple-spin simulations, and experiments, that polarization within a spin cluster can be propagated to destination spins with improved efficiency using this approach. Further, we show that a spin system subjected to band-selective recoupling obeys the equation of motion of the reduced spin cluster and that modeling of the polarization transfer process is simplified. Thus, in the important case of peptides and proteins, all of the backbone and side-chain carbonyl spins as well as aromatic spins can be neglected, leading to enhanced transfer efficiency among Calpha, Cbeta, Cgamma, etc. Experimental spectra of U-13C,15N-threonine and formyl-U-13C,15N-Met-Leu-Phe-OH, indicate that the backbone carbonyl and sidechain aromatic spins can be neglected in the polarization transfer equations. This leads to enhanced transfer efficiencies of up to a factor of approx2.

  9. Interface Representations of Critical Ground States

    NASA Astrophysics Data System (ADS)

    Kondev, Jane

    1995-01-01

    We study the critical properties of the F model, the three-coloring model on the honeycomb lattice, and the four-coloring model on the square lattice, by mapping these models to models of rough interfaces. In particular, we construct operators in a systematic way, which is provided by the interface representation, and we show that their scaling dimensions can be related to the stiffness of the interface. Two types of operators are found, and they correspond to electric and magnetic charges in the Coulomb gas which is related to the interface model by the usual duality transformation. Furthermore, we find that the stiffness of the interface models, and therefore all the critical exponents, can be calculated exactly by considering the contour correlation function which measures the probability that two points on the interface belong to the same contour loop. The exact information about the stiffness also allows us to analyze in detail the conformal field theories (CFT) that represent the scaling limits of the interface models. We find that CFT's associated with the F model, the three -coloring model, and the four-coloring model, have chiral symmetry algebras given by the su(2)_{k=1 }, su(3)_{k=1}, and su(4) _{k=1} Kac-Moody algebras, respectively. The three-coloring and the four coloring-model are ground states of certain antiferromagnetic Potts models, and the behavior of these Potts models at small but finite temperatures is determined by topological defects that can be defined in the associated interface models. In this way we calculate the correlation length and the specific heat of the Potts models, and they are in good agreement with numerical simulations. We also present our Monte-Carlo results for the scaling dimensions of operators in the four-coloring model, and they are in excellent agreement with our analytical results. Finally, we define geometrical exponents for contour loops on self -affine interfaces and calculate their values as a function of the

  10. Triaxiality of the ground states in the 174W

    NASA Astrophysics Data System (ADS)

    Ya, Tu; Chen, Y. S.; Liu, L.; Gao, Z. C.

    2016-05-01

    We have performed calculations for the ground states in 174W by using the projected total energy surface (PTES) calculations. Both the ground state (g.s.) band and its γ band reproduce the experimental data. Further discussion about the triaxiality in 174W has been made by transition quardrupole moment (Qt) and comparing between the PTES and TRS methods.

  11. On the ground state of Yang-Mills theory

    SciTech Connect

    Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.

    2011-08-15

    Highlights: > The ground state overlap for sets of meson potential trial states is measured. > Non-uniform gluonic distributions are probed via Wilson loop operator. > The locally UV-regulated flux-tube operators can optimize the ground state overlap. - Abstract: We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.

  12. Ground states of stealthy hyperuniform potentials: I. Entropically favored configurations

    NASA Astrophysics Data System (ADS)

    Zhang, G.; Stillinger, F. H.; Torquato, S.

    2015-08-01

    Systems of particles interacting with "stealthy" pair potentials have been shown to possess infinitely degenerate disordered hyperuniform classical ground states with novel physical properties. Previous attempts to sample the infinitely degenerate ground states used energy minimization techniques, introducing algorithmic dependence that is artificial in nature. Recently, an ensemble theory of stealthy hyperuniform ground states was formulated to predict the structure and thermodynamics that was shown to be in excellent agreement with corresponding computer simulation results in the canonical ensemble (in the zero-temperature limit). In this paper, we provide details and justifications of the simulation procedure, which involves performing molecular dynamics simulations at sufficiently low temperatures and minimizing the energy of the snapshots for both the high-density disordered regime, where the theory applies, as well as lower densities. We also use numerical simulations to extend our study to the lower-density regime. We report results for the pair correlation functions, structure factors, and Voronoi cell statistics. In the high-density regime, we verify the theoretical ansatz that stealthy disordered ground states behave like "pseudo" disordered equilibrium hard-sphere systems in Fourier space. The pair statistics obey certain exact integral conditions with very high accuracy. These results show that as the density decreases from the high-density limit, the disordered ground states in the canonical ensemble are characterized by an increasing degree of short-range order and eventually the system undergoes a phase transition to crystalline ground states. In the crystalline regime (low densities), there exist aperiodic structures that are part of the ground-state manifold but yet are not entropically favored. We also provide numerical evidence suggesting that different forms of stealthy pair potentials produce the same ground-state ensemble in the zero

  13. Homonuclear ionizing collisions of laser-cooled metastable helium atoms

    SciTech Connect

    Stas, R. J. W.; McNamara, J. M.; Hogervorst, W.; Vassen, W.

    2006-03-15

    We present a theoretical and experimental investigation of homonuclear ionizing collisions of laser-cooled metastable (2 {sup 3}S{sub 1}) helium atoms, considering both the fermionic {sup 3}He and bosonic {sup 4}He isotopes. The theoretical description combines quantum threshold behavior, Wigner's spin-conservation rule, and quantum-statistical symmetry requirements in a single-channel model, complementing a more complete close-coupling theory that has been reported for collisions of metastable {sup 4}He atoms. The model is supported with measurements (in the absence of light fields) of ionization rates in magneto-optically trapped samples that contain about 3x10{sup 8} atoms of a single isotope. The ionization rates are determined from measurements of trap loss due to light-assisted collisions combined with comparative measurements of the ion production rate in the absence and presence of trapping light. Theory and experiment show good agreement.

  14. Phase diagram of the ground states of DNA condensates

    NASA Astrophysics Data System (ADS)

    Hoang, Trinh X.; Trinh, Hoa Lan; Giacometti, Achille; Podgornik, Rudolf; Banavar, Jayanth R.; Maritan, Amos

    2015-12-01

    The phase diagram of the ground states of DNA in a bad solvent is studied for a semiflexible polymer model with a generalized local elastic bending potential characterized by a nonlinearity parameter x and effective self-attraction promoting compaction. x =1 corresponds to the wormlike chain model. Surprisingly, the phase diagram as well as the transition lines between the ground states are found to be a function of x . The model provides a simple explanation for the results of prior experimental and computational studies and makes predictions for the specific geometries of the ground states. The results underscore the impact of the form of the microscopic bending energy at macroscopic observable scales.

  15. Approximating the ground state of gapped quantum spin systems

    SciTech Connect

    Michalakis, Spyridon; Hamza, Eman; Nachtergaele, Bruno; Sims, Robert

    2009-01-01

    We consider quantum spin systems defined on finite sets V equipped with a metric. In typical examples, V is a large, but finite subset of Z{sup d}. For finite range Hamiltonians with uniformly bounded interaction terms and a unique, gapped ground state, we demonstrate a locality property of the corresponding ground state projector. In such systems, this ground state projector can be approximated by the product of observables with quantifiable supports. In fact, given any subset {chi} {contained_in} V the ground state projector can be approximated by the product of two projections, one supported on {chi} and one supported on {chi}{sup c}, and a bounded observable supported on a boundary region in such a way that as the boundary region increases, the approximation becomes better. Such an approximation was useful in proving an area law in one dimension, and this result corresponds to a multi-dimensional analogue.

  16. The factorization method and ground state energy bounds

    NASA Astrophysics Data System (ADS)

    Schmutz, M.

    1985-04-01

    We discuss the relationship between the factorization method and the Barnsley bound to the ground state energy. The latter method is extended in such a way that both lower and upper analytic bounds can be obtained.

  17. Theory of ground state factorization in quantum cooperative systems.

    PubMed

    Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio

    2008-05-16

    We introduce a general analytic approach to the study of factorization points and factorized ground states in quantum cooperative systems. The method allows us to determine rigorously the existence, location, and exact form of separable ground states in a large variety of, generally nonexactly solvable, spin models belonging to different universality classes. The theory applies to translationally invariant systems, irrespective of spatial dimensionality, and for spin-spin interactions of arbitrary range.

  18. Ground-state properties of the periodic Anderson model

    NASA Technical Reports Server (NTRS)

    Blankenbecler, R.; Fulco, J. R.; Gill, W.; Scalapino, D. J.

    1987-01-01

    The ground-state energy, hybridization matrix element, local moment, and spin-density correlations of a one-dimensional, finite-chain, periodic, symmetric Anderson model are obtained by numerical simulations and compared with perturbation theory and strong-coupling results. It is found that the local f-electron spins are compensated by correlation with other f-electrons as well as band electrons leading to a nonmagnetic ground state.

  19. Theory of ground state factorization in quantum cooperative systems.

    PubMed

    Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio

    2008-05-16

    We introduce a general analytic approach to the study of factorization points and factorized ground states in quantum cooperative systems. The method allows us to determine rigorously the existence, location, and exact form of separable ground states in a large variety of, generally nonexactly solvable, spin models belonging to different universality classes. The theory applies to translationally invariant systems, irrespective of spatial dimensionality, and for spin-spin interactions of arbitrary range. PMID:18518481

  20. Ensemble Theory for Stealthy Hyperuniform Disordered Ground States

    NASA Astrophysics Data System (ADS)

    Torquato, Salvatore

    Disordered hyperuniform many-particle systems have been receiving recent attention because they are distinguishable exotic states of matter poised between a crystal and liquid that are endowed with novel thermodynamic and physical properties. It has been shown numerically that systems of particles interacting with ``stealthy'' bounded, long-ranged pair potentials (similar to Friedel oscillations) have classical ground states that are, counterintuitively, disordered, hyperuniform and highly degenerate. The task of formulating an ensemble theory that yields analytical predictions for the structural characteristics and other properties of stealthy degenerate ground states in d-dimensional Euclidean space is highly nontrivial because the dimensionality of the configuration space depends on the number density and there is a multitude of ways of sampling the ground-state manifold, each with its own probability measure for finding a particular ground-state configuration. A new type of statistical-mechanical theory had to be invented to characterize these exotic states of matter. I report on some initial progress that we have made in this direction. We show that stealthy disordered ground states behave like ''pseudo''-equilibrium hard-sphere systems in Fourier space. Our theoretical predictions for the structure and thermodynamic properties of the stealthy disordered ground states and associated excited states are in excellent agreement with computer simulations across dimensions.

  1. Using optimally tuned range separated hybrid functionals in ground-state calculations: consequences and caveats.

    PubMed

    Karolewski, Andreas; Kronik, Leeor; Kümmel, Stephan

    2013-05-28

    Optimally tuned range separated hybrid functionals are a new class of implicitly defined functionals. Their important new aspect is that the range separation parameter in these functionals is determined individually for each system by iteratively tuning it until a fundamental, non-empirical condition is fulfilled. Such functionals have been demonstrated to be extremely successful in predicting electronic excitations. In this paper, we explore the use of the tuning approach for predicting ground state properties. This sheds light on one of its downsides - the violation of size consistency. By analyzing diatomic molecules, we reveal size consistency errors up to several electron volts and find that binding energies cannot be predicted reliably. Further consequences of the consistent ground-state use of the tuning approach are potential energy surfaces that are qualitatively in error and an incorrect prediction of spin states. We discuss these failures, their origins, and possibilities for overcoming them.

  2. Ground states of a prescribed mean curvature equation

    NASA Astrophysics Data System (ADS)

    del Pino, Manuel; Guerra, Ignacio

    We study the existence of radial ground state solutions for the problem -div({∇u√{1+|})=u, u>0 in R, u(x)→0 as |x|→∞, N⩾3, q>1. It is known that this problem has infinitely many ground states when q⩾N+2}/{N-2}, while no solutions exist if q⩽N/N-2. A question raised by Ni and Serrin in [W.-M. Ni, J. Serrin, Existence and non-existence theorems for ground states for quasilinear partial differential equations, Atti Convegni Lincei 77 (1985) 231-257] is whether or not ground state solutions exist for N/N-2ground states with fast decay O(|) as |x|→+∞ provided that q lies below but close enough to the critical exponent {N+2}/{N-2}. These solutions develop a bubble-tower profile as q approaches the critical exponent.

  3. Feshbach resonances and transition rates for cold homonuclear collisions between {sup 39}K and {sup 41}K atoms

    SciTech Connect

    Lysebo, M.; Veseth, L.

    2010-03-15

    We report results from close-coupling calculations for homonuclear ultracold collisions between potassium atoms, using the most up-to-date Born-Oppenheimer potential curves. The present study includes both of the bosonic isotopes {sup 39}K and {sup 41}K. The s-wave scattering lengths as functions of the magnetic field strength for collisions between atoms in identical and different hyperfine states are obtained. Several Feshbach resonances are located and characterized for both isotopes. Comparison with experiments, where such data are available, show excellent agreement. We also study weakly bound molecular states of the K{sub 2} molecule in close relation to the calculated Feshbach resonances. Another objective of the present work is to study inelastic collisions in which the hyperfine states of the colliding atoms are changed. From this type of calculation we obtain transition rates as functions of the magnetic field strength. Finally, we discuss how such transition rates might be of importance for experimental work.

  4. A Pure-Phase Homonuclear J-Modulated HMQC Experiment with Tilted Cross-Peak Patterns for an Accurate Determination of Homonuclear Coupling Constants

    NASA Astrophysics Data System (ADS)

    Koź Miń Ski, Wiktor

    1999-11-01

    A new HMQC-based experiment is presented which allows for an efficient determination of accurate homonuclear coupling-constant values. Pure absorption lineshapes with tilted cross-peak patterns are obtained by a combination of the active-coupling-pattern tilting (ACT) scheme with J-scaling. Characteristic features include separate heteronuclear echo and antiecho acquisition with a BIRDy pulse positioned before or after the t1 period, respectively, to refocus I-spin homonuclear coupling evolution. Additionally, due to the incorporation of J-scaling the relative spacing of the S-spin chemical-shift differences and I-spin homonuclear coupling splittings in the F1 domain is largely under experimental control. The most important advantage of the proposed method is that the I-spin homonuclear coupling evolution occurs simultaneously with the evolution of the heteronuclear zero and double-quantum coherences, which exhibit a slower transverse relaxation than I-spin single-quantum coherences. The effectiveness of the new sequence is demonstrated by a determination of the 3JHN,Hα couplings in a peptide sample. Additionally, the broadband property of the new sequence is verified with a sucrose sample.

  5. Ferromagnetic Ground States in Face-Centered Cubic Hubbard Clusters

    PubMed Central

    Souza, T. X. R.; Macedo, C. A.

    2016-01-01

    In this study, the ground state energies of face-centered cubic Hubbard clusters are analyzed using the Lanczos method. Examination of the ground state energy as a function of the number of particle per site n showed an energy minimum for face-centered cubic structures. This energy minimum decreased in n with increasing coulombic interaction parameter U. We found that the ground state energy had a minimum at n = 0.6, when U = 3W, where W denotes the non-interacting energy bandwidth and the face-centered cubic structure was ferromagnetic. These results, when compared with the properties of nickel, shows strong similarity with other finite temperature analyses in the literature and supports the Hirsh’s conjecture that the interatomic direct exchange interaction dominates in driving the system into a ferromagnetic phase. PMID:27583653

  6. Ferromagnetic Ground States in Face-Centered Cubic Hubbard Clusters.

    PubMed

    Souza, T X R; Macedo, C A

    2016-01-01

    In this study, the ground state energies of face-centered cubic Hubbard clusters are analyzed using the Lanczos method. Examination of the ground state energy as a function of the number of particle per site n showed an energy minimum for face-centered cubic structures. This energy minimum decreased in n with increasing coulombic interaction parameter U. We found that the ground state energy had a minimum at n = 0.6, when U = 3W, where W denotes the non-interacting energy bandwidth and the face-centered cubic structure was ferromagnetic. These results, when compared with the properties of nickel, shows strong similarity with other finite temperature analyses in the literature and supports the Hirsh's conjecture that the interatomic direct exchange interaction dominates in driving the system into a ferromagnetic phase. PMID:27583653

  7. Probing quantum frustrated systems via factorization of the ground state.

    PubMed

    Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio

    2010-05-21

    The existence of definite orders in frustrated quantum systems is related rigorously to the occurrence of fully factorized ground states below a threshold value of the frustration. Ground-state separability thus provides a natural measure of frustration: strongly frustrated systems are those that cannot accommodate for classical-like solutions. The exact form of the factorized ground states and the critical frustration are determined for various classes of nonexactly solvable spin models with different spatial ranges of the interactions. For weak frustration, the existence of disentangling transitions determines the range of applicability of mean-field descriptions in biological and physical problems such as stochastic gene expression and the stability of long-period modulated structures.

  8. Magnetization ground state and reversal modes of magnetic nanotori

    NASA Astrophysics Data System (ADS)

    Vojkovic, Smiljan; Nunez, Alvaro S.; Altbir, Dora; Carvalho-Santos, Vagson L.

    2016-07-01

    In this work, and by means of micromagnetic simulations, we study the magnetic properties of toroidal nanomagnets. The magnetization ground state for different values of the aspect ratio between the toroidal and polar radii of the nanotorus has been obtained. Besides, we have shown that the vortex and the in-plane single domain states can appear as ground states for different ranges of the aspect ratio, while a single domain state with an out-of-plane magnetization is not observed. The hysteresis curves are also obtained, evidencing the existence of two reversal modes depending on the geometry: a vortex mode and a coherent rotation. A comparison between toroidal and cylindrical nanoparticles has been performed evidencing that nanotori can accommodate a vortex as the ground state for smaller volume than cylindrical nanorings.

  9. Ground state and constrained domain walls in Gd /Fe multilayers

    NASA Astrophysics Data System (ADS)

    Van Aken, Bas B.; Prieto, José L.; Mathur, Neil D.

    2005-03-01

    The magnetic ground state of antiferromagnetically coupled Gd /Fe multilayers and the evolution of in-plane domain walls is modeled with micromagnetics. The twisted state is characterized by a rapid decrease of the interface angle with increasing magnetic field. We found that for certain ratios MFe:MGd, the twisted state is already present at low fields. However, the magnetic ground state is not only determined by the ratio MFe:MGd but also by the thicknesses of the layers; that is by the total moments of the layer. The dependence of the magnetic ground state is explained by the amount of overlap of the domain walls at the interface. Thicker layers suppress the Fe-aligned and the Gd-aligned state in favor of the twisted state. On the other hand, ultrathin layers exclude the twisted state, since wider domain walls cannot form in these ultrathin layers.

  10. Ground-state geometric quantum computing in superconducting systems

    SciTech Connect

    Solinas, P.; Moettoenen, M.

    2010-11-15

    We present a theoretical proposal for the implementation of geometric quantum computing based on a Hamiltonian which has a doubly degenerate ground state. Thus the system which is steered adiabatically, remains in the ground-state. The proposed physical implementation relies on a superconducting circuit composed of three SQUIDs and two superconducting islands with the charge states encoding the logical states. We obtain a universal set of single-qubit gates and implement a nontrivial two-qubit gate exploiting the mutual inductance between two neighboring circuits, allowing us to realize a fully geometric ground-state quantum computing. The introduced paradigm for the implementation of geometric quantum computing is expected to be robust against environmental effects.

  11. Probing quantum frustrated systems via factorization of the ground state.

    PubMed

    Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio

    2010-05-21

    The existence of definite orders in frustrated quantum systems is related rigorously to the occurrence of fully factorized ground states below a threshold value of the frustration. Ground-state separability thus provides a natural measure of frustration: strongly frustrated systems are those that cannot accommodate for classical-like solutions. The exact form of the factorized ground states and the critical frustration are determined for various classes of nonexactly solvable spin models with different spatial ranges of the interactions. For weak frustration, the existence of disentangling transitions determines the range of applicability of mean-field descriptions in biological and physical problems such as stochastic gene expression and the stability of long-period modulated structures. PMID:20867055

  12. Efficient algorithm for approximating one-dimensional ground states

    SciTech Connect

    Aharonov, Dorit; Arad, Itai; Irani, Sandy

    2010-07-15

    The density-matrix renormalization-group method is very effective at finding ground states of one-dimensional (1D) quantum systems in practice, but it is a heuristic method, and there is no known proof for when it works. In this article we describe an efficient classical algorithm which provably finds a good approximation of the ground state of 1D systems under well-defined conditions. More precisely, our algorithm finds a matrix product state of bond dimension D whose energy approximates the minimal energy such states can achieve. The running time is exponential in D, and so the algorithm can be considered tractable even for D, which is logarithmic in the size of the chain. The result also implies trivially that the ground state of any local commuting Hamiltonian in 1D can be approximated efficiently; we improve this to an exact algorithm.

  13. A Remark on the Ground State Energy of Bosonic Atoms

    NASA Astrophysics Data System (ADS)

    Hogreve, H.

    2011-08-01

    Monotonicity properties of the ground state energy of bosonic atoms as established in a recent paper by M.K.H. Kiessling [J. Stat. Phys. 139:1063 (2009)] are studied. Symmetry and scaling arguments lead to a more direct proof of a slightly stronger result of this monotonicity and the behavior of the ground state energy as a function of the number of bosonic electrons. Furthermore, invoking appropriate lower and upper bounds on two-electron systems, the stability of the bosonics He- ion is rigorously demonstrated.

  14. Ensemble Theory for Stealthy Hyperuniform Disordered Ground States

    NASA Astrophysics Data System (ADS)

    Torquato, S.; Zhang, G.; Stillinger, F. H.

    2015-04-01

    It has been shown numerically that systems of particles interacting with isotropic "stealthy" bounded long-ranged pair potentials (similar to Friedel oscillations) have classical ground states that are (counterintuitively) disordered, hyperuniform, and highly degenerate. Disordered hyperuniform systems have received attention recently because they are distinguishable exotic states of matter poised between a crystal and liquid that are endowed with novel thermodynamic and physical properties. The task of formulating an ensemble theory that yields analytical predictions for the structural characteristics and other properties of stealthy degenerate ground states in d -dimensional Euclidean space Rd is highly nontrivial because the dimensionality of the configuration space depends on the number density ρ and there is a multitude of ways of sampling the ground-state manifold, each with its own probability measure for finding a particular ground-state configuration. The purpose of this paper is to take some initial steps in this direction. Specifically, we derive general exact relations for thermodynamic properties (energy, pressure, and isothermal compressibility) that apply to any ground-state ensemble as a function of ρ in any d , and we show how disordered degenerate ground states arise as part of the ground-state manifold. We also derive exact integral conditions that both the pair correlation function g2(r ) and structure factor S (k ) must obey for any d . We then specialize our results to the canonical ensemble (in the zero-temperature limit) by exploiting an ansatz that stealthy states behave remarkably like "pseudo"-equilibrium hard-sphere systems in Fourier space. Our theoretical predictions for g2(r ) and S (k ) are in excellent agreement with computer simulations across the first three space dimensions. These results are used to obtain order metrics, local number variance, and nearest-neighbor functions across dimensions. We also derive accurate analytical

  15. Ground state microstructure of a ferrofluid thin layer

    SciTech Connect

    Prokopieva, T. A.; Danilov, V. A.; Kantorovich, S. S.

    2011-09-15

    Using a fine weave of theoretical analysis and computer simulations, we found various aggregates of magnetic single-domain nanoparticles, which can form in a quasi-two-dimensional (q2D) ferrofluid layer at low temperatures. Our theoretical investigation allowed us to obtain exact expressions and their asymptotes for the energies of each configuration. Thus, for ferrofluid q2D layers it proved possible to identify the ground states as a function of the particle number, size, and other system parameters. Our suggested approach can be used for the investigation of ground state structures in systems with more complex interparticle interactions.

  16. Spin of the sup 219 Ra ground state

    SciTech Connect

    Hackett, E.D.; Kuehner, J.A.; Waddington, J.C. ); Jones, G.D.

    1989-09-01

    The {sup 208}Pb({sup 18}O,3{ital n}){sup 223}Th reaction at 83 MeV bombarding energy was used to populate the alpha-radioactive nucleus {sup 223}Th. Out-of-beam alpha-gamma coincidences were recorded at correlation angles of 90{degree} and 180{degree}. The {ital a}{sub 2} angular correlation coefficient was extracted for an alpha-gamma cascade to the {sup 215}Rn ground state via the 0.316 MeV excited state. This limited the assignment of the ground-state spin of {sup 219}Ra to ((7/2, 11) / 2 ){sup +}. .AE

  17. Cold collisions of ground-state calcium atoms in a laser field: A theoretical study

    SciTech Connect

    Bussery-Honvault, Beatrice; Launay, Jean-Michel; Moszynski, Robert

    2003-09-01

    State-of-the-art ab initio techniques have been applied to compute the potential-energy curves for the ground X {sup 1}{sigma}{sub g}{sup +} and excited {sup 1}{pi}{sub g}(4s3d) states of the calcium dimer in the Born-Oppenheimer approximation. The weakly bound ground state was calculated by symmetry-adapted perturbation theory, while the strongly bound excited state was computed using a combination of the linear-response theory within the coupled-cluster singles and doubles framework for the core-valence electronic correlation and of the full configuration interaction for the valence-valence correlation. The ground-state potential has been corrected by considering the relativistic terms resulting from the first-order many-electron Breit theory, and the retardation corrections. The magnetic electronic transition dipole moment governing the {sup 1}{pi}{sub g}(leftarrow){sup 1}{sigma}{sub g}{sup +} transitions has been obtained as the first residue of the polarization propagator computed with the coupled-cluster method restricted to single and double excitations. The computed energies and transition moments have been analytically fitted and used in the dynamical calculations of the rovibrational energy levels, ground-state scattering length, photoassociation intensities at ultralow temperatures, and spontaneous emission coefficients from the {sup 1}{pi}{sub g}(4s3d) to the X {sup 1}{sigma}{sub g}{sup +} state. The spectroscopic constants of the theoretical ground-state potential are in a good agreement with the experimental values derived from the Fourier-transform spectra [O. Allard et al., Eur. Phys. J. D (to be published)]. The theoretical s-wave scattering length for the ground state is a=44 bohrs, suggesting that it should be possible to obtain a stable Bose-Einstein condensate of calcium atoms. Finally, the computed photoassociation intensities and spontaneous emission coefficients suggest that it should be possible to obtain cold calcium molecules by

  18. Ground state potential energy surfaces around selected atoms from resonant inelastic x-ray scattering

    NASA Astrophysics Data System (ADS)

    Schreck, Simon; Pietzsch, Annette; Kennedy, Brian; Såthe, Conny; Miedema, Piter S.; Techert, Simone; Strocov, Vladimir N.; Schmitt, Thorsten; Hennies, Franz; Rubensson, Jan-Erik; Föhlisch, Alexander

    2016-01-01

    Thermally driven chemistry as well as materials’ functionality are determined by the potential energy surface of a systems electronic ground state. This makes the potential energy surface a central and powerful concept in physics, chemistry and materials science. However, direct experimental access to the potential energy surface locally around atomic centers and to its long-range structure are lacking. Here we demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering at vibrational resolution is utilized to determine ground state potential energy surfaces locally and detect long-range changes of the potentials that are driven by local modifications. We show how the general concept is applicable not only to small isolated molecules such as O2 but also to strongly interacting systems such as the hydrogen bond network in liquid water. The weak perturbation to the potential energy surface through hydrogen bonding is observed as a trend towards softening of the ground state potential around the coordinating atom. The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currently accelerating and will enable broad application of the presented approach. With this multidimensional potential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future.

  19. Ground state potential energy surfaces around selected atoms from resonant inelastic x-ray scattering

    PubMed Central

    Schreck, Simon; Pietzsch, Annette; Kennedy, Brian; Såthe, Conny; Miedema, Piter S.; Techert, Simone; Strocov, Vladimir N.; Schmitt, Thorsten; Hennies, Franz; Rubensson, Jan-Erik; Föhlisch, Alexander

    2016-01-01

    Thermally driven chemistry as well as materials’ functionality are determined by the potential energy surface of a systems electronic ground state. This makes the potential energy surface a central and powerful concept in physics, chemistry and materials science. However, direct experimental access to the potential energy surface locally around atomic centers and to its long-range structure are lacking. Here we demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering at vibrational resolution is utilized to determine ground state potential energy surfaces locally and detect long-range changes of the potentials that are driven by local modifications. We show how the general concept is applicable not only to small isolated molecules such as O2 but also to strongly interacting systems such as the hydrogen bond network in liquid water. The weak perturbation to the potential energy surface through hydrogen bonding is observed as a trend towards softening of the ground state potential around the coordinating atom. The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currently accelerating and will enable broad application of the presented approach. With this multidimensional potential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future. PMID:26821751

  20. Ground state potential energy surfaces around selected atoms from resonant inelastic x-ray scattering.

    PubMed

    Schreck, Simon; Pietzsch, Annette; Kennedy, Brian; Såthe, Conny; Miedema, Piter S; Techert, Simone; Strocov, Vladimir N; Schmitt, Thorsten; Hennies, Franz; Rubensson, Jan-Erik; Föhlisch, Alexander

    2016-01-01

    Thermally driven chemistry as well as materials' functionality are determined by the potential energy surface of a systems electronic ground state. This makes the potential energy surface a central and powerful concept in physics, chemistry and materials science. However, direct experimental access to the potential energy surface locally around atomic centers and to its long-range structure are lacking. Here we demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering at vibrational resolution is utilized to determine ground state potential energy surfaces locally and detect long-range changes of the potentials that are driven by local modifications. We show how the general concept is applicable not only to small isolated molecules such as O2 but also to strongly interacting systems such as the hydrogen bond network in liquid water. The weak perturbation to the potential energy surface through hydrogen bonding is observed as a trend towards softening of the ground state potential around the coordinating atom. The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currently accelerating and will enable broad application of the presented approach. With this multidimensional potential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future.

  1. Derivation of novel human ground state naive pluripotent stem cells.

    PubMed

    Gafni, Ohad; Weinberger, Leehee; Mansour, Abed AlFatah; Manor, Yair S; Chomsky, Elad; Ben-Yosef, Dalit; Kalma, Yael; Viukov, Sergey; Maza, Itay; Zviran, Asaf; Rais, Yoach; Shipony, Zohar; Mukamel, Zohar; Krupalnik, Vladislav; Zerbib, Mirie; Geula, Shay; Caspi, Inbal; Schneir, Dan; Shwartz, Tamar; Gilad, Shlomit; Amann-Zalcenstein, Daniela; Benjamin, Sima; Amit, Ido; Tanay, Amos; Massarwa, Rada; Novershtern, Noa; Hanna, Jacob H

    2013-12-12

    Mouse embryonic stem (ES) cells are isolated from the inner cell mass of blastocysts, and can be preserved in vitro in a naive inner-cell-mass-like configuration by providing exogenous stimulation with leukaemia inhibitory factor (LIF) and small molecule inhibition of ERK1/ERK2 and GSK3β signalling (termed 2i/LIF conditions). Hallmarks of naive pluripotency include driving Oct4 (also known as Pou5f1) transcription by its distal enhancer, retaining a pre-inactivation X chromosome state, and global reduction in DNA methylation and in H3K27me3 repressive chromatin mark deposition on developmental regulatory gene promoters. Upon withdrawal of 2i/LIF, naive mouse ES cells can drift towards a primed pluripotent state resembling that of the post-implantation epiblast. Although human ES cells share several molecular features with naive mouse ES cells, they also share a variety of epigenetic properties with primed murine epiblast stem cells (EpiSCs). These include predominant use of the proximal enhancer element to maintain OCT4 expression, pronounced tendency for X chromosome inactivation in most female human ES cells, increase in DNA methylation and prominent deposition of H3K27me3 and bivalent domain acquisition on lineage regulatory genes. The feasibility of establishing human ground state naive pluripotency in vitro with equivalent molecular and functional features to those characterized in mouse ES cells remains to be defined. Here we establish defined conditions that facilitate the derivation of genetically unmodified human naive pluripotent stem cells from already established primed human ES cells, from somatic cells through induced pluripotent stem (iPS) cell reprogramming or directly from blastocysts. The novel naive pluripotent cells validated herein retain molecular characteristics and functional properties that are highly similar to mouse naive ES cells, and distinct from conventional primed human pluripotent cells. This includes competence in the generation

  2. Tuning ground states and excitations in complex electronic materials

    SciTech Connect

    Bishop, A.R.

    1996-09-01

    Modern electronic materials are characterized by a great variety of broken-symmetry ground states and excitations. Their control requires understanding and tuning underlying driving forces of spin-charge-lattice coupling, critical to macroscopic properties and applications. We report representative model calculations which demonstrate some of the richness of the phenomena and the challenges for successful microscopic modeling.

  3. Nuclear ground-state masses and deformations: FRDM(2012)

    DOE PAGESBeta

    Moller, P.; Sierk, A. J.; Ichikawa, T.; Sagawa, H.

    2016-03-25

    Here, we tabulate the atomic mass excesses and binding energies, ground-state shell-plus-pairing corrections, ground-state microscopic corrections, and nuclear ground-state deformations of 9318 nuclei ranging from 16O to A=339. The calculations are based on the finite-range droplet macroscopic and the folded-Yukawa single-particle microscopic nuclear-structure models, which are completely specified. Relative to our FRDM(1992) mass table in Möller et al. (1995), the results are obtained in the same model, but with considerably improved treatment of deformation and fewer of the approximations that were necessary earlier, due to limitations in computer power. The more accurate execution of the model and the more extensivemore » and more accurate experimental mass data base now available allow us to determine one additional macroscopic-model parameter, the density-symmetry coefficient LL, which was not varied in the previous calculation, but set to zero. Because we now realize that the FRDM is inaccurate for some highly deformed shapes occurring in fission, because some effects are derived in terms of perturbations around a sphere, we only adjust its macroscopic parameters to ground-state masses.« less

  4. Nuclear ground-state masses and deformations: FRDM(2012)

    NASA Astrophysics Data System (ADS)

    Möller, P.; Sierk, A. J.; Ichikawa, T.; Sagawa, H.

    2016-05-01

    We tabulate the atomic mass excesses and binding energies, ground-state shell-plus-pairing corrections, ground-state microscopic corrections, and nuclear ground-state deformations of 9318 nuclei ranging from 16O to A = 339. The calculations are based on the finite-range droplet macroscopic and the folded-Yukawa single-particle microscopic nuclear-structure models, which are completely specified. Relative to our FRDM(1992) mass table in Möller et al. (1995), the results are obtained in the same model, but with considerably improved treatment of deformation and fewer of the approximations that were necessary earlier, due to limitations in computer power. The more accurate execution of the model and the more extensive and more accurate experimental mass data base now available allow us to determine one additional macroscopic-model parameter, the density-symmetry coefficient L, which was not varied in the previous calculation, but set to zero. Because we now realize that the FRDM is inaccurate for some highly deformed shapes occurring in fission, because some effects are derived in terms of perturbations around a sphere, we only adjust its macroscopic parameters to ground-state masses.

  5. The Ground State Energy of Heavy Atoms: The Leading Correction

    NASA Astrophysics Data System (ADS)

    Handrek, Michael; Siedentop, Heinz

    2015-10-01

    For heavy atoms (large atomic number Z) described by no-pair operators in the Furry picture, we find the ground state's leading energy correction. We compare the result with (semi-)empirical values and Schwinger's prediction showing more than qualitative agreement.

  6. Quantum Cohesion Oscillation of Electron Ground State in Low Temperature Laser Plasma

    NASA Technical Reports Server (NTRS)

    Zhao, Qingxun; Zhang, Ping; Dong, Lifang; Zhang, Kaixi

    1996-01-01

    The development of radically new technological and economically efficient methods for obtaining chemical products and for producing new materials with specific properties requires the study of physical and chemical processes proceeding at temperature of 10(exp 3) to 10(exp 4) K, temperature range of low temperature plasma. In our paper, by means of Wigner matrix of quantum statistical theory, a formula is derived for the energy of quantum coherent oscillation of electron ground state in laser plasma at low temperature. The collective behavior would be important in ion and ion-molecule reactions.

  7. Systematic theoretical study of non-nuclear electron density maxima in some diatomic molecules.

    PubMed

    Terrabuio, Luiz A; Teodoro, Tiago Q; Rachid, Marina G; Haiduke, Roberto L A

    2013-10-10

    First, exploratory calculations were performed to investigate the presence of non-nuclear maxima (NNMs) in ground-state electron densities of homonuclear diatomic molecules from hydrogen up to calcium at their equilibrium geometries. In a second stage, only for the cases in which these features were previously detected, a rigorous analysis was carried out by several combinations of theoretical methods and basis sets in order to ensure that they are not only calculation artifacts. Our best results support that Li2, B2, C2, and P2 are molecules that possess true NNMs. A NNM was found in values obtained from the largest basis sets for Na2, but it disappeared at the experimental geometry because optimized bond lengths are significantly inaccurate for this case (deviations of 0.10 Å). Two of these maxima are also observed in Si2 with CCSD and large basis sets, but they are no longer detected as core-valence correlation or multiconfigurational wave functions are taken into account. Therefore, the NNMs in Si2 can be considered unphysical features due to an incomplete treatment of electron correlation. Finally, we show that a NNM is encountered in LiNa, representing the first discovery of such electron density maxima in a heteronuclear diatomic system at its equilibrium geometry, to our knowledge. Some results for LiNa, found in variations in internuclear distances, suggest that molecular electric moments, such as dipole and quadrupole, are sensitive to the presence of NNMs.

  8. Terahertz spectroscopy of ground state HD18O

    NASA Astrophysics Data System (ADS)

    Yu, Shanshan; Pearson, John C.; Drouin, Brian J.; Miller, Charles E.; Kobayashi, Kaori; Matsushima, Fusakazu

    2016-10-01

    Terahertz absorption spectroscopy was employed to measure the ground state pure rotational transitions of the water isotopologue HD18O . A total of 105 pure rotational transitions were observed in the 0.5-5.0 THz region with ∼ 100 kHz accuracy for the first time. The observed positions were fit to experimental accuracy using the Euler series expansion of the asymmetric-top Hamiltonian together with the literature Microwave, Far-IR and IR data in the ground state and ν2 . The new measurements and predictions reported here support the analysis of astronomical observations by high-resolution spectroscopic telescopes such as SOFIA and ALMA where laboratory rest frequencies with uncertainties of 1 MHz or less are required for proper analysis of velocity resolved astrophysical data.

  9. Ground states of trapped spin-1 condensates in magnetic field

    SciTech Connect

    Matuszewski, Michal

    2010-11-15

    We consider a spin-1 Bose-Einstein condensate trapped in a harmonic potential under the influence of a homogeneous magnetic field. We investigate spatial and spin structure of the mean-field ground states under constraints on the number of atoms and the total magnetization. We show that the trapping potential can make the antiferromagnetic condensate separate into three distinct phases and ferromagnetic condensate into two distinct phases. In the ferromagnetic case, the magnetization is located in the center of the harmonic trap, while in the antiferromagnetic case magnetized phases appear in the outer regions. We describe how the transition from the Thomas-Fermi regime to the single-mode approximation regime with decreasing number of atoms results in the disappearance of the domains. We suggest that the ground states can be created in experiment by adiabatically changing the magnetic-field strength.

  10. Nuclear quadrupole moment of the {sup 99}Tc ground state

    SciTech Connect

    Errico, Leonardo; Darriba, German; Renteria, Mario; Tang Zhengning; Emmerich, Heike; Cottenier, Stefaan

    2008-05-15

    By combining first-principles calculations and existing nuclear magnetic resonance (NMR) experiments, we determine the quadrupole moment of the 9/2{sup +} ground state of {sup 99}Tc to be (-)0.14(3)b. This confirms the value of -0.129(20)b, which is currently believed to be the most reliable experimental determination, and disagrees with two earlier experimental values. We supply ab initio calculated electric-field gradients for Tc in YTc{sub 2} and ZrTc{sub 2}. If this calculated information would be combined with yet to be performed Tc-NMR experiments in these compounds, the error bar on the {sup 99}Tc ground state quadrupole moment could be further reduced.

  11. Simulation of the hydrogen ground state in stochastic electrodynamics

    NASA Astrophysics Data System (ADS)

    Nieuwenhuizen, Theo M.; Liska, Matthew T. P.

    2015-10-01

    Stochastic electrodynamics is a classical theory which assumes that the physical vacuum consists of classical stochastic fields with average energy \\frac{1}{2}{{\\hslash }}ω in each mode, i.e., the zero-point Planck spectrum. While this classical theory explains many quantum phenomena related to harmonic oscillator problems, hard results on nonlinear systems are still lacking. In this work the hydrogen ground state is studied by numerically solving the Abraham-Lorentz equation in the dipole approximation. First the stochastic Gaussian field is represented by a sum over Gaussian frequency components, next the dynamics is solved numerically using OpenCL. The approach improves on work by Cole and Zou 2003 by treating the full 3d problem and reaching longer simulation times. The results are compared with a conjecture for the ground state phase space density. Though short time results suggest a trend towards confirmation, in all attempted modellings the atom ionises at longer times.

  12. Kac-Moody symmetries of critical ground states

    NASA Astrophysics Data System (ADS)

    Kondev, Jané; Henley, Christopher L.

    1996-02-01

    The symmetries of critical ground states of two-dimensional lattice models are investigated. We show how mapping a critical ground state to a model of a rough interface can be used to identify the chiral symmetry algebra of the conformal field theory that describes its scaling limit. This is demonstrated in the case of the six-vertex model, the three-coloring model on the honeycomb lattice, and the four-coloring model on the square lattice. These models are critical and they are described in the continuum by conformal field theories whose symmetry algebras are the su(2) k=1 , su(3) k=1 , and the su(4) k=1 Kac-Moody algebra, respectively. Our approach is based on the Frenkel-Kac-Segal vertex operator construction of level-one Kac-Moody algebras.

  13. The valence-fluctuating ground state of plutonium

    PubMed Central

    Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan; Abernathy, Douglas L.; Lumsden, Mark D.; Lawrence, John M.; Thompson, Joe D.; Lander, Gerard H.; Mitchell, Jeremy N.; Richmond, Scott; Ramos, Mike; Trouw, Frans; Zhu, Jian-Xin; Haule, Kristjan; Kotliar, Gabriel; Bauer, Eric D.

    2015-01-01

    A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise because of the competition of localized and itinerant electronic degrees of freedom. Although the respective limits of well-localized or entirely itinerant ground states are well understood, the intermediate regime that controls the functional properties of complex materials continues to challenge theoretical understanding. We have used neutron spectroscopy to investigate plutonium, which is a prototypical material at the brink between bonding and nonbonding configurations. Our study reveals that the ground state of plutonium is governed by valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. Our results not only resolve the long-standing controversy between experiment and theory on plutonium’s magnetism but also suggest an improved understanding of the effects of such electronic dichotomy in complex materials. PMID:26601219

  14. Room temperature skyrmion ground state stabilized through interlayer exchange coupling

    SciTech Connect

    Chen, Gong Schmid, Andreas K.; Mascaraque, Arantzazu; N'Diaye, Alpha T.

    2015-06-15

    Possible magnetic skyrmion device applications motivate the search for structures that extend the stability of skyrmion spin textures to ambient temperature. Here, we demonstrate an experimental approach to stabilize a room temperature skyrmion ground state in chiral magnetic films via exchange coupling across non-magnetic spacer layers. Using spin polarized low-energy electron microscopy to measure all three Cartesian components of the magnetization vector, we image the spin textures in Fe/Ni films. We show how tuning the thickness of a copper spacer layer between chiral Fe/Ni films and perpendicularly magnetized Ni layers permits stabilization of a chiral stripe phase, a skyrmion phase, and a single domain phase. This strategy to stabilize skyrmion ground states can be extended to other magnetic thin film systems and may be useful for designing skyrmion based spintronics devices.

  15. Cluster expansion for ground states of local Hamiltonians

    NASA Astrophysics Data System (ADS)

    Bastianello, Alvise; Sotiriadis, Spyros

    2016-08-01

    A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.

  16. The valence-fluctuating ground state of plutonium

    SciTech Connect

    Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan; Abernathy, Douglas L.; Lumsden, Mark D.; Lawrence, John M.; Thompson, Joe D.; Lander, Gerard H.; Mitchell, Jeremy N.; Richmond, Scott; Ramos, Mike; Trouw, Frans; Zhu, Jian -Xin; Haule, Kristjan; Kotliar, Gabriel; Bauer, Eric D.

    2015-07-10

    A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise because of the competition of localized and itinerant electronic degrees of freedom. Although the respective limits of well-localized or entirely itinerant ground states are well understood, the intermediate regime that controls the functional properties of complex materials continues to challenge theoretical understanding. We have used neutron spectroscopy to investigate plutonium, which is a prototypical material at the brink between bonding and nonbonding configurations. In addition, our study reveals that the ground state of plutonium is governed by valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. Our results not only resolve the long-standing controversy between experiment and theory on plutonium’s magnetism but also suggest an improved understanding of the effects of such electronic dichotomy in complex materials.

  17. First evidence for a virtual 18B ground state

    NASA Astrophysics Data System (ADS)

    Spyrou, A.; Baumann, T.; Bazin, D.; Blanchon, G.; Bonaccorso, A.; Breitbach, E.; Brown, J.; Christian, G.; DeLine, A.; DeYoung, P. A.; Finck, J. E.; Frank, N.; Mosby, S.; Peters, W. A.; Russel, A.; Schiller, A.; Strongman, M. J.; Thoennessen, M.

    2010-01-01

    The decay of the neutron unbound ground state of 18B was studied for the first time through a single-proton knockout reaction from a 62 MeV/u 19C beam. The decay energy spectrum was reconstructed from coincidence measurements between the emitted neutron and the 17B fragment using the MoNA/Sweeper setup. An s-wave line shape was used to describe the experimental spectrum resulting in an upper limit for the scattering length of - 50 fm which corresponds to a decay energy <10 keV. Observing an s-wave decay of 18B provides an experimental verification that the ground state of 19C includes a large s-wave component. The presence of this s-wave component shows that s-d mixing is still present in 18B and that the s1 / 2 orbital has not moved significantly below the d5 / 2 orbital.

  18. Electronic and ground state properties of ThTe

    NASA Astrophysics Data System (ADS)

    Bhardwaj, Purvee; Singh, Sadhna

    2016-05-01

    The electronic properties of ThTe in cesium chloride (CsCl, B2) structure are investigated in the present paper. To study the ground state properties of thorium chalcogenide, the first principle calculations have been calculated. The bulk properties, including lattice constant, bulk modulus and its pressure derivative are obtained. The calculated equilibrium structural parameters are in good agreement with the available experimental and theoretical results.

  19. Improvement in a phenomenological formula for ground state binding energies

    NASA Astrophysics Data System (ADS)

    Gangopadhyay, G.

    2016-07-01

    The phenomenological formula for ground state binding energy derived earlier [G. Gangopadhyay, Int. J. Mod. Phys. E 20 (2011) 179] has been modified. The parameters have been obtained by fitting the latest available tabulation of experimental values. The major modifications include a new term for pairing and introduction of a new neutron magic number at N = 160. The new formula reduced the root mean square deviation to 363keV, a substantial improvement over the previous version of the formula.

  20. Attractive Correlated Electron-Pair Ground State of Resonant Bosons

    NASA Astrophysics Data System (ADS)

    Chakraverty, B. K.

    We consider a strictly one-band Hamiltonian of electrons with attractive interaction between them. We show that in the interesting intermediate density regime, where V ≤ ɛF, the system admits a mixed state of free fermions and dynamic correlated pairs or resonant bosons. The inevitable coupling between the two sub-system produces a superconducting ground state. This should be called Schafroth Condensation.

  1. Ground-state energy and relativistic corrections for positronium hydride

    SciTech Connect

    Bubin, Sergiy; Varga, Kalman

    2011-07-15

    Variational calculations of the ground state of positronium hydride (HPs) are reported, including various expectation values, electron-positron annihilation rates, and leading relativistic corrections to the total and dissociation energies. The calculations have been performed using a basis set of 4000 thoroughly optimized explicitly correlated Gaussian basis functions. The relative accuracy of the variational energy upper bound is estimated to be of the order of 2x10{sup -10}, which is a significant improvement over previous nonrelativistic results.

  2. Measured atomic ground-state polarizabilities of 35 metallic elements

    NASA Astrophysics Data System (ADS)

    Ma, Lei; Indergaard, John; Zhang, Baiqian; Larkin, Ilia; Moro, Ramiro; de Heer, Walt A.

    2015-01-01

    Advanced pulsed cryogenic molecular-beam electric deflection methods involving position-sensitive mass spectrometry and 7.87-eV ionizing radiation were used to measure the polarizabilities of more than half of the metallic elements in the Periodic Table. Concurrent Stern-Gerlach deflection measurements verified the ground-state condition of the measured atoms. Comparison with state-of-the-art calculations exposes significant systematic and isolated discrepancies throughout the Periodic Table.

  3. Alternative ground states enable pathway switching in biological electron transfer

    DOE PAGESBeta

    Abriata, Luciano A.; Alvarez-Paggi, Damian; Ledesma, Gabirela N.; Blackburn, Ninian J.; Vila, Alejandro J.; Murgida, Daniel H.

    2012-10-10

    Electron transfer is the simplest chemical reaction and constitutes the basis of a large variety of biological processes, such as photosynthesis and cellular respiration. Nature has evolved specific proteins and cofactors for these functions. The mechanisms optimizing biological electron transfer have been matter of intense debate, such as the role of the protein milieu between donor and acceptor sites. Here we propose a mechanism regulating long-range electron transfer in proteins. Specifically, we report a spectroscopic, electrochemical, and theoretical study on WT and single-mutant CuA redox centers from Thermus thermophilus, which shows that thermal fluctuations may populate two alternative ground-state electronicmore » wave functions optimized for electron entry and exit, respectively, through two different and nearly perpendicular pathways. In conclusion, these findings suggest a unique role for alternative or “invisible” electronic ground states in directional electron transfer. Moreover, it is shown that this energy gap and, therefore, the equilibrium between ground states can be fine-tuned by minor perturbations, suggesting alternative ways through which protein–protein interactions and membrane potential may optimize and regulate electron–proton energy transduction.« less

  4. New Measurement of the 5H Ground State

    NASA Astrophysics Data System (ADS)

    McNeel, Daniel G.; Wuosmaa, A. H.; Bedoor, S.; Newton, A. S.; Brown, K. W.; Charity, R. J.; Sobotka, L. G.; Buhro, W. W.; Chajecki, Z.; Lynch, W. G.; Manfredi, J.; Showalter, R. H.; Tsang, M. B.; Winklebauer, J. R.; Marley, S. T.; Shetty, D. V.

    2015-10-01

    We have studied the ground state of 5H using the 6He(d,3He)5H reaction in inverse kinematics. Existing data for 5H are in conflict with each other and with many theoretical predictions. This measurement provides a clear evidence for the 5H ground state, and the previously unreported 6He(d,t)5Heg.s. reaction is also observed. A 6He beam at 55 MeV/A produced at the National Superconducting Cyclotron Laboratory at Michigan State University bombarded a 1.9 mg/cm2 (CD2)n target. The reaction products were detected with HiRA (the High Resolution Array). The 3He and 3H particles from the 6He(d,3He/3H)5H/5He reactions were detected in coincidence with the decay products of the unstable 5H and 5He nuclei, providing signatures for the transitions of interest. The properties of the 5He ground state provide information about the calibration and response of the apparatus. Details of the measurement, and a comparison of the data with earlier results and theoretical calculations, will be presented. Work supported by the U.S. Department of Energy under Contracts DE-FG02-04ER41320 and DE-FG02-87ER40316, and the U. S. National Science Foundation under Grant Numbers PHY-1068217 and PHY-1068192.

  5. Periodic Striped Ground States in Ising Models with Competing Interactions

    NASA Astrophysics Data System (ADS)

    Giuliani, Alessandro; Seiringer, Robert

    2016-11-01

    We consider Ising models in two and three dimensions, with short range ferromagnetic and long range, power-law decaying, antiferromagnetic interactions. We let J be the ratio between the strength of the ferromagnetic to antiferromagnetic interactions. The competition between these two kinds of interactions induces the system to form domains of minus spins in a background of plus spins, or vice versa. If the decay exponent p of the long range interaction is larger than d + 1, with d the space dimension, this happens for all values of J smaller than a critical value J c ( p), beyond which the ground state is homogeneous. In this paper, we give a characterization of the infinite volume ground states of the system, for p > 2 d and J in a left neighborhood of J c ( p). In particular, we prove that the quasi-one-dimensional states consisting of infinite stripes ( d = 2) or slabs ( d = 3), all of the same optimal width and orientation, and alternating magnetization, are infinite volume ground states. Our proof is based on localization bounds combined with reflection positivity.

  6. Mixed configuration ground state in iron(II) phthalocyanine

    NASA Astrophysics Data System (ADS)

    Fernández-Rodríguez, Javier; Toby, Brian; van Veenendaal, Michel

    2015-06-01

    We calculate the angular dependence of the x-ray linear and circular dichroism at the L2 ,3 edges of α -Fe(II) Phthalocyanine (FePc) thin films using a ligand-field model with full configuration interaction. We find the best agreement with the experimental spectra for a mixed ground state of 3Eg(a1g 2eg3b2g 1) and 3B2 g(a1g 1eg4b2g 1) with the two configurations coupled by the spin-orbit interaction. The 3Eg(b ) and 3B2 g states have easy-axis and easy-plane anisotropies, respectively. Our model accounts for an easy-plane magnetic anisotropy and the measured magnitudes of the in-plane orbital and spin moments. The proximity in energy of the two configurations allows a switching of the magnetic anisotropy from easy plane to easy axis with a small change in the crystal field, as recently observed for FePc adsorbed on an oxidized Cu surface. We also discuss the possibility of a quintet ground state (5A1 g is 250 meV above the ground state) with planar anisotropy by manipulation of the Fe-C bond length by depositing the complex on a substrate that is subjected to a mechanical strain.

  7. Alternative ground states enable pathway switching in biological electron transfer

    PubMed Central

    Abriata, Luciano A.; Álvarez-Paggi, Damián; Ledesma, Gabriela N.; Blackburn, Ninian J.; Vila, Alejandro J.; Murgida, Daniel H.

    2012-01-01

    Electron transfer is the simplest chemical reaction and constitutes the basis of a large variety of biological processes, such as photosynthesis and cellular respiration. Nature has evolved specific proteins and cofactors for these functions. The mechanisms optimizing biological electron transfer have been matter of intense debate, such as the role of the protein milieu between donor and acceptor sites. Here we propose a mechanism regulating long-range electron transfer in proteins. Specifically, we report a spectroscopic, electrochemical, and theoretical study on WT and single-mutant CuA redox centers from Thermus thermophilus, which shows that thermal fluctuations may populate two alternative ground-state electronic wave functions optimized for electron entry and exit, respectively, through two different and nearly perpendicular pathways. These findings suggest a unique role for alternative or “invisible” electronic ground states in directional electron transfer. Moreover, it is shown that this energy gap and, therefore, the equilibrium between ground states can be fine-tuned by minor perturbations, suggesting alternative ways through which protein–protein interactions and membrane potential may optimize and regulate electron–proton energy transduction. PMID:23054836

  8. Periodic Striped Ground States in Ising Models with Competing Interactions

    NASA Astrophysics Data System (ADS)

    Giuliani, Alessandro; Seiringer, Robert

    2016-06-01

    We consider Ising models in two and three dimensions, with short range ferromagnetic and long range, power-law decaying, antiferromagnetic interactions. We let J be the ratio between the strength of the ferromagnetic to antiferromagnetic interactions. The competition between these two kinds of interactions induces the system to form domains of minus spins in a background of plus spins, or vice versa. If the decay exponent p of the long range interaction is larger than d + 1, with d the space dimension, this happens for all values of J smaller than a critical value J c (p), beyond which the ground state is homogeneous. In this paper, we give a characterization of the infinite volume ground states of the system, for p > 2d and J in a left neighborhood of J c (p). In particular, we prove that the quasi-one-dimensional states consisting of infinite stripes (d = 2) or slabs (d = 3), all of the same optimal width and orientation, and alternating magnetization, are infinite volume ground states. Our proof is based on localization bounds combined with reflection positivity.

  9. Ground State Geometries of Polyacetylene Chains from Many-Particle Quantum Mechanics.

    PubMed

    Barborini, Matteo; Guidoni, Leonardo

    2015-09-01

    Due to the crucial role played by electron correlation, the accurate determination of ground state geometries of π-conjugated molecules is still a challenge for many quantum chemistry methods. Because of the high parallelism of the algorithms and their explicit treatment of electron correlation effects, Quantum Monte Carlo calculations can offer an accurate and reliable description of the electronic states and of the geometries of such systems, competing with traditional quantum chemistry approaches. Here, we report the structural properties of polyacetylene chains H-(C₂H₂)(N)-H up to N = 12 acetylene units, by means of Variational Monte Carlo (VMC) calculations based on the multi-determinant Jastrow Antisymmetrized Geminal Power (JAGP) wave function. This compact ansatz can provide for such systems an accurate description of the dynamical electronic correlation as recently detailed for the 1,3-butadiene molecule [J. Chem. Theory Comput. 2015 11 (2), 508-517]. The calculated Bond Length Alternation (BLA), namely the difference between the single and double carbon bonds, extrapolates, for N → ∞, to a value of 0.0910(7) Å, compatible with the experimental data. An accurate analysis was able to distinguish between the influence of the multi-determinantal AGP expansion and of the Jastrow factor on the geometrical properties of the fragments. Our size-extensive and self-interaction-free results provide new and accurate ab initio references for the structures of the ground state of polyenes.

  10. Rationalization of the solvation effects on the AtO+ ground-state change.

    PubMed

    Ayed, Tahra; Réal, Florent; Montavon, Gilles; Galland, Nicolas

    2013-09-12

    (211)At radionuclide is of considerable interest as a radiotherapeutic agent for targeted alpha therapy in nuclear medicine, but major obstacles remain because the basic chemistry of astatine (At) is not well understood. The AtO(+) cationic form might be currently used for (211)At-labeling protocols in aqueous solution and has proved to readily react with inorganic/organic ligands. But AtO(+) reactivity must be hindered at first glance by spin restriction quantum rules: the ground state of the free cation has a dominant triplet character. Investigating AtO(+) clustered with an increasing number of water molecules and using various flavors of relativistic quantum methods, we found that AtO(+) adopts in solution a Kramers restricted closed-shell configuration resembling a scalar-relativistic singlet. The ground-state change was traced back to strong interactions, namely, attractive electrostatic interactions and charge transfer, with water molecules of the first solvation shell that lift up the degeneracy of the frontier π* molecular orbitals (MOs). This peculiarity brings an alternative explanation to the highly variable reproducibility reported for some astatine reactions: depending on the production protocols (with distillation in gas-phase or "wet chemistry" extraction), (211)At may or may not readily react. PMID:23944251

  11. Optical cooling of AlH+ to the rotational ground state

    NASA Astrophysics Data System (ADS)

    Lien, Chien-Yu; Seck, Christopher; Odom, Brian

    2014-05-01

    We demonstrate cooling of the rotational degree of freedom of trapped diatomic molecular ions to the rotational ground state. The molecule of interested, AlH+, is co-trapped and sympathetically cooled with Ba+ to milliKelvin temperatures in its translational degree of freedom. The nearly diagonal Franck-Condon-Factors between the electronic X and A states of AlH+ create semi-closed cycling transitions between the vibrational ground states of X and A states. A spectrally filtered femtosecond laser is used to optically pump the population to the two lowest rotational levels, with opposite parities, in as fast as 100 μs via driving the A-X transition. In addition, a cooling scheme relying on vibrational relaxation brings the population to the N = 0 positive-parity level in as fast as 100 ms. The population distribution among the rotational levels is detected by resonance-enhanced multiphoton dissociation (REMPD) and time-of-flight mass-spectrometry (TOFMS). Although the current two-photon state readout scheme is destructive, a scheme of single-molecule fluorescence detection is also considered.

  12. Ground State Geometries of Polyacetylene Chains from Many-Particle Quantum Mechanics

    PubMed Central

    2015-01-01

    Due to the crucial role played by electron correlation, the accurate determination of ground state geometries of π-conjugated molecules is still a challenge for many quantum chemistry methods. Because of the high parallelism of the algorithms and their explicit treatment of electron correlation effects, Quantum Monte Carlo calculations can offer an accurate and reliable description of the electronic states and of the geometries of such systems, competing with traditional quantum chemistry approaches. Here, we report the structural properties of polyacetylene chains H–(C2H2)N–H up to N = 12 acetylene units, by means of Variational Monte Carlo (VMC) calculations based on the multi-determinant Jastrow Antisymmetrized Geminal Power (JAGP) wave function. This compact ansatz can provide for such systems an accurate description of the dynamical electronic correlation as recently detailed for the 1,3-butadiene molecule [J. Chem. Theory Comput. 2015 11 (2), 508–517]. The calculated Bond Length Alternation (BLA), namely the difference between the single and double carbon bonds, extrapolates, for N → ∞, to a value of 0.0910(7) Å, compatible with the experimental data. An accurate analysis was able to distinguish between the influence of the multi-determinantal AGP expansion and of the Jastrow factor on the geometrical properties of the fragments. Our size-extensive and self-interaction-free results provide new and accurate ab initio references for the structures of the ground state of polyenes. PMID:26405437

  13. Short- and long-range binding of Be with Mg in the X1Σ+ ground state and in the A1Π excited state

    NASA Astrophysics Data System (ADS)

    Kerkines, Ioannis S. K.; Nicolaides, Cleanthes A.

    2012-09-01

    We present results of configuration-interaction (CI) computations of wavefunctions and of properties of the first two singlet states, X1Σ+ and A1Π, of the, as yet unobserved, BeMg polar molecule, for internuclear distances in the range [2.5-1000] Å. The X1Σ+ state is very weakly bound, (De = 469.4 cm-1 at Re = 3.241 Å), whereas the A1Π state, which correlates with the excited dissociation channel [Mg KL3s3p1Po + Be 1s22s2 1S], is bound rather strongly (De = 19 394 cm-1 (55.5 kcal/mol) at Re = 2.385 Å). The X1Σ+ state supports 12 vibrational levels, for which vibrationally averaged dipole moments, ⟨μ⟩υ, were obtained, while 71 vibrational levels were found for A1Π. For the level (X1Σ+), ⟨μ⟩0 = 0.213 D. The υ″ = 7 and 8 X1Σ+ vibrational levels are found to have the highest probability to be reached via emission from the lowest lying vibrational levels of A1Π. The work had a dual outcome: First, it explored consequences of different choices of the state-specific reference "Fermi-sea" space ("active" space), which is required for the construction and execution of the multiconfigurational "complete active space self-consistent field" calculations and the subsequent multi-reference CI calculations. In this context, comparisons with results on the weakly bound ground states of the homonuclear Be2 and Mg2 molecules were made. Second, it produced reliable data for the short- as well as the long-range parts of the potential energy curve (PEC). Such information is relevant to analyses concerning cold and ultra-cold Physics and Chemistry. For example, accurate fits to the X1Σ+ PEC, which was computed to nano-Hartree accuracy, with account for basis-set-superposition error, produced the C6 and C8 dispersion coefficients as 364.3 ± 1.1 a.u. and 28 000 ± 500 a.u., respectively. The result for C6 is in excellent agreement with that of Derevianko et al. [At. Data Nucl. Data Tables 96, 323 (2010), 10.1016/j.adt.2009.12.002], (364 ± 4 a.u.), that was

  14. Long-range dispersion interactions. III: Method for two homonuclear atoms

    SciTech Connect

    Mitroy, J.; Zhang, J.-Y.

    2007-12-15

    A procedure for systematically evaluating the long-range dispersion interaction between two homonuclear atoms in arbitrary LS coupled states is outlined. The method is then used to generate dispersion coefficients for a number of the low-lying states of the Na and Mg dimers.

  15. An accurate equation of state for fluids of linear homonuclear fused hard spheres

    NASA Astrophysics Data System (ADS)

    Maeso, M. J.; Solana, J. R.

    1994-12-01

    A model relating the equation of state of linear homonuclear fused hard sphere fluids to the equation of state of the hard sphere fluid is derived from the pressure equation. The equation of state reproduces simulation data practically within their accuracy for diatomic and linear triatomic hard molecular fluids.

  16. Ground state of a resonantly interacting Bose gas

    SciTech Connect

    Diederix, J. M.; Heijst, T. C. F. van; Stoof, H. T. C.

    2011-09-15

    We show that a two-channel mean-field theory for a Bose gas near a Feshbach resonance allows for an analytic computation of the chemical potential, and therefore the universal constant {beta}, at unitarity. To improve on this mean-field theory, which physically neglects condensate depletion, we study a variational Jastrow ansatz for the ground-state wave function and use the hypernetted-chain approximation to minimize the energy for all positive values of the scattering length. We also show that other important physical quantities such as Tan's contact and the condensate fraction can be directly obtained from this approach.

  17. All-optical reconstruction of atomic ground-state population

    NASA Astrophysics Data System (ADS)

    London, P.; Firstenberg, O.; Shuker, M.; Ron, A.

    2010-04-01

    The population distribution within the ground state of an atomic ensemble is of great significance in a variety of quantum-optics processes. We present a method to reconstruct the detailed population distribution from a set of absorption measurements with various frequencies and polarizations, by utilizing the differences between the dipole matrix elements of the probed transitions. The technique is experimentally implemented on a thermal rubidium vapor, demonstrating a population-based analysis in two optical-pumping examples. The results are used to verify and calibrate an elaborated numerical model, and the limitations of the reconstruction scheme, which result from the symmetry properties of the dipole matrix elements, are discussed.

  18. The ground state of the Frenkel-Kontorova model

    NASA Astrophysics Data System (ADS)

    Babushkin, A. Yu.; Abkaryan, A. K.; Dobronets, B. S.; Krasikov, V. S.; Filonov, A. N.

    2016-09-01

    The continual approximation of the ground state of the discrete Frenkel-Kontorova model is tested using a symmetric algorithm of numerical simulation. A "kaleidoscope effect" is found, which means that the curves representing the dependences of the relative extension of an N-atom chain vary periodically with increasing N. Stairs of structural transitions for N ≫ 1 are analyzed by the channel selection method with the approximation N = ∞. Images of commensurable and incommensurable structures are constructed. The commensurable-incommensurable phase transitions are stepwise.

  19. Unparticle contribution to the hydrogen atom ground state energy

    NASA Astrophysics Data System (ADS)

    Wondrak, Michael F.; Nicolini, Piero; Bleicher, Marcus

    2016-08-01

    In the present work we study the effect of unparticle modified static potentials on the energy levels of the hydrogen atom. By using Rayleigh-Schrödinger perturbation theory, we obtain the energy shift of the ground state and compare it with experimental data. Bounds on the unparticle energy scale ΛU as a function of the scaling dimension dU and the coupling constant λ are derived. We show that there exists a parameter region where bounds on ΛU are stringent, signaling that unparticles could be tested in atomic physics experiments.

  20. Ground state solutions for non-autonomous fractional Choquard equations

    NASA Astrophysics Data System (ADS)

    Chen, Yan-Hong; Liu, Chungen

    2016-06-01

    We consider the following nonlinear fractional Choquard equation, {(‑Δ)su+u=(1+a(x))(Iα ∗ (|u| p))|u| p‑2uin RN,u(x)→0as |x|→∞, here s\\in (0,1) , α \\in (0,N) , p\\in ≤ft[2,∞ \\right) and \\frac{N-2s}{N+α}<\\frac{1}{p}<\\frac{N}{N+α} . Assume {{\\lim}|x|\\to ∞}a(x)=0 and satisfying suitable assumptions but not requiring any symmetry property on a(x), we prove the existence of ground state solutions for (0.1).

  1. Two-electron photoionization of ground-state lithium

    SciTech Connect

    Kheifets, A. S.; Fursa, D. V.; Bray, I.

    2009-12-15

    We apply the convergent close-coupling (CCC) formalism to single-photon two-electron ionization of the lithium atom in its ground state. We treat this reaction as single-electron photon absorption followed by inelastic scattering of the photoelectron on a heliumlike Li{sup +} ion. The latter scattering process can be described accurately within the CCC formalism. We obtain integrated cross sections of single photoionization leading to the ground and various excited states of the Li{sup +} ion as well as double photoionization extending continuously from the threshold to the asymptotic limit of infinite photon energy. Comparison with available experimental and theoretical data validates the CCC model.

  2. First Observation of Ground State Dineutron Decay: Be16

    NASA Astrophysics Data System (ADS)

    Spyrou, A.; Kohley, Z.; Baumann, T.; Bazin, D.; Brown, B. A.; Christian, G.; Deyoung, P. A.; Finck, J. E.; Frank, N.; Lunderberg, E.; Mosby, S.; Peters, W. A.; Schiller, A.; Smith, J. K.; Snyder, J.; Strongman, M. J.; Thoennessen, M.; Volya, A.

    2012-03-01

    We report on the first observation of dineutron emission in the decay of Be16. A single-proton knockout reaction from a 53MeV/u B17 beam was used to populate the ground state of Be16. Be16 is bound with respect to the emission of one neutron and unbound to two-neutron emission. The dineutron character of the decay is evidenced by a small emission angle between the two neutrons. The two-neutron separation energy of Be16 was measured to be 1.35(10) MeV, in good agreement with shell model calculations, using standard interactions for this mass region.

  3. Evidence for the Ground-State Resonance of O26

    NASA Astrophysics Data System (ADS)

    Lunderberg, E.; DeYoung, P. A.; Kohley, Z.; Attanayake, H.; Baumann, T.; Bazin, D.; Christian, G.; Divaratne, D.; Grimes, S. M.; Haagsma, A.; Finck, J. E.; Frank, N.; Luther, B.; Mosby, S.; Nagi, T.; Peaslee, G. F.; Schiller, A.; Snyder, J.; Spyrou, A.; Strongman, M. J.; Thoennessen, M.

    2012-04-01

    Evidence for the ground state of the neutron-unbound nucleus O26 was observed for the first time in the single proton-knockout reaction from a 82MeV/u F27 beam. Neutrons were measured in coincidence with O24 fragments. O26 was determined to be unbound by 150-150+50keV from the observation of low-energy neutrons. This result agrees with recent shell-model calculations based on microscopic two- and three-nucleon forces.

  4. Ground state solutions for non-autonomous fractional Choquard equations

    NASA Astrophysics Data System (ADS)

    Chen, Yan-Hong; Liu, Chungen

    2016-06-01

    We consider the following nonlinear fractional Choquard equation, {(-Δ)su+u=(1+a(x))(Iα ∗ (|u| p))|u| p-2uin RN,u(x)→0as |x|→∞, here s\\in (0,1) , α \\in (0,N) , p\\in ≤ft[2,∞ \\right) and \\frac{N-2s}{N+α}<\\frac{1}{p}<\\frac{N}{N+α} . Assume {{\\lim}|x|\\to ∞}a(x)=0 and satisfying suitable assumptions but not requiring any symmetry property on a(x), we prove the existence of ground state solutions for (0.1).

  5. Structure of best possible strategies for finding ground states

    NASA Astrophysics Data System (ADS)

    Hoffmann, Karl Heinz; Franz, Astrid; Salamon, Peter

    2002-10-01

    Finding the ground state of a system with a complex energy landscape is important for many physical problems including protein folding, spin glasses, chemical clusters, and neural networks. Such problems are usually solved by heuristic search methods whose efficacy is judged by empirical performance on selected examples. We present a proof that for a wide range of objective functions threshold accepting is the best possible strategy within a large class of algorithms that simulate random walks on the landscape. In particular, it can perform better than simulated annealing, Tsallis and Glauber statistics.

  6. Microwave Spectroscopy of Trans-Ethyl Methyl Ether in the Ground State

    NASA Astrophysics Data System (ADS)

    Kobayashi, Kaori; Sakai, Yusuke; Tsunekawa, Shozo; Miyamoto, Taihei; Fujitake, Masaharu; Ohashi, Nobukimi

    2013-06-01

    The trans-ethyl methyl ether molecule (CH_3CH_2OCH_3) has two inequivalent methyl group internal rotors which corresponds to the two vibrational motions, ν_{28} and ν_{29}. Due to these internal rotations, a rotational transition could be split into maximum five components. The skeletal torsion (ν_{30}) is another low-lying state (ν_{30}) that interacts with the ν_{28} and ν_{29} modes. The microwave spectra of the trans-ethyl methyl ether molecule in the ν_{28} = 1, ν_{29} = 1, and ν_{30} = 1, 2 and 3 have been extensively studied by using Hougen's tunneling matrix formalism. The microwave spectroscopy in the ground state was studied by several groups. The splitting due to the ν_{28} mode (C-CH_3 internal rotation) is small in the ground state and was not fully resolved in most of the previous studied rotational transitions. In this paper, we report the results of the pulsed nozzle-jet Fourier transform microwave spectroscopy so as to measure the fully resolved spectra. The submillmeter wave spectroscopy was also carried out. Our analysis including the previously reported transitions would be useful for astronomical observations. K. Kobayashi, T. Matsui, N. Mori, S. Tsunekawa, and N. Ohashi J. Mol. Spectrosc. {269}, 242 2011. K. Kobayashi, T. Matsui, S. Tsunekawa, and N. Ohashi J. Mol. Spectrosc. {255}, 164 2009. K. Kobayashi, T. Matsui, N. Mori, S. Tsunekawa, and N. Ohashi J. Mol. Spectrosc.{251}, 301 2008. K. Kobayashi, K. Murata, S. Tsunekawa, and N. Ohashi Int. Symposium on Mol. Spectrosc., 65th Meeting TH15 2010.} M. Hayashi, and K. Kuwada J. Mol. Structure {28}, 147 1975. M. Hayashi, and M. Adachi J. Mol. Structure {78}, 53 1982. S. Tsunekawa, Y. Kinai, Y. Kondo, H. Odashima, and K. Takagi Molecules {8}, 103 2003. U. Fuchs, G. Winnewisser, P. Groner, F. C. De Lucia, and E. Herbst Astrophys. J. Suppl. {144}, 277 2003.

  7. Theoretical and Experimental Photoelectron Spectroscopy Characterization of the Ground State of Thymine Cation.

    PubMed

    Majdi, Youssef; Hochlaf, Majdi; Pan, Yi; Lau, Kai-Chung; Poisson, Lionel; Garcia, Gustavo A; Nahon, Laurent; Al-Mogren, Muneerah Mogren; Schwell, Martin

    2015-06-11

    We report on the vibronic structure of the ground state X̃(2)A″ of the thymine cation, which has been measured using a threshold photoelectron photoion coincidence technique and vacuum ultraviolet synchrotron radiation. The threshold photoelectron spectrum, recorded over ∼0.7 eV above the ionization potential (i.e., covering the whole ground state of the cation) shows rich vibrational structure that has been assigned with the help of calculated anharmonic modes of the ground electronic cation state at the PBE0/aug-cc-pVDZ level of theory. The adiabatic ionization energy has been experimentally determined as AIE = 8.913 ± 0.005 eV, in very good agreement with previous high resolution results. The corresponding theoretical value of AIE = 8.917 eV has been calculated in this work with the explicitly correlated method/basis set (R)CCSD(T)-F12/cc-pVTZ-F12, which validates the theoretical approach and benchmarks its accuracy for future studies of medium-sized biological molecules.

  8. The valence-fluctuating ground state of plutonium

    DOE PAGESBeta

    Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan; Abernathy, Douglas L.; Lumsden, Mark D.; Lawrence, John M.; Thompson, Joe D.; Lander, Gerard H.; Mitchell, Jeremy N.; Richmond, Scott; et al

    2015-07-10

    A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise because of the competition of localized and itinerant electronic degrees of freedom. Although the respective limits of well-localized or entirely itinerant ground states are well understood, the intermediate regime that controls the functional properties of complex materials continues to challenge theoretical understanding. We have used neutron spectroscopy to investigate plutonium, which is a prototypical material at the brink between bonding and nonbonding configurations. In addition, our study reveals that the ground state of plutonium is governed bymore » valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. Our results not only resolve the long-standing controversy between experiment and theory on plutonium’s magnetism but also suggest an improved understanding of the effects of such electronic dichotomy in complex materials.« less

  9. Ground state energies from converging and diverging power series expansions

    NASA Astrophysics Data System (ADS)

    Lisowski, C.; Norris, S.; Pelphrey, R.; Stefanovich, E.; Su, Q.; Grobe, R.

    2016-10-01

    It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh-Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the ground state's spatial extension is comparable to L. Once the binding strength is so strong that the ground state's extension is less than L, the power expansion becomes divergent, consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.

  10. Spatial competition of the ground states in 1111 iron pnictides

    NASA Astrophysics Data System (ADS)

    Lang, G.; Veyrat, L.; Gräfe, U.; Hammerath, F.; Paar, D.; Behr, G.; Wurmehl, S.; Grafe, H.-J.

    2016-07-01

    Using nuclear quadrupole resonance, the phase diagram of 1111 R FeAsO1 -xFx (R =La , Ce, Sm) iron pnictides is constructed as a function of the local charge distribution in the paramagnetic state, which features low-doping-like (LD-like) and high-doping-like (HD-like) regions. Compounds based on magnetic rare earths (Ce, Sm) display a unified behavior, and comparison with La-based compounds reveals the detrimental role of static iron 3 d magnetism on superconductivity, as well as a qualitatively different evolution of the latter at high doping. It is found that the LD-like regions fully account for the orthorhombicity of the system, and are thus the origin of any static iron magnetism. Orthorhombicity and static magnetism are not hindered by superconductivity but limited by dilution effects, in agreement with two-dimensional (2D) (respectively three-dimensional) nearest-neighbor square lattice site percolation when the rare earth is nonmagnetic (respectively magnetic). The LD-like regions are not intrinsically supportive of superconductivity, contrary to the HD-like regions, as evidenced by the well-defined Uemura relation between the superconducting transition temperature and the superfluid density when accounting for the proximity effect. This leads us to propose a complete description of the interplay of ground states in 1111 pnictides, where nanoscopic regions compete to establish the ground state through suppression of superconductivity by static magnetism, and extension of superconductivity by proximity effect.

  11. Magnetic ground state of semiconducting transition-metal trichalcogenide monolayers

    SciTech Connect

    Sivadas, Nikhil; Daniels, Matthew W.; Swendsen, Robert H.; Okamoto, Satoshi; Xiao, Di

    2015-06-16

    Layered transition-metal trichalcogenides with the chemical formula ABX3 have attracted recent interest as potential candidates for two-dimensional magnets. Using first-principles calculations within density functional theory, we investigate the magnetic ground states of monolayers of Mn- and Cr-based semiconducting trichalcogenides.We show that the second and third nearest-neighbor exchange interactions (J2 and J3) between magnetic ions, which have been largely overlooked in previous theoretical studies, are crucial in determining the magnetic ground state. Specifically, we find that monolayer CrSiTe3 is an antiferromagnet with a zigzag spin texture due to significant contribution from J3, whereas CrGeTe3 is a ferromagnet with a Curie temperature of 106 K. Monolayers of Mn compounds (MnPS3 and MnPSe3) always show antiferromagnetic N eel order. We identify the physical origin of various exchange interactions, and demonstrate that strain can be an effective knob for tuning the magnetic properties. Possible magnetic ordering in the bulk is also discussed. In conclusion, our study suggests that ABX3 can be a promising platform to explore two-dimensional magnetic phenomena.

  12. Ground-state Electronic Structure of Actinide Monocarbides and Mononitrides

    SciTech Connect

    Petit, Leon; Svane, Axel; Szotek, Zdzislawa; Temmerman, Walter M; Stocks, George Malcolm

    2009-01-01

    The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U,Np,Pu,Am,Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually increasing degree of f electron localization from U to Cm, with the tendency toward localization being slightly stronger in the (more ionic) nitrides compared to the (more covalent) carbides. The itinerant band picture is found to be adequate for UC and acceptable for UN, while a more complex manifold of competing localized and delocalized f-electron configurations underlies the ground states of NpC, PuC, AmC, NpN, and PuN. The fully localized 5f-electron configuration is realized in CmC (f{sup 7}), CmN (f{sup 7}), and AmN (f{sup 6}). The observed sudden increase in lattice parameter from PuN to AmN is found to be related to the localization transition. The calculated valence electron densities of states are in good agreement with photoemission data.

  13. Magnetic ground state of semiconducting transition-metal trichalcogenide monolayers

    DOE PAGESBeta

    Sivadas, Nikhil; Daniels, Matthew W.; Swendsen, Robert H.; Okamoto, Satoshi; Xiao, Di

    2015-06-16

    Layered transition-metal trichalcogenides with the chemical formula ABX3 have attracted recent interest as potential candidates for two-dimensional magnets. Using first-principles calculations within density functional theory, we investigate the magnetic ground states of monolayers of Mn- and Cr-based semiconducting trichalcogenides.We show that the second and third nearest-neighbor exchange interactions (J2 and J3) between magnetic ions, which have been largely overlooked in previous theoretical studies, are crucial in determining the magnetic ground state. Specifically, we find that monolayer CrSiTe3 is an antiferromagnet with a zigzag spin texture due to significant contribution from J3, whereas CrGeTe3 is a ferromagnet with a Curie temperaturemore » of 106 K. Monolayers of Mn compounds (MnPS3 and MnPSe3) always show antiferromagnetic N eel order. We identify the physical origin of various exchange interactions, and demonstrate that strain can be an effective knob for tuning the magnetic properties. Possible magnetic ordering in the bulk is also discussed. In conclusion, our study suggests that ABX3 can be a promising platform to explore two-dimensional magnetic phenomena.« less

  14. Au42: a possible ground-state noble metallic nanotube.

    PubMed

    Wang, Jing; Ning, Hua; Ma, Qing-Min; Liu, Ying; Li, You-Cheng

    2008-10-01

    A large hollow tubelike Au(42) is predicted as a new ground-state configuration based on the scalar relativistic density functional theory. The shape of this new Au(42) cluster is similar to a (5,5) single-wall gold nanotube, the two ends of which are capped by half of a fullerenelike Au(32). In the same way, a series of Au(n) (n = 37, 42, 47, 52, 57, 62, 67, 72, ..., Delta n = 5) tubelike structures has been constructed. The highest occupied molecular orbital-lowest unoccupied molecular orbital gaps suggested a significant semiconductor-conductor alternation in n is an element of [32,47]. Similar to the predictions and speculation of Daedalus [D. E. H. Jones, New Sci. 32, 245 (1966); E. Osawa, Superaromaticity (Kagaku, Kyoto, 1970), Vol. 25, pp. 854-863; Z. Yoshida and E. Osawa, Aromaticity Chemical Monograph (Kagaku Dojin, Kyoto, Japan, 1971), Vol. 22, pp. 174-176; D. A. Bochvar and E. G. Gal'pern, Dokl. Akad. Nauk SSSR 209, 610 (1973)], here a large hollow ground-state gold nanotube was predicted theoretically. PMID:19045114

  15. Au42: A possible ground-state noble metallic nanotube

    NASA Astrophysics Data System (ADS)

    Wang, Jing; Ning, Hua; Ma, Qing-Min; Liu, Ying; Li, You-Cheng

    2008-10-01

    A large hollow tubelike Au42 is predicted as a new ground-state configuration based on the scalar relativistic density functional theory. The shape of this new Au42 cluster is similar to a (5,5) single-wall gold nanotube, the two ends of which are capped by half of a fullerenelike Au32. In the same way, a series of Aun (n =37,42,47,52,57,62,67,72,…, Δn =5) tubelike structures has been constructed. The highest occupied molecular orbital-lowest unoccupied molecular orbital gaps suggested a significant semiconductor-conductor alternation in n ɛ[32,47]. Similar to the predictions and speculation of Daedalus [D. E. H. Jones, New Sci. 32, 245 (1966); E. Osawa, Superaromaticity (Kagaku, Kyoto, 1970), Vol. 25, pp. 854-863; Z. Yoshida and E. Osawa, Aromaticity Chemical Monograph (Kagaku Dojin, Kyoto, Japan, 1971), Vol. 22, pp. 174-176; D. A. Bochvar and E. G. Gal'pern, Dokl. Akad. Nauk SSSR 209, 610 (1973)], here a large hollow ground-state gold nanotube was predicted theoretically.

  16. Wave-function frozen-density embedding: Approximate analytical nuclear ground-state gradients.

    PubMed

    Heuser, Johannes; Höfener, Sebastian

    2016-05-01

    We report the derivation of approximate analytical nuclear ground-state uncoupled frozen density embedding (FDEu) gradients for the resolution of identity (RI) variant of the second-order approximate coupled cluster singles and doubles (RICC2) as well as density functional theory (DFT), and an efficient implementation thereof in the KOALA program. In order to guarantee a computationally efficient treatment, those gradient terms are neglected which would require the exchange of orbital information. This approach allows for geometry optimizations of single molecules surrounded by numerous molecules with fixed nuclei at RICC2-in-RICC2, RICC2-in-DFT, and DFT-in-DFT FDE level of theory using a dispersion correction, required due to the DFT-based treatment of the interaction in FDE theory. Accuracy and applicability are assessed by the example of two case studies: (a) the Watson-Crick pair adenine-thymine, for which the optimized structures exhibit a maximum error of about 0.08 Å for our best scheme compared to supermolecular reference calculations, (b) carbon monoxide on a magnesium oxide surface model, for which the error amount up to 0.1 Å for our best scheme. Efficiency is demonstrated by successively including environment molecules and comparing to an optimized conventional supermolecular implementation, showing that the method is able to outperform conventional RICC2 schemes already with a rather small number of environment molecules, gaining significant speed up in computation time. PMID:26804310

  17. Degenerate ground states and nonunique potentials: Breakdown and restoration of density functionals

    SciTech Connect

    Capelle, K.; Ullrich, C. A.; Vignale, G.

    2007-07-15

    The Hohenberg-Kohn (HK) theorem is one of the most fundamental theorems of quantum mechanics, and constitutes the basis for the very successful density-functional approach to inhomogeneous interacting many-particle systems. Here we show that in formulations of density-functional theory (DFT) that employ more than one density variable, applied to systems with a degenerate ground state, there is a subtle loophole in the HK theorem, as all mappings between densities, wave functions, and potentials can break down. Two weaker theorems which we prove here, the joint-degeneracy theorem and the internal-energy theorem, restore the internal, total, and exchange-correlation energy functionals to the extent needed in applications of DFT to atoms, molecules, and solids. The joint-degeneracy theorem constrains the nature of possible degeneracies in general many-body systems.

  18. Homonuclear dipolar recoupling techniques for structure determination in uniformly 13C-labeled proteins.

    PubMed

    Ladizhansky, Vladimir

    2009-11-01

    In solid-state NMR magic angle spinning is often used to remove line broadening associated with anisotropic interactions, such as chemical shift anisotropy and dipolar couplings. Dipolar recoupling refers to sequences of pulses designed to reintroduce dipolar interactions that are otherwise averaged by magic angle spinning. One of the key applications of homonuclear (and heteronuclear) dipolar recoupling is for the purpose of protein structure determination. Recoupling experiments, originally designed for applications in spin-pair labeled samples, have been revised in recent years for applications in samples with extensive or uniform incorporation of isotopic labels. In these samples multiple internuclear distances can in principle be probed simultaneously, but the dipolar truncation effects (i.e. attenuation of the effects of weak couplings by strong ones) circumvent such measurements. In this article we review some of the recent developments in homonuclear recoupling methods that allow overcoming this problem.

  19. Nuclear ground state charge radii from electromagnetic interactions

    SciTech Connect

    Frickle, G.; Bernhardt, C.; Heilig, K.

    1995-07-01

    The Tables summarize experimental results from muonic atom transition energies, nuclear charge parameters from elastic electron scattering, and K x-ray isotope shifts in so far as they provide information on nuclear ground-state charge radii. Numerous experimental results for optical isotope shifts have been published elsewhere; for eight elements the relevant information is condensed ({open_quotes}project{close_quotes}) here to one optical line per element. A model-independent analysis which combines data from all three experimental methods is applied to these elements and is presented as an illustration of the improved accuracy for the rms radii and Barrett radii which result from this analysis. 51 refs., 11 figs, 1 tab.

  20. Ground state magnetic dipole moment of {sup 35}K

    SciTech Connect

    Mertzimekis, T.J.; Mantica, P.F.; Liddick, S.N.; Tomlin, B.E.; Davies, A.D.

    2006-02-15

    The ground state magnetic moment of {sup 35}K has been measured using the technique of nuclear magnetic resonance on {beta}-emitting nuclei. The short-lived {sup 35}K nuclei were produced following the reaction of a {sup 36}Ar primary beam of energy 150 MeV/nucleon incident on a Be target. The spin polarization of the {sup 35}K nuclei produced at 2 deg. relative to the normal primary beam axis was confirmed. Together with the mirror nucleus {sup 35}S, the measurement represents the heaviest T=3/2 mirror pair for which the spin expectation value has been obtained. A linear behavior of g{sub p} vs g{sub n} has been demonstrated for the T=3/2 known mirror moments and the slope and intercept are consistent with the previous analysis of T=1/2 mirror pairs.

  1. Antiferromagnetic Spin-S Chains with Exactly Dimerized Ground States

    NASA Astrophysics Data System (ADS)

    Michaud, Frédéric; Vernay, François; Manmana, Salvatore R.; Mila, Frédéric

    2012-03-01

    We show that spin S Heisenberg spin chains with an additional three-body interaction of the form (Si-1·Si)(Si·Si+1)+H.c. possess fully dimerized ground states if the ratio of the three-body interaction to the bilinear one is equal to 1/[4S(S+1)-2]. This result generalizes the Majumdar-Ghosh point of the J1-J2 chain, to which the present model reduces for S=1/2. For S=1, we use the density matrix renormalization group method to show that the transition between the Haldane and the dimerized phases is continuous with a central charge c=3/2. Finally, we show that such a three-body interaction appears naturally in a strong-coupling expansion of the Hubbard model, and we discuss the consequences for the dimerization of actual antiferromagnetic chains.

  2. Ground state of naphthyl cation: Singlet or triplet?

    SciTech Connect

    Dutta, Achintya Kumar; Vaval, Nayana Pal, Sourav; Manohar, Prashant U.

    2014-03-21

    We present a benchmark theoretical investigation on the electronic structure and singlet-triplet(S-T) gap of 1- and 2-naphthyl cations using the CCSD(T) method. Our calculations reveal that the ground states of both the naphthyl cations are singlet, contrary to the results obtained by DFT/B3LYP calculations reported in previous theoretical studies. However, the triplet states obtained in the two structural isomers of naphthyl cation are completely different. The triplet state in 1-naphthyl cation is (π,σ) type, whereas in 2-naphthyl cation it is (σ,σ{sup ′}) type. The S-T gaps in naphthyl cations and the relative stability ordering of the singlet and the triplet states are highly sensitive to the basis-set quality as well as level of correlation, and demand for inclusion of perturbative triples in the coupled-cluster ansatz.

  3. Ground states of partially connected binary neural networks

    NASA Technical Reports Server (NTRS)

    Baram, Yoram

    1990-01-01

    Neural networks defined by outer products of vectors over (-1, 0, 1) are considered. Patterns over (-1, 0, 1) define by their outer products partially connected neural networks consisting of internally strongly connected, externally weakly connected subnetworks. Subpatterns over (-1, 1) define subnetworks, and their combinations that agree in the common bits define permissible words. It is shown that the permissible words are locally stable states of the network, provided that each of the subnetworks stores mutually orthogonal subwords, or, at most, two subwords. It is also shown that when each of the subnetworks stores two mutually orthogonal binary subwords at most, the permissible words, defined as the combinations of the subwords (one corresponding to each subnetwork), that agree in their common bits are the unique ground states of the associated energy function.

  4. Experimental Proposal to Detect Topological Ground State Degeneracy

    NASA Astrophysics Data System (ADS)

    Barkeshli, Maissam; Oreg, Yuval; Qi, Xiao-Liang

    2014-03-01

    One of the most profound features of topologically ordered states of matter, such as the fractional quantum Hall (FQH) states, is that they possess topology-dependent ground state degeneracies that are robust to all local perturbations. Here we present the first proposal to directly detect these topological degeneracies in an experimentally accessible setup. The detection scheme uses nonlinear electrical conductance measurements in a double layer FQH system, with appropriately patterned top and bottom gates. We propose two experimental platforms; in the first, the detection of topo- logically degenerate states coincides with the detection of ZN parafermion zero modes. We map the relevant physics to a single-channel ZN quantum impurity model, providing a novel generalization of the Kondo model. Our proposal can also be adapted to detect the ZN parafermion zero modes recently discovered in FQH line junctions proximitized with superconductivity.

  5. Calculation of electron scattering from the ground state of ytterbium

    SciTech Connect

    Bostock, Christopher J.; Fursa, Dmitry V.; Bray, Igor

    2011-05-15

    We report on the application of the convergent close-coupling method, in both relativistic and nonrelativistic formulations, to electron scattering from ytterbium. Angle-differential and integrated cross sections are presented for elastic scattering and excitation of the states (6s6p){sup 3}P{sub 0,1,2}, (6s6p){sup 1}P{sub 1}{sup o}, (6s7p){sup 1}P{sub 1}{sup o}, and (6s5d){sup 1}D{sub 2}{sup e} for a range of incident electron energies. We also present calculations of the total cross section, and angle-differential Stokes parameters for excitation of the (6s6p){sup 3}P{sub 1}{sup o} state from the ground state. A comparison is made with the relativistic distorted-wave method and experiments.

  6. NEW GROUND-STATE MEASUREMENTS OF ETHYL CYANIDE

    SciTech Connect

    Brauer, Carolyn S.; Pearson, John C.; Drouin, Brian J.; Yu, Shanshan

    2009-09-01

    The spectrum of ethyl cyanide, or propionitrile (CH{sub 3}CH{sub 2}CN), has been repeatedly observed in the interstellar medium with large column densities and surprisingly high temperatures in hot core sources. The construction of new, more sensitive, observatories accessing higher frequencies such as Herschel, ALMA, and SOFIA have made it important to extend the laboratory data for ethyl cyanide to coincide with the capabilities of the new instruments. We report extensions of the laboratory measurements of the rotational spectrum of ethyl cyanide in its ground vibrational state to 1.6 THz. A global analysis of the ground state, which includes all of the previous data and 3356 newly assigned transitions, has been fitted to within experimental error to J = 132, K = 36, using both Watson A-reduced and Watson S-reduced Hamiltonians.

  7. Measured Atomic Ground State Polarizabilities of 35 Metallic Elements

    NASA Astrophysics Data System (ADS)

    Indergaard, John; Ma, Lei; Zhang, Baiqian; Larkin, Ilia; Moro, Ramiro; de Heer, Walter

    2015-03-01

    Advanced pulsed cryogenic molecular beam electric deflection methods utilizing a position-sensitive mass spectrometer and 7.87 eV ionizing radiation were used to measure the polarizabilities of more than half of the metallic elements in the periodic table for the first time. These measurements increase the total number of experimentally obtained atomic polarizabilities from 23 to 57. Concurrent Stern-Gerlach deflection measurements verified the ground state condition of the measured atoms. Generating higher temperature beams allowed for the comparison of relative populations of the ground and excited states in order to extract the true temperature of the atomic beam, which followed the nominal temperature closely over a wide temperature range. Comparison of newly measured polarizabilities with state-of-the-art calculations exposes significant systematic and isolated discrepancies throughout the periodic table. Cluster Lab at Georgia Tech.

  8. Unresolved Question of the He10 Ground State Resonance

    NASA Astrophysics Data System (ADS)

    Kohley, Z.; Snyder, J.; Baumann, T.; Christian, G.; DeYoung, P. A.; Finck, J. E.; Haring-Kaye, R. A.; Jones, M.; Lunderberg, E.; Luther, B.; Mosby, S.; Simon, A.; Smith, J. K.; Spyrou, A.; Stephenson, S. L.; Thoennessen, M.

    2012-12-01

    The ground state of He10 was populated using a 2p2n-removal reaction from a 59MeV/u Be14 beam. The decay energy of the three-body system, He8+n+n, was measured and a resonance was observed at E=1.60(25)MeV with a 1.8(4) MeV width. This result is in agreement with previous invariant mass spectroscopy measurements, using the Li11(-p) reaction, but is inconsistent with recent transfer reaction results. The proposed explanation that the difference, about 500 keV, is due to the effect of the extended halo nature of Li11 in the one-proton knockout reaction is no longer valid as the present work demonstrates that the discrepancy between the transfer reaction results persists despite using a very different reaction mechanism, Be14(-2p2n).

  9. Absence of Quantum Time Crystals in Ground States

    NASA Astrophysics Data System (ADS)

    Watanabe, Haruki; Oshikawa, Masaki

    2015-03-01

    In analogy with crystalline solids around us, Wilczek recently proposed the idea of ``time crystals'' as phases that spontaneously break the continuous time translation into a discrete subgroup. The proposal stimulated further studies and vigorous debates whether it can be realized in a physical system. However, a precise definition of the time crystal is needed to resolve the issue. Here we first present a definition of time crystals based on the time-dependent correlation functions of the order parameter. We then prove a no-go theorem that rules out the possibility of time crystals defined as such, in the ground state of a general Hamiltonian which consists of only short-range interactions.

  10. a New Phenomenological Formula for Ground-State Binding Energies

    NASA Astrophysics Data System (ADS)

    Gangopadhyay, G.

    A phenomenological formula based on liquid drop model has been proposed for ground-state binding energies of nuclei. The effect due to bunching of single particle levels has been incorporated through a term resembling the one-body Hamiltonian. The effect of n-p interaction has been included through a function of valence nucleons. A total of 50 parameters has been used in the present calculation. The root mean square (r.m.s.) deviation for the binding energy values for 2140 nuclei comes out to be 0.376 MeV, and that for 1091 alpha decay energies is 0.284 MeV. The correspondence with the conventional liquid drop model is discussed.

  11. Suppression of resonance Raman scattering via ground state depletion towards sub-diffraction-limited label-free microscopy.

    PubMed

    Rieger, Steffen; Fischedick, Markus; Boller, Klaus-Jochen; Fallnich, Carsten

    2016-09-01

    We report on the first experimental demonstration of the suppression of spontaneous Raman scattering via ground state depletion. The concept of Raman suppression can be used to achieve sub-diffraction-limited resolution in label-free microscopy by exploiting spatially selective signal suppression when imaging a sample with a combination of Gaussian- and donut-shaped beams and reconstructing a resolution-enhanced image from this data. Using a nanosecond pulsed laser source with an emission wavelength of 355 nm, the ground state of tris(bipyridine)ruthenium(II) molecules solved in acetonitrile was depleted and the spontaneous Raman scattering at 355 nm suppressed by nearly 50 %. Based on spectroscopic data retrieved from our experiment, we modeled the Raman image of a scattering center in order to demonstrate the applicability of this effect for superresolution Raman microscopy. PMID:27607677

  12. Suppression of resonance Raman scattering via ground state depletion towards sub-diffraction-limited label-free microscopy.

    PubMed

    Rieger, Steffen; Fischedick, Markus; Boller, Klaus-Jochen; Fallnich, Carsten

    2016-09-01

    We report on the first experimental demonstration of the suppression of spontaneous Raman scattering via ground state depletion. The concept of Raman suppression can be used to achieve sub-diffraction-limited resolution in label-free microscopy by exploiting spatially selective signal suppression when imaging a sample with a combination of Gaussian- and donut-shaped beams and reconstructing a resolution-enhanced image from this data. Using a nanosecond pulsed laser source with an emission wavelength of 355 nm, the ground state of tris(bipyridine)ruthenium(II) molecules solved in acetonitrile was depleted and the spontaneous Raman scattering at 355 nm suppressed by nearly 50 %. Based on spectroscopic data retrieved from our experiment, we modeled the Raman image of a scattering center in order to demonstrate the applicability of this effect for superresolution Raman microscopy.

  13. Ground-state ammonia and water in absorption towards Sgr B2

    NASA Astrophysics Data System (ADS)

    Wirström, E. S.; Bergman, P.; Black, J. H.; Hjalmarson, Å.; Larsson, B.; Olofsson, A. O. H.; Encrenaz, P. J.; Falgarone, E.; Frisk, U.; Olberg, M.; Sandqvist, Aa.

    2010-11-01

    Context. Observations of transitions to the ground-state of a molecule are essential to obtain a complete picture of its excitation and chemistry in the interstellar medium, especially in diffuse and/or cold environments. For the important interstellar molecules H2O and NH3, these ground-state transitions are heavily absorbed by the terrestrial atmosphere, hence not observable from the ground. Aims: We attempt to understand the chemistry of nitrogen, oxygen, and their important molecular forms, NH3 and H2O in the interstellar medium of the Galaxy. Methods: We have used the Odin* submillimetre-wave satellite telescope to observe the ground state transitions of ortho-ammonia and ortho-water, including their 15N, 18O, and 17O isotopologues, towards Sgr B2. The extensive simultaneous velocity coverage of the observations, >500 km s-1, ensures that we can probe the conditions of both the warm, dense gas of the molecular cloud Sgr B2 near the Galactic centre, and the more diffuse gas in the Galactic disk clouds along the line-of-sight. Results: We present ground-state NH3 absorption in seven distinct velocity features along the line-of-sight towards Sgr B2. We find a nearly linear correlation between the column densities of NH3 and CS, and a square-root relation to N2H+. The ammonia abundance in these diffuse Galactic disk clouds is estimated to be about 0.5-1 × 10-8, similar to that observed for diffuse clouds in the outer Galaxy. On the basis of the detection of H_218O absorption in the 3 kpc arm, and the absence of such a feature in the H_217O spectrum, we conclude that the water abundance is around 10-7, compared to ~10-8 for NH3. The Sgr B2 molecular cloud itself is seen in absorption in NH3, 15NH3, H2O, H_218O, and H_217O, with emission superimposed on the absorption in the main isotopologues. The non-LTE excitation of NH3 in the environment of Sgr B2 can be explained without invoking an unusually hot (500 K) molecular layer. A hot layer is similarly not required

  14. Influence of the biquadratic exchange interaction in the classical ground state magnetic response of the antiferromagnetic icosahedron.

    PubMed

    Konstantinidis, N P

    2016-11-16

    The icosahedron has a ground state magnetization discontinuity in an external magnetic field when classical spins mounted on its vertices are coupled according to the antiferromagnetic Heisenberg model. This is so even if there is no magnetic anisotropy in the Hamiltonian. The discontinuity is a consequence of the frustrated nature of the interactions, which originates in the topology of the cluster. Here it is found that the addition of the next order isotropic spin exchange interaction term in the Hamiltonian, the biquadratic exchange interaction, significantly enriches the classical ground state magnetic response. For relatively weak biquadratic interaction new discontinuities emerge, while for even stronger the number of discontinuities for this small molecule can go up to seven, accompanied by a susceptibility discontinuity. These results demonstrate the possibility of using a small entity like the icosahedron as a magnetic unit whose ground state spin configuration and magnetization can be tuned between many different non-overlapping regimes with the application of an external field. PMID:27620197

  15. p-Benzyne derivatives that have exceptionally small singlet-triplet gaps and even a triplet ground state.

    PubMed

    Clark, Aurora E; Davidson, Ernest R

    2003-05-01

    In an effort to find a p-benzyne (1,4-didehydrobenzene) derivative with a triplet ground state, we have investigated tetrasubstitution by -F, -NH(2), -CH(3), and -NO(2) groups. These were predicted to reduce the singlet-triplet gap, but none led to a triplet ground state because of unexpected destabilization of one of the radical orbitals. This effect is likely the result of rehybridization of the substituted C atom, which has been observed for substituted benzene and perturbs the side sigma and sigma* orbital energies of the phenyl ring. The role of substituent rotation on the energy difference between the two nominally singly occupied orbitals (S and A) was then investigated. The energy of the A radical orbital was found to be much more sensitive to perturbations within the sigma C[bond]C framework than the S MO. Consequently, we believe that rehybridization of the ring carbons destabilizes the A radical orbital and can lead to large singlet-triplet splittings. To test this hypothesis, calculations on a p-benzyne with 2,6 substitution by oxygen were performed. Interestingly, a triplet ground state was predicted. Yet, examination of the geometry and wave function showed that 2,6-quinone p-benzyne is a very twisted molecule with a C3-C4-C5 allene linkage and a C1 triplet carbene center.

  16. New Ground-State Crystal Structure of Elemental Boron.

    PubMed

    An, Qi; Reddy, K Madhav; Xie, Kelvin Y; Hemker, Kevin J; Goddard, William A

    2016-08-19

    Elemental boron exhibits many polymorphs in nature based mostly on an icosahedral shell motif, involving stabilization of 13 strong multicenter intraicosahedral bonds. It is commonly accepted that the most thermodynamic stable structure of elemental boron at atmospheric pressure is the β rhombohedral boron (β-B). Surprisingly, using high-resolution transmission electron microscopy, we found that pure boron powder contains grains of two different types, the previously identified β-B containing a number of randomly spaced twins and what appears to be a fully transformed twinlike structure. This fully transformed structure, denoted here as τ-B, is based on the Cmcm orthorhombic space group. Quantum mechanics predicts that the newly identified τ-B structure is 13.8  meV/B more stable than β-B. The τ-B structure allows 6% more charge transfer from B_{57} units to nearby B_{12} units, making the net charge 6% closer to the ideal expected from Wade's rules. Thus, we predict the τ-B structure to be the ground state structure for elemental boron at atmospheric pressure. PMID:27588864

  17. Tunable ground states in helical p-wave Josephson junctions

    NASA Astrophysics Data System (ADS)

    Cheng, Qiang; Zhang, Kunhua; Yu, Dongyang; Chen, Chongju; Zhang, Yinhan; Jin, Biao

    2016-07-01

    We study new types of Josephson junctions composed of helical p-wave superconductors with {k}x\\hat{x}+/- {k}y\\hat{y} and {k}y\\hat{x}+/- {k}x\\hat{y}-pairing symmetries using quasi-classical Green’s functions with generalized Riccati parametrization. The junctions can host rich ground states: π phase, 0 + π phase, φ 0 phase and φ phase. The phase transition can be tuned by rotating the magnetization in the ferromagnetic interface. We present the phase diagrams in the parameter space formed by the orientation of the magnetization or by the magnitude of the interfacial potentials. The selection rules for the lowest order current which are responsible for the formation of the rich phases are summarized from the current-phase relations based on the numerical calculation. We construct a Ginzburg–Landau type of free energy for the junctions with d-vectors and the magnetization, which not only reveals the interaction forms of spin-triplet superconductivity and ferromagnetism, but can also directly lead to the selection rules. In addition, the energies of the Andreev bound states and the novel symmetries in the current-phase relations are also investigated. Our results are helpful both in the prediction of novel Josephson phases and in the design of quantum circuits.

  18. New Ground-State Crystal Structure of Elemental Boron

    NASA Astrophysics Data System (ADS)

    An, Qi; Reddy, K. Madhav; Xie, Kelvin Y.; Hemker, Kevin J.; Goddard, William A.

    2016-08-01

    Elemental boron exhibits many polymorphs in nature based mostly on an icosahedral shell motif, involving stabilization of 13 strong multicenter intraicosahedral bonds. It is commonly accepted that the most thermodynamic stable structure of elemental boron at atmospheric pressure is the β rhombohedral boron (β -B ). Surprisingly, using high-resolution transmission electron microscopy, we found that pure boron powder contains grains of two different types, the previously identified β -B containing a number of randomly spaced twins and what appears to be a fully transformed twinlike structure. This fully transformed structure, denoted here as τ -B , is based on the C m c m orthorhombic space group. Quantum mechanics predicts that the newly identified τ -B structure is 13.8 meV /B more stable than β -B . The τ -B structure allows 6% more charge transfer from B57 units to nearby B12 units, making the net charge 6% closer to the ideal expected from Wade's rules. Thus, we predict the τ -B structure to be the ground state structure for elemental boron at atmospheric pressure.

  19. Antiferromagnetic ground state in NpCoGe

    NASA Astrophysics Data System (ADS)

    Colineau, E.; Griveau, J.-C.; Eloirdi, R.; Gaczyński, P.; Khmelevskyi, S.; Shick, A. B.; Caciuffo, R.

    2014-03-01

    NpCoGe, the neptunium analog of the ferromagnetic superconductor UCoGe, has been investigated by dc magnetization, ac susceptibility, specific heat, electrical resistivity, Hall effect, 237Np Mössbauer spectroscopy, and local spin-density approximation (LSDA) calculations. NpCoGe exhibits an antiferromagnetic ground state with a Néel temperature TN≈13 K and an average ordered magnetic moment <μNp>=0.80μB. The magnetic phase diagram has been determined and shows that the antiferromagnetic structure is destroyed by the application of a magnetic field (≈3 T). The value of the isomer shift suggests a Np3+ charge state (configuration 5f4). A high Sommerfeld coefficient value for NpCoGe (170 mJ mol-1 K-2) is inferred from specific heat. LSDA calculations indicate strong magnetic anisotropy and easy magnetization along the c axis. Mössbauer data and calculated exchange interactions support the possible occurrence of an elliptical spin-spiral structure in NpCoGe. The comparison with NpRhGe and uranium analogs suggests the leading role of 5f-d hybridization, the rather delocalized character of 5f electrons in NpCoGe, and the possible proximity of NpRuGe or NpFeGe to a magnetic quantum critical point.

  20. Realization of Ground State Artificial Skyrmion Lattices at Room Temperature

    NASA Astrophysics Data System (ADS)

    Gilbert, Dustin A.; Maranville, Brian B.; Balk, Andrew J.; Kirby, Brian J.; Pierce, Daniel T.; Unguris, John; Borchers, Julie A.; Fischer, Peter; Liu, Kai

    Artificial skyrmion lattices stable at ambient conditions offer a convenient and powerful platform to explore skyrmion physics and topological phenomena and motivates their inclusion in next-generation data and logic devices. In this work we present direct experimental evidence of artificial skyrmion lattices with a stable ground state at room temperature. Our approach is to pattern vortex-state Co nanodots (560 nm diameter) in hexagonal arrays on top of a Co/Pd multilayer with perpendicular magnetic anisotropy; the skyrmion state is prepared using a specific magnetic field sequence. Ion irradiation has been employed to suppress PMA in the underlayer and allow imprinting of the vortex structure from the nanodots to form skyrmion lattices, as revealed by polarized neutron reflectometry. Circularity control is realized through Co dot shape asymmetry, and confirmed by microscopy and FORC magnetometry. The vortex polarity is set during the field sequence and confirmed by magnetometry. Spin-transport studies further demonstrate a sensitivity to the skyrmion spin texture.Work supported by NSF (DMR-1008791, ECCS-1232275 and DMR-1543582)

  1. Dissociative recombination of the ground state of N2(+)

    NASA Technical Reports Server (NTRS)

    Guberman, Steven L.

    1991-01-01

    Large-scale calculations of the dissociative recombination cross sections and rates for the v = 0 level of the N2(+) ground state are reported, and the important role played by vibrationally excited Rydberg states lying both below and above the v = 0 level of the ion is demonstrated. The large-scale electronic wave function calculations were done using triple zeta plus polarization nuclear-centered-valence Gaussian basis sets. The electronic widths were obtained using smaller wave functions, and the cross sections were calculated on the basis of the multichannel quantum defect theory. The DR rate is calculated at 1.6 x 10 to the -7th x (Te/300) to the -0.37 cu cm/sec for Te in the range of 100 to 1000 K, and is found to be in excellent agreement with prior microwave afterglow experiments but in disagreement with recent merged beam results. It is inferred that the dominant mechanism for DR imparts sufficient energy to the product atoms to allow for escape from the Martian atmosphere.

  2. Tunable ground states in helical p-wave Josephson junctions

    NASA Astrophysics Data System (ADS)

    Cheng, Qiang; Zhang, Kunhua; Yu, Dongyang; Chen, Chongju; Zhang, Yinhan; Jin, Biao

    2016-07-01

    We study new types of Josephson junctions composed of helical p-wave superconductors with {k}x\\hat{x}+/- {k}y\\hat{y} and {k}y\\hat{x}+/- {k}x\\hat{y}-pairing symmetries using quasi-classical Green’s functions with generalized Riccati parametrization. The junctions can host rich ground states: π phase, 0 + π phase, φ 0 phase and φ phase. The phase transition can be tuned by rotating the magnetization in the ferromagnetic interface. We present the phase diagrams in the parameter space formed by the orientation of the magnetization or by the magnitude of the interfacial potentials. The selection rules for the lowest order current which are responsible for the formation of the rich phases are summarized from the current-phase relations based on the numerical calculation. We construct a Ginzburg-Landau type of free energy for the junctions with d-vectors and the magnetization, which not only reveals the interaction forms of spin-triplet superconductivity and ferromagnetism, but can also directly lead to the selection rules. In addition, the energies of the Andreev bound states and the novel symmetries in the current-phase relations are also investigated. Our results are helpful both in the prediction of novel Josephson phases and in the design of quantum circuits.

  3. Time and frequency-domain measurement of ground-state recovery times in red fluorescent proteins.

    PubMed

    Manna, Premashis; Jimenez, Ralph

    2015-04-16

    The field of bioimaging and biosensors has been revolutionized by the discovery of fluorescent proteins (FPs) and their use in live cells. FPs are characterized with rich photodynamics due to the presence of nonfluorescent or dark states which are responsible for fluorescence intermittency or "blinking", which has been exploited in several localization-based super-resolution techniques that surpass the diffraction-limited resolution of conventional microscopy. Molecules that convert to these dark states recover to the ground states either spontaneously or upon absorption of another photon, depending on the particular FP and the structural transition that is involved. In this work, we demonstrate time- and frequency-domain methods for the measurement of the ground-state recovery (GSR) times of FPs both in live cells and in solutions. In the time-domain method, we excited the sample with millisecond pulses at varying dark times to obtain percent-recovery. In the frequency-domain method, dark-state hysteresis was employed to obtain the positive phase shift or "phase advance". We extracted the GSR time constants from our measurements using calculations and simulations based on a three-state model system. The GSR time constants of the red FPs studied in these experiments fall in the range from μs to msec time-scales. We find that the time- and frequency-domain techniques are complementary to each other. While accurate GSR times can be extracted from the time-domain technique, frequency-domain measurements are primarily sensitive to the rates of dark-state conversion (DSC) processes. A correlation between GSR times, DSC, and photobleaching rates for the red FPs mCherry, TagRFP-T, and Kriek were observed. These time- and frequency-domain methods can be used in high-throughput screening and sorting of FPs clones based on GSR time constant and photostability and will therefore be valuable for the development of new photoswitchable or photoactivatable FPs.

  4. EDITORIAL: Focus on Cold and Ultracold Molecules FOCUS ON COLD AND ULTRACOLD MOLECULES

    NASA Astrophysics Data System (ADS)

    Carr, Lincoln D.; Ye, Jun

    2009-05-01

    Cold and ultracold molecules are the next wave of ultracold physics, giving rise to an exciting array of scientific opportunities, including many body physics for novel quantum phase transitions, new states of matter, and quantum information processing. Precision tests of fundamental physical laws benefit from the existence of molecular internal structure with exquisite control. The study of novel collision and reaction dynamics will open a new chapter of quantum chemistry. Cold molecules bring together researchers from a variety of fields, including atomic, molecular, and optical physics, chemistry and chemical physics, quantum information science and quantum simulations, condensed matter physics, nuclear physics, and astrophysics, a truly remarkable synergy of scientific explorations. For the past decade there have been steady advances in direct cooling techniques, from buffer-gas cooling to cold molecular beams to electro- and magneto-molecular decelerators. These techniques have allowed a large variety of molecules to be cooled for pioneering studies. Recent amazing advances in experimental techniques combining the ultracold and the ultraprecise have furthermore brought molecules to the point of quantum degeneracy. These latter indirect cooling techniques magnetically associate atoms from a Bose-Einstein condensate and/or a quantum degenerate Fermi gas, transferring at 90% efficiency highly excited Fano-Feshbach molecules, which are on the order of 10 000 Bohr radii in size, to absolute ground state molecules just a few Bohr across. It was this latter advance, together with significant breakthroughs in internal state manipulations, which inspired us to coordinate this focus issue now, and is the reason why we say the next wave of ultracold physics has now arrived. Whether directly or indirectly cooled, heteronuclear polar molecules offer distinct new features in comparison to cold atoms, while sharing all of their advantages (purity, high coherence

  5. Multi-component symmetry-projected approach for molecular ground state correlations

    SciTech Connect

    Jiménez-Hoyos, Carlos A.; Rodríguez-Guzmán, R.; Scuseria, Gustavo E.

    2013-11-28

    The symmetry-projected Hartree–Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a multi-component, systematically improvable approach, that accounts for all ground state correlations. Our approach is based on linear combinations of symmetry-projected configurations built out of a set of non-orthogonal, variationally optimized determinants. The resulting wavefunction preserves the symmetries of the original Hamiltonian even though it is written as a superposition of deformed (broken-symmetry) determinants. We show how short expansions of this kind can provide a very accurate description of the electronic structure of simple chemical systems such as the nitrogen and the water molecules, along the entire dissociation profile. In addition, we apply this multi-component symmetry-projected approach to provide an accurate interconversion profile among the peroxo and bis(μ-oxo) forms of [Cu{sub 2}O{sub 2}]{sup 2+}, comparable to other state-of-the-art quantum chemical methods.

  6. Chiral heliconical ground state of nanoscale pitch in a nematic liquid crystal of achiral molecular dimers

    PubMed Central

    Chen, Dong; Porada, Jan H.; Hooper, Justin B.; Klittnick, Arthur; Shen, Yongqiang; Tuchband, Michael R.; Korblova, Eva; Bedrov, Dmitry; Walba, David M.; Glaser, Matthew A.; Maclennan, Joseph E.; Clark, Noel A.

    2013-01-01

    Freeze-fracture transmission electron microscopy study of the nanoscale structure of the so-called “twist–bend” nematic phase of the cyanobiphenyl (CB) dimer molecule CB(CH2)7CB reveals stripe-textured fracture planes that indicate fluid layers periodically arrayed in the bulk with a spacing of d ∼ 8.3 nm. Fluidity and a rigorously maintained spacing result in long-range-ordered 3D focal conic domains. Absence of a lamellar X-ray reflection at wavevector q ∼ 2π/d or its harmonics in synchrotron-based scattering experiments indicates that this periodic structure is achieved with no detectable associated modulation of the electron density, and thus has nematic rather than smectic molecular ordering. A search for periodic ordering with d ∼ in CB(CH2)7CB using atomistic molecular dynamic computer simulation yields an equilibrium heliconical ground state, exhibiting nematic twist and bend, of the sort first proposed by Meyer, and envisioned in systems of bent molecules by Dozov and Memmer. We measure the director cone angle to be θTB ∼ 25° and the full pitch of the director helix to be pTB ∼ 8.3 nm, a very small value indicating the strong coupling of molecular bend to director bend. PMID:24006362

  7. High-spin ground states via electron delocalization in mixed-valence imidazolate-bridged divanadium complexes.

    PubMed

    Bechlars, Bettina; D'Alessandro, Deanna M; Jenkins, David M; Iavarone, Anthony T; Glover, Starla D; Kubiak, Clifford P; Long, Jeffrey R

    2010-05-01

    The field of molecular magnetism has grown tremendously since the discovery of single-molecule magnets, but it remains centred around the superexchange mechanism. The possibility of instead using a double-exchange mechanism (based on electron delocalization rather than Heisenberg exchange through a non-magnetic bridge) presents a tantalizing prospect for synthesizing molecules with high-spin ground states that are well isolated in energy. We now demonstrate that magnetic double exchange can be sustained by simple imidazolate bridging ligands, known to be well suited for the construction of coordination clusters and solids. A series of mixed-valence molecules of the type [(PY5Me(2))V(II)(micro-L(br)) V(III)(PY5Me(2))](4+) were synthesized and their electron delocalization probed through cyclic voltammetry and spectroelectrochemistry. Magnetic susceptibility data reveal a well-isolated S = 5/2 ground state arising from double exchange for [(PY5Me(2))(2)V(2)(micro-5,6-dimethylbenzimidazolate)](4+). Combined modelling of the magnetic data and spectral analysis leads to an estimate of the double-exchange parameter of B = 220 cm(-1) when vibronic coupling is taken into account.

  8. Experimental demonstration of the Deutsch-Jozsa algorithm in homonuclear multispin systems

    SciTech Connect

    Wu Zhen; Luo Jun; Feng Mang; Li Jun; Zheng Wenqiang; Peng Xinhua

    2011-10-15

    Despite early experimental tests of the Deutsch-Jozsa (DJ) algorithm, there have been only a very few nontrivial balanced functions tested for register number n>3. In this paper, we experimentally demonstrate the DJ algorithm in four- and five-qubit homonuclear spin systems by the nuclear-magnetic-resonance technique, by which we encode the one function evaluation into a long shaped pulse with the application of the gradient ascent algorithm. Our work, dramatically reducing the accumulated errors due to gate imperfections and relaxation, demonstrates a better implementation of the DJ algorithm.

  9. Double-quantum homonuclear rotary resonance: Efficient dipolar recovery in magic-angle spinning nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Nielsen, N. C.; Bildsøe, H.; Jakobsen, H. J.; Levitt, M. H.

    1994-08-01

    We describe an efficient method for the recovery of homonuclear dipole-dipole interactions in magic-angle spinning NMR. Double-quantum homonuclear rotary resonance (2Q-HORROR) is established by fulfilling the condition ωr=2ω1, where ωr is the sample rotation frequency and ω1 is the nutation frequency around an applied resonant radio frequency (rf) field. This resonance can be used for double-quantum filtering and measurement of homonuclear dipolar interactions in the presence of magic-angle spinning. The spin dynamics depend only weakly on crystallite orientation allowing good performance for powder samples. Chemical shift effects are suppressed to zeroth order. The method is demonstrated for singly and doubly 13C labeled L-alanine.

  10. Photophysical Studies on Covalently-linked Naphthalene and TEMPO Free Radical Systems: Observation of a Charge Transfer State in the Ground State.

    PubMed

    Rane, Vinayak; Kundu, Sushma; Das, Ranjan

    2015-09-01

    A series of molecules containing a naphthalene chromophore and a stable free radical 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) covalently linked by a spacer group of different lengths have been synthesized. In n-hexane solution, their photophysical behavior was studied and compared with a system of freely moving naphthalene and the free radical TEMPO. The linked molecules showed strong quenching of the singlet and triplet states of the naphthalene moiety, compared to when naphthalene and TEMPO were not linked. The quenching efficiency decreased with increasing the length of the spacer group. In addition, new electronic absorption and emission bands, along with the usual bands of the individual moieties, were also seen. These news bands have been attributed to the formation of electron donor-acceptor charge-transfer complexes in the ground state, arising from the interaction between the two moieties in close proximity. The photophysical dynamics of the linked molecules has been rationalized by assuming the existence of two types of population of the linked molecules: folded and extended. The ground state complex formation is proposed to occur only in the folded conformation of the linked molecules. To our knowledge, this is possibly the first example of a ground state charge-transfer complex formation involving a TEMPO free radical and naphthalene.

  11. New Empirical Potential Energy Functions for the Heavier Homonuclear Rare Gas Pairs: {Ne}_2, {Ar}_2, {Kr}_2, and {Xe}_2

    NASA Astrophysics Data System (ADS)

    Myatt, Philip Thomas; Baker, Matthew T.; Kang, Ju-Hee; Escobar Moya, Andres; McCourt, Frederick R. W.; Le Roy, Robert J.

    2016-06-01

    The many decades of work on determining accurate analytic pair potentials for rare gas dimers from experimental data focussed largely on the use of bulk non-ideal gas and collisional properties, with the use of spectroscopic data being somewhat of an afterthought, for testing the resulting functions. This was a natural result of experimental challenges, as the very weak binding of ground-state rare gas pairs made high resolution spectroscopy a relatively late arrival as a practical tool in this area. However, we believe that it is now time for a comprehensive reassessment. Following up on a preliminary report at this meeting five years ago, this paper describes work to determine a new generation of empirical potential energy functions for the four heavier (i.e., not involving He) homonuclear rare gas pairs from direct fits to all available spectroscopic, pressure virial, and acoustic virial coefficient data, with the resulting functions being `tuned' by comparisons with available thermal transport property data: viscosity, mass diffusion and thermal diffusion, and thermal conductivity data, and tested against the best available ab initio potentials. The resulting functions are everywhere smooth and differentiable to all orders, incorporate the correct (damped) theoretical inverse-power long-range behaviour, and have sensible short-range extrapolation behaviour. R.J. Le Roy, C.J.W. Mackie, P. Chandrasekhar and K.M. Sentjens, ``Accurate New Potential Energy Functions From Spectroscopic and Virial Coefficient Data for the Ten Rare Gas Pairs formed from Ne, Ar, Kr and Xe, paper MF03 at the 66th Ohio State University International Symposium on Molecular Spectroscopy, Columbus, Ohio, June 13-17 (2011).

  12. A ground state depleted laser in neodymium doped yttrium orthosilicate

    SciTech Connect

    Beach, R.; Albrecht, G.; Solarz, R.; Krupke, W.; Comaskey, B.; Mitchell, S.; Brandle, C.; Berkstresser, G.

    1990-01-16

    A ground state depleted (GSD){sup 1,2} laser has been demonstrated in the form of a Q-switched oscillator operating at 912 nm. Using Nd{sup 3+} as the active ion and Y{sub 2}SiO{sub 5} as the host material, the laser transition is from the lowest lying stark level of the Nd{sup 3t}F{sub 3/2} level to a stark level 355 cm{sup {minus}1} above the lowest lying one in the {sup 4}I{sub 9/2} manifold. The necessity of depleting the ground {sup 4}I{sub 9/2} manifold is evident for this level scheme as transparency requires a 10% inversion. To achieve the high excitation levels required for the efficient operation of this laser, bleach wave pumping using an alexandrite laser at 745 nm has been employed. The existence of a large absorption feature at 810 nm also allows for the possibility of AlGaAs laser diode pumping. Using KNbO{sub 3}, noncritical phase matching is possible at 140{degree}C using d{sub 32} and has been demonstrated. The results of Q-switched laser performance and harmonic generation in KNbO{sub 3} will be presented. Orthosilicate can be grown in large boules of excellent optical quality using a Czochralski technique. Because of the relatively small 912 nm emission cross section of 2-3 {times} 10{sup {minus}20} cm{sup 2} (orientation dependent) fluences of 10-20 J/cm{sup 2} must be circulated in the laser cavity for the efficient extraction of stored energy. This necessitates very aggressive laser damage thresholds. Results from the Reptile laser damage facility at Lawrence Livermore National Laboratory (LLNL) will be presented showing Y{sub 2}SiO{sub 5} bulk and AR sol-gel coated surface damage thresholds of greater than 40 J/cm{sup 2} for 10 nsec, 10 Hz, 1.06 {mu} pulses. 16 refs., 18 figs., 6 tabs.

  13. Electronic ground state properties of Coulomb blockaded quantum dots

    NASA Astrophysics Data System (ADS)

    Patel, Satyadev Rajesh

    Conductance through quantum dots at low temperature exhibits random but repeatable fluctuations arising from quantum interference of electrons. The observed fluctuations follow universal statistics arising from the underlying universality of quantum chaos. Random matrix theory (RMT) has provided an accurate description of the observed universal conductance fluctuations (UCF) in "open" quantum dots (device conductance ≥e 2/h). The focus of this thesis is to search for and decipher the underlying origin of similar universal properties in "closed" quantum dots (device conductance ≤e2/ h). A series of experiments is presented on electronic ground state properties measured via conductance measurements in Coulomb blockaded quantum dots. The statistics of Coulomb blockade (CB) peak heights with zero and non-zero magnetic field measured in various devices agree qualitatively with predictions from Random Matrix Theory (RMT). The standard deviation of the peak height fluctuations for non-zero magnetic field is lower than predicted by RMT; the temperature dependence of the standard deviation of the peak height for non-zero magnetic field is also measured. The second experiment summarizes the statistics of CB peak spacings. The peak spacing distribution width is observed to be on the order of the single particle level spacing, Delta, for both zero and non-zero magnetic field. The ratio of the zero field peak spacing distribution width to the non-zero field peak spacing distribution width is ˜1.2; this is good agreement with predictions from spin-resolved RMT predictions. The standard deviation of the non-zero magnetic field peak spacing distribution width shows a T-1/2 dependence in agreement with a thermal averaging model. The final experiment summarizes the measurement of the peak height correlation length versus temperature for various quantum dots. The peak height correlation length versus temperature saturates in small quantum dots, suggesting spectral scrambling

  14. Surface modification using low energy ground state ion beams

    NASA Technical Reports Server (NTRS)

    Chutjian, Ara (Inventor); Hecht, Michael H. (Inventor); Orient, Otto J. (Inventor)

    1990-01-01

    A method of effecting modifications at the surfaces of materials using low energy ion beams of known quantum state, purity, flux, and energy is presented. The ion beam is obtained by bombarding ion-generating molecules with electrons which are also at low energy. The electrons used to bombard the ion generating molecules are separated from the ions thus obtained and the ion beam is directed at the material surface to be modified. Depending on the type of ion generating molecules used, different ions can be obtained for different types of surface modifications such as oxidation and diamond film formation. One area of application is in the manufacture of semiconductor devices from semiconductor wafers.

  15. Homonuclear decoupling for enhancing resolution and sensitivity in NOE and RDC measurements of peptides and proteins

    NASA Astrophysics Data System (ADS)

    Ying, Jinfa; Roche, Julien; Bax, Ad

    2014-04-01

    Application of band-selective homonuclear (BASH) 1H decoupling pulses during acquisition of the 1H free induction decay is shown to be an efficient procedure for removal of scalar and residual dipolar couplings between amide and aliphatic protons. BASH decoupling can be applied in both dimensions of a homonuclear 2D NMR experiment and is particularly useful for enhancing spectral resolution in the HN-Hα region of NOESY spectra of peptides and proteins, which contain important information on the backbone torsion angles. The method then also prevents generation of zero quantum and HzN-Hzα terms, thereby facilitating analysis of intraresidue interactions. Application to the NOESY spectrum of a hexapeptide fragment of the intrinsically disordered protein α-synuclein highlights the considerable diffusion anisotropy present in linear peptides. Removal of residual dipolar couplings between HN and aliphatic protons in weakly aligned proteins increases resolution in the 1H-15N HSQC region of the spectrum and allows measurement of RDCs in samples that are relatively strongly aligned. The approach is demonstrated for measurement of RDCs in protonated 15N/13C-enriched ubiquitin, aligned in Pf1, yielding improved fitting to the ubiquitin structure.

  16. Graph states as ground states of two-body frustration-free Hamiltonians

    NASA Astrophysics Data System (ADS)

    Darmawan, Andrew S.; Bartlett, Stephen D.

    2014-07-01

    The framework of measurement-based quantum computation (MBQC) allows us to view the ground states of local Hamiltonians as potential resources for universal quantum computation. A central goal in this field is to find models with ground states that are universal for MBQC and that are also natural in the sense that they involve only two-body interactions and have a small local Hilbert space dimension. Graph states are the original resource states for MBQC, and while it is not possible to obtain graph states as exact ground states of two-body Hamiltonians, here we construct two-body frustration-free Hamiltonians that have arbitrarily good approximations of graph states as unique ground states. The construction involves taking a two-body frustration-free model that has a ground state convertible to a graph state with stochastic local operations, then deforming the model such that its ground state is close to a graph state. Each graph state qubit resides in a subspace of a higher dimensional particle. This deformation can be applied to two-body frustration-free Affleck-Kennedy-Lieb-Tasaki (AKLT) models, yielding Hamiltonians that are exactly solvable with exact tensor network expressions for ground states. For the star-lattice AKLT model, the ground state of which is not expected to be a universal resource for MBQC, applying such a deformation appears to enhance the computational power of the ground state, promoting it to a universal resource for MBQC. Transitions in computational power, similar to percolation phase transitions, can be observed when Hamiltonians are deformed in this way. Improving the fidelity of the ground state comes at the cost of a shrinking gap. While analytically proving gap properties for these types of models is difficult in general, we provide a detailed analysis of the deformation of a spin-1 AKLT state to a linear graph state.

  17. Energetics and structure of the bound states in a lithium complex: The (LiH 2) + electronic ground state

    NASA Astrophysics Data System (ADS)

    Sanz, Cristina; Bodo, Enrico; Gianturco, Franco A.

    2005-07-01

    The ionic complex formed by the lithium cation and the hydrogen molecule is analyzed in its electronic ground state and the region of the interaction potential that leads to an asymptotic fragmentation with the H 2 molecule in its v = 0 level is described. The corresponding potential energy surface is employed to obtain the J = 0 bound states of the complex. The computed wavefunctions are analyzed in terms of local modes of the full system and qualitative correspondence is found between their spatial shapes and the locally active vibrational coordinates up to the highest excited states near dissociation threshold, where mode-mixing effects defy such a simple analysis. The case of vibrationally excited H 2, and some of the corresponding resonances, are also presented and the resonant states discussed.

  18. Ground-state properties and neutral-to-ionic transformation of organic mixed-stack compounds: Mean-field approximation

    NASA Astrophysics Data System (ADS)

    Luty, Tadeusz; Kuchta, Bogdan

    1987-06-01

    A one-dimensional chain of alternating donor and acceptor molecules has been modeled by a generalized Hubbard Hamiltonian which includes the long-range Coulomb interaction and a coupling of the electronic system to the lattice. The ground-state properties such as charge-density waves centered on the molecules and lattice dimerization have been analyzed. We show that the isostructural neutral-to-ionic phase transition will be discontinuous according to our model. In a system characterized by a large transfer integral a dimerized chain can be stable in a narrow range of balance between the on-site potential and the intersite Coulomb interaction; it suggests the possibility of a reentrant structural phase transition. A qualitative analysis of the model indicates that the traditional Peierls mechanism of dimerization becomes uneffective for a system characterized by a small transfer integral. An alternative approach to the neutral-to-ionic transformation is briefly outlined.

  19. Exact ground states of large two-dimensional planar Ising spin glasses

    NASA Astrophysics Data System (ADS)

    Pardella, G.; Liers, F.

    2008-11-01

    Studying spin-glass physics through analyzing their ground-state properties has a long history. Although there exist polynomial-time algorithms for the two-dimensional planar case, where the problem of finding ground states is transformed to a minimum-weight perfect matching problem, the reachable system sizes have been limited both by the needed CPU time and by memory requirements. In this work, we present an algorithm for the calculation of exact ground states for two-dimensional Ising spin glasses with free boundary conditions in at least one direction. The algorithmic foundations of the method date back to the work of Kasteleyn from the 1960s for computing the complete partition function of the Ising model. Using Kasteleyn cities, we calculate exact ground states for huge two-dimensional planar Ising spin-glass lattices (up to 30002 spins) within reasonable time. According to our knowledge, these are the largest sizes currently available. Kasteleyn cities were recently also used by Thomas and Middleton in the context of extended ground states on the torus. Moreover, they show that the method can also be used for computing ground states of planar graphs. Furthermore, we point out that the correctness of heuristically computed ground states can easily be verified. Finally, we evaluate the solution quality of heuristic variants of the L. Bieche approach.

  20. Matrix elements for the ground-state to ground-state 2{nu}{beta}{sup -}{beta}{sup -} decay of Te isotopes in a hybrid model

    SciTech Connect

    Bes, D. R.; Civitarese, O.

    2010-01-15

    Theoretical matrix elements, for the ground-state to ground-state two-neutrino double-{beta}-decay mode (2{nu}{beta}{sup -}{beta}{sup -}gs->gs) of {sup 128,130}Te isotopes, are calculated within a formalism that describes interactions between neutrons in a superfluid phase and protons in a normal phase. The elementary degrees of freedom of the model are proton-pair modes and pairs of protons and quasineutrons. The calculation is basically a parameter-free one, because all relevant parameters are fixed from the phenomenology. A comparison with the available experimental data is presented.

  1. Ground state energy from the single trajectory propagation of the Schrödinger-Langevin equation

    NASA Astrophysics Data System (ADS)

    Chou, Chia-Chun

    2015-07-01

    The Schrödinger-Langevin equation is approximately solved for the ground state energy of quantum systems by propagating one single trajectory at a fixed point. Equations of motion for the amplitude of the wave function and the spatial derivatives of the complex action are derived through use of the derivative propagation method. The ground state energy is calculated from the amplitude of the wave function propagated along the single trajectory. Excellent ground state energies are obtained for the Morse potential, the strongly anharmonic potential, the coupled Morse oscillator-harmonic oscillator system, and the ground vibrational state of methyl iodide.

  2. Ground state properties of superheavy nuclei with Z=117 and Z=119

    SciTech Connect

    Ren Zhongzhou; Chen Dinghan; Xu Chang

    2006-11-02

    We review the current studies on the ground-state properties of superheavy nuclei. It is shown that there is shape coexistence for the ground state of many superheavy nuclei from different models and many superheavy nuclei are deformed. This can lead to the existence of isomers in superheavy region and it plays an important role for the stability of superheavy nuclei. Some new results on Z=117 and Z=119 isotopes are presented. The agreement between theoretical results and experimental data clearly demonstrates the validity of theoretical models for the ground-state properties of superheavy nuclei.

  3. Trends in Ground-State Entropies for Transition Metal Based Hydrogen Atom Transfer Reactions

    SciTech Connect

    Mader, Elizabeth A.; Manner, Virginia W.; Markle, Todd F.; Wu, Adam; Franz, James A.; Mayer, James M.

    2009-03-10

    Reported herein are thermochemical studies of hydrogen atom transfer (HAT) reactions involving transition metal H-atom donors MIILH and oxyl radicals. [FeII(H2bip)3]2+, [FeII(H2bim)3]2+, [CoII(H2bim)3]2+ and RuII(acac)2(py-imH) [H2bip = 2,2’-bi-1,4,5,6-tetrahydro¬pyrimidine, H2bim = 2,2’-bi-imidazoline, acac = 2,4-pentandionato, py-imH = 2-(2’-pyridyl)¬imidazole)] each react with TEMPO (2,2,6,6-tetramethyl-1-piperidinoxyl) or tBu3PhO• (2,4,6-tri-tert-butylphenoxyl) to give the deprotonated, oxidized metal complex MIIIL, and TEMPOH or tBu3PhOH. Solution equilibrium measurements for the reactions of Co and Fe complexes with TEMPO show a large, negative ground-state entropy for hydrogen atom transfer: ΔSºHAT = -30 ± 2 cal mol-1 K-1 for the two iron complexes and -41 ± 2 cal mol-1 K-1 for [CoII(H2bim)3]2+. The ΔSºHAT for TEMPO + RuII(acac)2(py-imH) is much closer to zero, 4.9 ± 1.1 cal mol-1 K-1. Calorimetric measurements quantitatively confirm the enthalpy of reaction for [FeII(H2bip)3]2+ + TEMPO, thus also confirming ΔSºHAT. Calorimetry on TEMPOH + tBu3PhO• gives ΔHºHAT = 11.2 ± 0.5 kcal mol-1 which matches the enthalpy predicted from the difference in literature solution BDEs. An evaluation of the literature BDEs of both TEMPOH and tBu3PhOH is briefly presented and new estimates are included on the relative enthalpy of solvation for tBu3PhO• vs. tBu3PhOH. The primary contributor to the large magnitude of the ground-state entropy |ΔSºHAT| for the metal complexes is vibrational entropy, ΔSºvib. The common assumption that ΔSºHAT ≈ 0 for HAT reactions, developed for organic and small gas phase molecules, does not hold for transition metal based HAT reactions. The trend in magnitude of |ΔSºHAT| for reactions with TEMPO, RuII(acac)2(py-imH) << [FeII(H2bip)3]2+ = [FeII(H2bim)3]2+ < [CoII(H2bim)3]2+, is surprisingly well predicted by the trends for electron transfer half-reaction entropies, ΔSºET, in aprotic solvents. ΔSºET and

  4. Homonuclear J coupling effects in volume localized NMR spectroscopy: pitfalls and solutions.

    PubMed

    Yablonskiy, D A; Neil, J J; Raichle, M E; Ackerman, J J

    1998-02-01

    It has been observed that the signal amplitude of multiplet resonances such as the 1H doublet resonance of lactate varies with pulse sequence timing when echo-driven volume selective methods such as point resolved spectroscopy are used. Herein a standard vectorial description is presented for the mechanism of this artifact, which results from the chemical shift between homonuclear scalar-coupled (i.e., J coupled) nuclei. The chemical shift causes the extent of a signal phase modulation to vary for different spatial regions of the excited voxel. This variation results in spatial interference effects that can lead to marked loss of signal intensity as well as corruption of the size and shape of the voxel from which signal is obtained. The phenomenon is substantial at an imaging field of 1.5 T and becomes especially pronounced at higher field strengths. Several strategies to avoid the artifact are provided.

  5. Ground-state energies of the nonlinear sigma model and the Heisenberg spin chains

    NASA Technical Reports Server (NTRS)

    Zhang, Shoucheng; Schulz, H. J.; Ziman, Timothy

    1989-01-01

    A theorem on the O(3) nonlinear sigma model with the topological theta term is proved, which states that the ground-state energy at theta = pi is always higher than the ground-state energy at theta = 0, for the same value of the coupling constant g. Provided that the nonlinear sigma model gives the correct description for the Heisenberg spin chains in the large-s limit, this theorem makes a definite prediction relating the ground-state energies of the half-integer and the integer spin chains. The ground-state energies obtained from the exact Bethe ansatz solution for the spin-1/2 chain and the numerical diagonalization on the spin-1, spin-3/2, and spin-2 chains support this prediction.

  6. One-dimensional extended Hubbard model with spin-triplet pairing ground states

    NASA Astrophysics Data System (ADS)

    Tanaka, Akinori

    2016-10-01

    We show that the one-dimensional extended Hubbard model has saturated ferromagnetic ground states with the spin-triplet electron pair condensation in a certain range of parameters. The ground state wave functions with fixed electron numbers are explicitly obtained. We also construct two ground states in which both the spin-rotation and the gauge symmetries are broken, and show that these states are transferred from one to the other by applying the edge operators. The edge operators are reduced to the Majorana fermions in a special case. These symmetry breaking ground states are shown to be stabilized by a superconducting mean field Hamiltonian which is related to the Kitaev chain with the charge-charge interaction.

  7. Bott Periodicity for Z_2 Symmetric Ground States of Gapped Free-Fermion Systems

    NASA Astrophysics Data System (ADS)

    Kennedy, R.; Zirnbauer, M. R.

    2016-03-01

    Building on the symmetry classification of disordered fermions, we give a proof of the proposal by Kitaev, and others, for a "Bott clock" topological classification of free-fermion ground states of gapped systems with symmetries. Our approach differs from previous ones in that (i) we work in the standard framework of Hermitian quantum mechanics over the complex numbers, (ii) we directly formulate a mathematical model for ground states rather than spectrally flattened Hamiltonians, and (iii) we use homotopy-theoretic tools rather than K-theory. Key to our proof is a natural transformation that squares to the standard Bott map and relates the ground state of a d-dimensional system in symmetry class s to the ground state of a ( d + 1)-dimensional system in symmetry class s + 1. This relation gives a new vantage point on topological insulators and superconductors.

  8. No-go theorem for ground state cooling given initial system-thermal bath factorization

    NASA Astrophysics Data System (ADS)

    Wu, Lian-Ao; Segal, Dvira; Brumer, Paul

    2013-05-01

    Ground-state cooling and pure state preparation of a small object that is embedded in a thermal environment is an important challenge and a highly desirable quantum technology. This paper proves, with two different methods, that a fundamental constraint on the cooling dynamic implies that it is impossible to cool, via a unitary system-bath quantum evolution, a system that is embedded in a thermal environment down to its ground state, if the initial state is a factorized product of system and bath states. The latter is a crucial but artificial assumption included in numerous tools that treat system-bath dynamics, such as master equation approaches and Kraus operator based methods. Adopting these approaches to address ground state and even approximate ground state cooling dynamics should therefore be done with caution, considering the fundamental theorem exposed in this work.

  9. Lower bounds to energies for cusped-gaussian wavefunctions. [hydrogen atom ground state

    NASA Technical Reports Server (NTRS)

    Eaves, J. O.; Walsh, B. C.; Steiner, E.

    1974-01-01

    Calculations for the ground states of H, He, and Be, conducted by Steiner and Sykes (1972), show that the inclusion of a very small number of cusp functions can lead to a substantial enhancement of the quality of the Gaussian basis used in molecular wavefunction computations. The properties of the cusped-Gaussian basis are investigated by a calculation of lower bounds concerning the ground state energy of the hydrogen atom.

  10. Ground state properties of solid and liquid spin-aligned atomic hydrogen

    NASA Technical Reports Server (NTRS)

    Danilowicz, R. L.; Dugan, J. V., Jr.; Etters, R. D.

    1976-01-01

    Calculations of the ground state energy in the solid phase were performed with the aid of a variational approach. The Morse potential form of the atomic triple potential computed by Kolos and Wolniewicz (1965) was employed for the calculations. The ground state energies of both the liquid and solid phases of spin-aligned atomic hydrogen around the volume of the transition are presented in a graph.

  11. Multiple-collision rotational rainbow effect in molecule-surface scattering

    SciTech Connect

    Elber, R.; Gerber, R.B.

    1983-10-15

    Classical calculations of molecular scattering from smooth surfaces show that multiple rainbow spikes in the rotational intensities may occur where the peaks correspond, respectively, to single, double, etc. collisions of the molecule with the repulsive potential. Unlike single collision rainbows, this effect may cause multiple peaks even for homonuclear diatomics.

  12. A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

    NASA Astrophysics Data System (ADS)

    Delahaye, Thibault; Nikitin, Andrei; Rey, Michaël; Szalay, Péter G.; Tyuterev, Vladimir G.

    2014-09-01

    In this paper we report a new ground state potential energy surface for ethylene (ethene) C2H4 obtained from extended ab initio calculations. The coupled-cluster approach with the perturbative inclusion of the connected triple excitations CCSD(T) and correlation consistent polarized valence basis set cc-pVQZ was employed for computations of electronic ground state energies. The fit of the surface included 82 542 nuclear configurations using sixth order expansion in curvilinear symmetry-adapted coordinates involving 2236 parameters. A good convergence for variationally computed vibrational levels of the C2H4 molecule was obtained with a RMS(Obs.-Calc.) deviation of 2.7 cm-1 for fundamental bands centers and 5.9 cm-1 for vibrational bands up to 7800 cm-1. Large scale vibrational and rotational calculations for 12C2H4, 13C2H4, and 12C2D4 isotopologues were performed using this new surface. Energy levels for J = 20 up to 6000 cm-1 are in a good agreement with observations. This represents a considerable improvement with respect to available global predictions of vibrational levels of 13C2H4 and 12C2D4 and rovibrational levels of 12C2H4.

  13. Effects of exchange-correlation potentials in density functional descriptions of ground-state and photoionization of fullerenes

    NASA Astrophysics Data System (ADS)

    Choi, Jinwoo; Chang, Eonho; Anstine, Dylan M.; Chakraborty, Himadri

    2016-05-01

    We study the ground state properties of C60 and C240 molecules in a spherical frame of local density approximation (LDA). Within this mean-field theory, two different approximations to the exchange-correlation (xc) functional are used: (i) The Gunnerson-Lundqvist parametrization augmented by a treatment to correct for the electron self-interaction and (ii) the van Leeuwen and Baerends (LB94) model potential that inclusively restores electron's asymptotic properties. Results show differences in the ground-state potential, level energies and electron densities between the two xc choices. We then use the ground structure to find the excited and ionized states of the systems and calculate dipole single-photoionization cross sections in a time-dependent LDA method that incorporates linear-response dynamical correlations. Comparative effects of the choices of xc on collective plasmon and single-excitation Auger resonances as well as on geometry driven cavity oscillations are found significant. The work is supported by the NSF, USA.

  14. Ground states of stealthy hyperuniform potentials. II. Stacked-slider phases

    NASA Astrophysics Data System (ADS)

    Zhang, G.; Stillinger, F. H.; Torquato, S.

    2015-08-01

    Stealthy potentials, a family of long-range isotropic pair potentials, produce infinitely degenerate disordered ground states at high densities and crystalline ground states at low densities in d -dimensional Euclidean space Rd. In the previous paper in this series, we numerically studied the entropically favored ground states in the canonical ensemble in the zero-temperature limit across the first three Euclidean space dimensions. In this paper, we investigate using both numerical and theoretical techniques metastable stacked-slider phases, which are part of the ground-state manifold of stealthy potentials at densities in which crystal ground states are favored entropically. Our numerical results enable us to devise analytical models of this phase in two, three, and higher dimensions. Utilizing this model, we estimated the size of the feasible region in configuration space of the stacked-slider phase, finding it to be smaller than that of crystal structures in the infinite-system-size limit, which is consistent with our recent previous work. In two dimensions, we also determine exact expressions for the pair correlation function and structure factor of the analytical model of stacked-slider phases and analyze the connectedness of the ground-state manifold of stealthy potentials in this density regime. We demonstrate that stacked-slider phases are distinguishable states of matter; they are nonperiodic, statistically anisotropic structures that possess long-range orientational order but have zero shear modulus. We outline some possible future avenues of research to elucidate our understanding of this unusual phase of matter.

  15. Equation of state for fluids of hard heteronuclear diatomic and symmetric triatomic molecules

    NASA Astrophysics Data System (ADS)

    Maeso, M. J.; Solana, J. R.

    1996-03-01

    A model previously developed for the equation of state of linear homonuclear fused hard sphere fluids is generalized to fluids with heteronuclear molecules. The model only requires two parameters, which can be determined from the geometrical characteristics of the molecules, for which analytical expressions are derived. Results for fluids with heteronuclear hard diatomic and symmetric triatomic molecules agree with simulation data within their accuracy for almost all the fluids considered.

  16. Intramolecular proton transfer in 2-(2'-hydroxyphenyl)oxazolo[4,5-b]pyridine: evidence for tautomer in the ground state.

    PubMed

    Chipem, Francis A S; Malakar, Ashim; Krishnamoorthy, Govindarajan

    2015-01-01

    The intramolecular proton transfer in a newly synthesized molecule, 2-(2'-hydroxyphenyl)oxazolo[4,5-b]pyridine (HPOP) is studied using UV-visible absorption, fluorescence emission, fluorescence excitation and time-resolved fluorescence spectroscopy. In the ground state, the molecule exists as cis- and trans-enol in all the solvents. However, in dioxane, alcohols, acetonitrile, dimethylformamide and dimethylsulfoxide the keto tautomer is also observed in the ground state. Dual fluorescence is observed in HPOP where the large Stoke shifted emission is due to emission from the excited-state intramolecular proton transfer product, whereas the other emission is the normal emission from enol form. The fluorescence (both normal and tautomer emission) of HPOP is less than those of corresponding benzoxazole and imidazopyridine derivatives. This reveals that the nonradiative decay becomes more efficient upon substitution of electronegative atom on the charge acceptor group. The pH studies substantiate the conclusion that (unlike in its imidazole analog) the third ground state species is the keto tautomer and not the monoanion. The effect of temperature on cis-enol-trans-enol-keto equilibrium and the nonradiative deactivation from the excited state are also investigated. PMID:25537449

  17. Search for the ground-state electronic configurations of correlated organometallic metallocenes from constraint density functional theory

    NASA Astrophysics Data System (ADS)

    Nawa, Kenji; Kitaoka, Yukie; Nakamura, Kohji; Imamura, Hiroshi; Akiyama, Toru; Ito, Tomonori; Weinert, M.

    2016-07-01

    The ground-state electronic configurations of the correlated organometallic metallocenes, M Cp2,M =V , Cr, Mn, Fe, Co, and Ni, are investigated using constraint density functional theory combined with nonempirical Ueff parameters determined from linear-response theory. The relative stability of the various d -orbital electronic configurations of these organometallic molecules is found to be sensitive to the amount of correlation. Using nonempirical values of Ueff, the calculated electronic configurations are in agreement with the experiments: 4A2 g ,3E2 g ,6A1 g ,1A1 g ,2E1 g , and 3A2 g for the VCp2,CrCp2,MnCp2,FeCp2,CoCp2 , and NiCp2, respectively.

  18. Mid-infrared picosecond pump-dump-probe and pump-repump-probe experiments to resolve a ground-state intermediate in cyanobacterial phytochrome Cph1.

    PubMed

    van Wilderen, Luuk J G W; Clark, Ian P; Towrie, Michael; van Thor, Jasper J

    2009-12-24

    Multipulse picosecond mid-infrared spectroscopy has been used to study photochemical reactions of the cyanobacterial phytochrome photoreceptor Cph1. Different photophysical schemes have been discussed in the literature to describe the pathways after photoexcitation, particularly, to identify reaction phases that are linked to photoisomerisation and electronic decay in the 1566-1772 cm(-1) region that probes C=C and C=O stretching modes of the tetrapyrrole chromophore. Here, multipulse spectroscopy is employed, where, compared to conventional visible pump-mid-infrared probe spectroscopy, an additional visible pulse is incorporated that interacts with populations that are evolving on the excited- and ground-state potential energy surfaces. The time delays between the pump and the dump pulse are chosen such that the dump pulse interacts with different phases in the reaction process. The pump and dump pulses are at the same wavelength, 640 nm, and are resonant with the Pr ground state as well as with the excited state and intermediates. Because the dump pulse additionally pumps the remaining, partially recovered, and partially oriented ground-state population, theory is developed for estimating the fraction of excited-state molecules. The calculations take into account the model-dependent ground-state recovery fraction, the angular dependence of the population transfer resulting from the finite bleach that occurs with linearly polarized intense femtosecond optical excitation, and the partially oriented population for the dump field. Distinct differences between the results from the experiments that use a 1 or a 14 ps dump time favor a branching evolution from S1 to an excited state or reconfigured chromophore and to a newly identified ground-state intermediate (GSI). Optical dumping at 1 ps shows the instantaneous induced absorption of a delocalized C=C stretching mode at 1608 cm(-1), where the increased cross section is associated with the electronic ground-state

  19. Time displacement rotational echo double resonance: Heteronuclear dipolar recoupling with suppression of homonuclear interaction under fast magic-angle spinning

    NASA Astrophysics Data System (ADS)

    Tsai, Tim W. T.; Mou, Yun; Chan, Jerry C. C.

    2012-01-01

    We have developed a novel variant of REDOR which is applicable to multiple-spin systems without proton decoupling. The pulse sequence is constructed based on a systematic time displacement of the pi pulses of the conventional REDOR sequence. This so-called time displacement REDOR (td-REDOR) is insensitive to the effect of homonuclear dipole-dipole interaction when the higher order effects are negligible. The validity of td-REDOR has been verified experimentally by the P-31{C-13} measurements on glyphosate at a spinning frequency of 25 kHz. The experimental dephasing curve is in favorable agreement with the simulation data without considering the homonuclear dipole-dipole interactions.

  20. Production and Trapping of Ultracold Polar Molecules

    SciTech Connect

    David, DeMille

    2015-04-21

    We report a set of experiments aimed at the production and trapping of ultracold polar molecules. We begin with samples of laser-cooled and trapped Rb and Cs atoms, and bind them together to form polar RbCs molecules. The binding is accomplished via photoassociation, which uses a laser to catalyze the sticking process. We report results from investigation of a new pathway for photoassociation that can produce molecules in their absolute ground state of vibrational and rotational motion. We also report preliminary observations of collisions between these ground-state molecules and co-trapped atoms.

  1. Ground-state properties of linear-exchange quantum spin models

    NASA Astrophysics Data System (ADS)

    Danu, Bimla; Kumar, Brijesh; Pai, Ramesh V.

    2012-10-01

    We study a class of one-dimensional antiferromagnetic quantum spin-1/2 models using DMRG. The exchange interaction in these models decreases linearly with the separation between the spins, Jij = R - |i - j| for |i - j| < R, where R is a positive integer ⩾2. For |i - j| ⩾ R, the interaction is zero. It is known that all the odd-R models have the same exact dimer ground state as the Majumdar-Ghosh (MG) model. In fact, R = 3 is the MG model. However, for an even R, the exact ground state is not known in general, except for R = 2 (the integrable nearest-neighbor Heisenberg chain) and the asymptotic limit of R in which the MG dimer state emerges as the exact ground state. Therefore, we numerically study the ground-state properties of the finite even-R ≠ 2 models, particularly for R = 4, 6 and 8. We find that, unlike R = 2, the higher even-R models are spin-gapped, and exhibit robust dimer order of the MG type in the ground state. The spin-spin correlations decay rapidly to zero, albeit showing weak periodic revivals.

  2. Exact ground states and topological order in interacting Kitaev/Majorana chains

    NASA Astrophysics Data System (ADS)

    Katsura, Hosho; Schuricht, Dirk; Takahashi, Masahiro

    2015-09-01

    We study a system of interacting spinless fermions in one dimension that, in the absence of interactions, reduces to the Kitaev chain [Kitaev, Phys. Usp. 44, 131 (2001), 10.1070/1063-7869/44/10S/S29]. In the noninteracting case, a signal of topological order appears as zero-energy modes localized near the edges. We show that the exact ground states can be obtained analytically even in the presence of nearest-neighbor repulsive interactions when the on-site (chemical) potential is tuned to a particular function of the other parameters. As with the noninteracting case, the obtained ground states are twofold degenerate and differ in fermionic parity. We prove the uniqueness of the obtained ground states and show that they can be continuously deformed to the ground states of the noninteracting Kitaev chain without gap closing. We also demonstrate explicitly that there exists a set of operators each of which maps one of the ground states to the other with opposite fermionic parity. These operators can be thought of as an interacting generalization of Majorana edge zero modes.

  3. Interactions leading to disordered ground states and unusual low-temperature behavior.

    PubMed

    Batten, Robert D; Stillinger, Frank H; Torquato, Salvatore

    2009-09-01

    We have shown that any pair potential function v(r) possessing a Fourier transform V(k) that is positive and has compact support at some finite wave number K yields classical disordered ground states for a broad density range [R. D. Batten, F. H. Stillinger, and S. Torquato, J. Appl. Phys. 104, 033504 (2008)]. By tuning a constraint parameter chi (defined in the text), the ground states can traverse varying degrees of local order from fully disordered to crystalline ground states. Here, we show that in two dimensions, the " k -space overlap potential," where V(k) is proportional to the intersection area between two disks of diameter K whose centers are separated by k , yields anomalous low-temperature behavior, which we attribute to the topography of the underlying energy landscape. At T=0 , for the range of densities considered, we show that there is continuous energy degeneracy among Bravais-lattice configurations. The shear elastic constant of ground-state Bravais-lattice configurations vanishes. In the harmonic regime, a significant fraction of the normal modes for both amorphous and Bravais-lattice ground states have vanishing frequencies, indicating the lack of an internal restoring force. Using molecular-dynamics simulations, we observe negative thermal-expansion behavior at low temperatures, where upon heating at constant pressure, the system goes through a density maximum. For all temperatures, isothermal compression reduces the local structure of the system unlike typical single-component systems. PMID:19905060

  4. Density operator formalism for the description of coherence evolution of a homonuclear two-spin system in rotating solids.

    PubMed

    Zhou, J; Ye, C

    1994-09-01

    Based on a simple disentangling technique of the propagator, a density operator formalism is developed to describe the behavior of a homonuclear two-spin system in rotating solids. It is shown that the coherence evolutions can be characterized in terms of quaternions or a rotation matrix in a three-dimensional space; the coherence transfers between two different spins can thus be analysed well.

  5. Development of molecular closures for the reference interaction site model theory with application to square-well and Lennard-Jones homonuclear diatomics.

    PubMed

    Munaò, Gianmarco; Costa, Dino; Caccamo, Carlo

    2016-10-19

    Inspired by significant improvements obtained for the performances of the polymer reference interaction site model (PRISM) theory of the fluid phase when coupled with 'molecular closures' (Schweizer and Yethiraj 1993 J. Chem. Phys. 98 9053), we exploit a matrix generalization of this concept, suitable for the more general RISM framework. We report a preliminary test of the formalism, as applied to prototype square-well homonuclear diatomics. As for the structure, comparison with Monte Carlo shows that molecular closures are slightly more predictive than their 'atomic' counterparts, and thermodynamic properties are equally accurate. We also devise an application of molecular closures to models interacting via continuous, soft-core potentials, by using well established prescriptions in liquid state perturbation theories. In the case of Lennard-Jones dimers, our scheme definitely improves over the atomic one, providing semi-quantitative structural results, and quite good estimates of internal energy, pressure and phase coexistence. Our finding paves the way to a systematic employment of molecular closures within the RISM framework to be applied to more complex systems, such as molecules constituted by several non-equivalent interaction sites. PMID:27548461

  6. Development of molecular closures for the reference interaction site model theory with application to square-well and Lennard-Jones homonuclear diatomics.

    PubMed

    Munaò, Gianmarco; Costa, Dino; Caccamo, Carlo

    2016-10-19

    Inspired by significant improvements obtained for the performances of the polymer reference interaction site model (PRISM) theory of the fluid phase when coupled with 'molecular closures' (Schweizer and Yethiraj 1993 J. Chem. Phys. 98 9053), we exploit a matrix generalization of this concept, suitable for the more general RISM framework. We report a preliminary test of the formalism, as applied to prototype square-well homonuclear diatomics. As for the structure, comparison with Monte Carlo shows that molecular closures are slightly more predictive than their 'atomic' counterparts, and thermodynamic properties are equally accurate. We also devise an application of molecular closures to models interacting via continuous, soft-core potentials, by using well established prescriptions in liquid state perturbation theories. In the case of Lennard-Jones dimers, our scheme definitely improves over the atomic one, providing semi-quantitative structural results, and quite good estimates of internal energy, pressure and phase coexistence. Our finding paves the way to a systematic employment of molecular closures within the RISM framework to be applied to more complex systems, such as molecules constituted by several non-equivalent interaction sites.

  7. Development of molecular closures for the reference interaction site model theory with application to square-well and Lennard-Jones homonuclear diatomics

    NASA Astrophysics Data System (ADS)

    Munaò, Gianmarco; Costa, Dino; Caccamo, Carlo

    2016-10-01

    Inspired by significant improvements obtained for the performances of the polymer reference interaction site model (PRISM) theory of the fluid phase when coupled with ‘molecular closures’ (Schweizer and Yethiraj 1993 J. Chem. Phys. 98 9053), we exploit a matrix generalization of this concept, suitable for the more general RISM framework. We report a preliminary test of the formalism, as applied to prototype square-well homonuclear diatomics. As for the structure, comparison with Monte Carlo shows that molecular closures are slightly more predictive than their ‘atomic’ counterparts, and thermodynamic properties are equally accurate. We also devise an application of molecular closures to models interacting via continuous, soft-core potentials, by using well established prescriptions in liquid state perturbation theories. In the case of Lennard-Jones dimers, our scheme definitely improves over the atomic one, providing semi-quantitative structural results, and quite good estimates of internal energy, pressure and phase coexistence. Our finding paves the way to a systematic employment of molecular closures within the RISM framework to be applied to more complex systems, such as molecules constituted by several non-equivalent interaction sites.

  8. Theoretical study of homonuclear J coupling between quadrupolar spins: single-crystal, DOR, and J-resolved NMR.

    PubMed

    Perras, Frédéric A; Bryce, David L

    2014-05-01

    The theory describing homonuclear indirect nuclear spin-spin coupling (J) interactions between pairs of quadrupolar nuclei is outlined and supported by numerical calculations. The expected first-order multiplets for pairs of magnetically equivalent (A2), chemically equivalent (AA'), and non-equivalent (AX) quadrupolar nuclei are given. The various spectral changeovers from one first-order multiplet to another are investigated with numerical simulations using the SIMPSON program and the various thresholds defining each situation are given. The effects of chemical equivalence, as well as quadrupolar coupling, chemical shift differences, and dipolar coupling on double-rotation (DOR) and J-resolved NMR experiments for measuring homonuclear J coupling constants are investigated. The simulated J coupling multiplets under DOR conditions largely resemble the ideal multiplets predicted for single crystals, and a characteristic multiplet is expected for each of the A2, AA', and AX cases. The simulations demonstrate that it should be straightforward to distinguish between magnetic inequivalence and equivalence using J-resolved NMR, as was speculated previously. Additionally, it is shown that the second-order quadrupolar-dipolar cross-term does not affect the splittings in J-resolved experiments. Overall, the homonuclear J-resolved experiment for half-integer quadrupolar nuclei is demonstrated to be robust with respect to the effects of first- and second-order quadrupolar coupling, dipolar coupling, and chemical shift differences.

  9. Toward single-shot pure-shift solution 1H NMR by trains of BIRD-based homonuclear decoupling

    NASA Astrophysics Data System (ADS)

    Lupulescu, Adonis; Olsen, Gregory L.; Frydman, Lucio

    2012-05-01

    Achieving homonuclear 1H decoupling remains one of the key challenges in liquid-state NMR. Such spectra would endow a variety of organic and analytical applications with an increased resolution, and would ideally do so even in a one-dimensional format. A number of parallel efforts aimed at achieving this goal using two-dimensional acquisitions have been proposed; approaches demonstrated over recent years include, among others, new modes for achieving purely-absorptive J spectroscopy, the use of spatially-selective manipulations, and exploiting the natural spin dilution afforded by heteronuclei. The present study relies on the latter approach, and explores the use of BIRD pulses distinguishing between protons bonded to 13C from those bonded to 12C, to achieve homonuclear decoupling in a continuous 1D scan. Studies on several representative compounds demonstrate that this goal can be implemented in a robust format, provided that suitable care is also taken to suppress unwanted coherences, of making all manipulations sufficiently broad-banded, and to provide adequate heteronuclear decoupling of the targeted protons. Dependable homonuclear decoupling performance can then be achieved, with minimal line width, fine-tuning, and sensitivity penalties.

  10. Evidence for a gapped spin-liquid ground state in a kagome Heisenberg antiferromagnet

    DOE PAGESBeta

    Fu, Mingxuan; Imai, Takahashi; Han, Tian -Heng; Lee, Young S.

    2015-11-06

    Here, the kagome Heisenberg antiferromagnet is a leading candidate in the search for a spin system with a quantum spin-liquid ground state. The nature of its ground state remains a matter of active debate. We conducted oxygen-17 single-crystal nuclear magnetic resonance (NMR) measurements of the spin-1/2 kagome lattice in herbertsmithite [ZnCu3(OH)6Cl2], which is known to exhibit a spinon continuum in the spin excitation spectrum. We demonstrated that the intrinsic local spin susceptibility χkagome, deduced from the oxygen-17 NMR frequency shift, asymptotes to zero below temperatures of 0.03J, where J ~ 200 kelvin is the copper-copper superexchange interaction. Combined with themore » magnetic field dependence of χkagome that we observed at low temperatures, these results imply that the kagome Heisenberg antiferromagnet has a spin-liquid ground state with a finite gap.« less

  11. Learning Approach on the Ground State Energy Calculation of Helium Atom

    SciTech Connect

    Shah, Syed Naseem Hussain

    2010-07-28

    This research investigated the role of learning approach on the ground state energy calculation of Helium atom in improving the concepts of science teachers at university level. As the exact solution of several particles is not possible here we used approximation methods. Using this method one can understand easily the calculation of ground state energy of any given function. Variation Method is one of the most useful approximation methods in estimating the energy eigen values of the ground state and the first few excited states of a system, which we only have a qualitative idea about the wave function.The objective of this approach is to introduce and involve university teacher in new research, to improve their class room practices and to enable teachers to foster critical thinking in students.

  12. Evidence for a gapped spin-liquid ground state in a kagome Heisenberg antiferromagnet.

    PubMed

    Fu, Mingxuan; Imai, Takashi; Han, Tian-Heng; Lee, Young S

    2015-11-01

    The kagome Heisenberg antiferromagnet is a leading candidate in the search for a spin system with a quantum spin-liquid ground state. The nature of its ground state remains a matter of active debate. We conducted oxygen-17 single-crystal nuclear magnetic resonance (NMR) measurements of the spin-1/2 kagome lattice in herbertsmithite [ZnCu3(OH)6Cl2], which is known to exhibit a spinon continuum in the spin excitation spectrum. We demonstrated that the intrinsic local spin susceptibility χ(kagome), deduced from the oxygen-17 NMR frequency shift, asymptotes to zero below temperatures of 0.03J, where J ~ 200 kelvin is the copper-copper superexchange interaction. Combined with the magnetic field dependence of χ(kagome) that we observed at low temperatures, these results imply that the kagome Heisenberg antiferromagnet has a spin-liquid ground state with a finite gap. PMID:26542565

  13. Ordering and Magnetism in Fe-Co: Dense Sequence of Ground-State Structures

    NASA Astrophysics Data System (ADS)

    Drautz, Ralf; Díaz-Ortiz, Alejandro; Fähnle, Manfred; Dosch, Helmut

    2004-08-01

    We discover that Fe-Co alloys develop a series of ordered ground-state structures in addition to the known CsCl-type structure. This new set of structures is found from a combinatorial ground-state search of 1.5×1010 bcc-based structures. The energies of the searched bcc structures are constructed with the cluster expansion method from few first-principles calculations of ordered Fe-Co structures. The set of new ground-state structures is explained from the decay behavior of the cluster expansion coefficients which allows us to identify a simple geometric motif common to all structures. The appearance of these FeCo superstructures offers a broader view of the ordering reactions in bipartite-lattice based binary alloys.

  14. The Network Source Location Problem: Ground State Energy, Entropy and Effects of Freezing

    NASA Astrophysics Data System (ADS)

    Huang, Haiping; Raymond, Jack; Wong, K. Y. Michael

    2014-07-01

    Ground state entropy of the network source location problem is evaluated at both the replica symmetric level and one-step replica symmetry breaking level using the entropic cavity method. The regime that is a focus of this study, is closely related to the vertex cover problem with randomly quenched covered nodes. The resulting entropic message passing inspired decimation and reinforcement algorithms are used to identify the optimal location of sources in single instances of transportation networks. The conventional belief propagation without taking the entropic effect into account is also compared. We find that in the glassy phase the entropic message passing inspired decimation yields a lower ground state energy compared to the belief propagation without taking the entropic effect. Using the extremal optimization algorithm, we study the ground state energy and the fraction of frozen hubs, and extend the algorithm to collect statistics of the entropy. The theoretical results are compared with the extremal optimization results.

  15. Ground State Properties of the 1/2 Flux Harper Hamiltonian

    NASA Astrophysics Data System (ADS)

    Kennedy, Colin; Burton, William Cody; Chung, Woo Chang; Ketterle, Wolfgang

    2015-05-01

    The Harper Hamiltonian describes the motion of charged particles in an applied magnetic field - the spectrum of which exhibits the famed Hofstadter's butterfly. Recent advances in driven optical lattices have made great strides in simulating nontrivial Hamiltonians, such as the Harper model, in the time-averaged sense. We report on the realization of the ground state of bosons in the Harper Hamiltonian for 1/2 flux per plaquette utilizing a tilted two-dimensional lattice with laser assisted tunneling. We detail progress in studying various ground state properties of the 1/2 flux Harper Hamiltonian including ground state degeneracies, gauge-dependent observables, effects of micromotion, adiabatic loading schemes, and emergence and decay of coherence. Additionally, we describe prospects for flux rectification using a period-tripled superlattice and generalizations to three dimensions. MIT-Harvard Center for Ultracold Atoms, Research Laboratory of Electronics, Department of Physics, Massachusetts Institute of Technology.

  16. Learning Approach on the Ground State Energy Calculation of Helium Atom

    NASA Astrophysics Data System (ADS)

    Shah, Syed Naseem Hussain

    2010-07-01

    This research investigated the role of learning approach on the ground state energy calculation of Helium atom in improving the concepts of science teachers at university level. As the exact solution of several particles is not possible here we used approximation methods. Using this method one can understand easily the calculation of ground state energy of any given function. Variation Method is one of the most useful approximation methods in estimating the energy eigen values of the ground state and the first few excited states of a system, which we only have a qualitative idea about the wave function. The objective of this approach is to introduce and involve university teacher in new research, to improve their class room practices and to enable teachers to foster critical thinking in students.

  17. Formation of antihydrogen in the ground state and {ital n}=2 level

    SciTech Connect

    Tripathi, S.; Biswas, R.; Sinha, C.

    1995-05-01

    The cross sections of antihydrogen formation in the ground state and {ital n}=2 level by the impact of antiprotons on the ground state of positronium have been calculated under the framework of the eikonal approximation for incident energy of 30--1000 keV. The excited-state capture cross sections are quite appreciable and are even larger than the ground-state cross sections for impact energies {le}75 keV. The total eikonal cross sections ({sigma}={sigma}{sub 1{ital s}}+{sigma}{sub 2{ital s}}+{sigma}{sub 2{ital p}}) are always higher than the corresponding first-order Born approximation cross section throughout the present energy span.

  18. Explaining the Temperature Dependence of Spirilloxanthin’s S* Signal by an Inhomogeneous Ground State Model

    PubMed Central

    2013-01-01

    We investigate the nature of the S* excited state in carotenoids by performing a series of pump–probe experiments with sub-20 fs time resolution on spirilloxanthin in a polymethyl-methacrylate matrix varying the sample temperature. Following photoexcitation, we observe sub-200 fs internal conversion of the bright S2 state into the lower-lying S1 and S* states, which in turn relax to the ground state on a picosecond time scale. Upon cooling down the sample to 77 K, we observe a systematic decrease of the S*/S1 ratio. This result can be explained by assuming two thermally populated ground state isomers. The higher lying one generates the S* state, which can then be effectively frozen out by cooling. These findings are supported by quantum chemical modeling and provide strong evidence for the existence and importance of ground state isomers in the photophysics of carotenoids. PMID:23577754

  19. Trajectory approach to the Schrödinger-Langevin equation with linear dissipation for ground states

    NASA Astrophysics Data System (ADS)

    Chou, Chia-Chun

    2015-11-01

    The Schrödinger-Langevin equation with linear dissipation is integrated by propagating an ensemble of Bohmian trajectories for the ground state of quantum systems. Substituting the wave function expressed in terms of the complex action into the Schrödinger-Langevin equation yields the complex quantum Hamilton-Jacobi equation with linear dissipation. We transform this equation into the arbitrary Lagrangian-Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation is simultaneously integrated with the trajectory guidance equation. Then, the computational method is applied to the harmonic oscillator, the double well potential, and the ground vibrational state of methyl iodide. The excellent agreement between the computational and the exact results for the ground state energies and wave functions shows that this study provides a synthetic trajectory approach to the ground state of quantum systems.

  20. Ground state and magnetic susceptibility of intermediate-valence Tm impurities

    NASA Astrophysics Data System (ADS)

    Allub, R.; Aligia, A. A.

    1995-09-01

    We consider the appropriate generalization of the Anderson model for a Tm impurity in a cubic crystal field. In the 4f12 configuration we include only the two multiplets of lowest energy: a single Γ1 and a triplet Γ4. Similarly we include only the doublet ground state of the 4f13 configuration, and (to make our numerical method feasible) we assume that the conduction-electron partial waves with symmetry Γ8 can be neglected. We study the model using Wilson's renormalization group. The resulting ground state is a singlet or a doublet depending mainly of the relative strength of the hybridization of the 4f13 doublet with both 4f12 states. A doublet ground state is consistent with the experimental evidence.

  1. Exploring chaos in the Dicke model using ground-state fidelity and Loschmidt echo.

    PubMed

    Bhattacharya, Utso; Dasgupta, Sayak; Dutta, Amit

    2014-08-01

    We study the quantum critical behavior of the Dicke Hamiltonian with finite number of atoms and explore the signature of quantum chaos using measures like the ground-state fidelity and the Loschmidt echo and the time-averaged Loschmidt echo. We show that these quantities clearly point to the classically chaotic nature of the system in the superradiant (SR) phase. While the ground-state fidelity shows aperiodic oscillations as a function of the coupling strength, the echo shows aperiodic oscillations in time and decays rapidly when the system is in the SR phase. We clearly demonstrate how the time-averaged value of the echo already incorporates the information about the ground-state fidelity and stays much less than unity, indicating the classically chaotic nature of the model in the SR phase.

  2. Charge ordered normal ground state and its interplay with superconductivity in the underdoped cuprates

    NASA Astrophysics Data System (ADS)

    Sebastian, Suchitra

    2015-03-01

    Over the last few years, evidence has gradually built for a charge ordered normal ground state in the underdoped region of the cuprate high temperature superconductors. I will address the electronic structure of the normal ground state of the underdoped cuprates as accessed by quantum oscillations, and relate it to complementary measurements by other experimental techniques. The interplay of the charge ordered ground state with the antinodal gapped pseudogap state, and overarching magnetic and superconducting correlations will be further explored. This work was performed in collaboration with N. Harrison, G. G. Lonzarich, B. J. Ramshaw, B. S. Tan, P. A. Goddard, F. F. Balakirev, C. H. Mielke, R. Liang, D. A. Bonn, and W. N. Hardy

  3. Ground state of Ho atoms on Pt(111) metal surfaces: Implications for magnetism

    NASA Astrophysics Data System (ADS)

    Karbowiak, M.; Rudowicz, C.

    2016-05-01

    We investigated the ground state of Ho atoms adsorbed on the Pt(111) surface, for which conflicting results exist. The density functional theory (DFT) calculations yielded the Ho ground state as | Jz=±8 > . Interpretation of x-ray absorption spectroscopy and x-ray magnetic circular dichroism spectra and the magnetization curves indicated the ground state as | Jz=±6 > . Superposition model is employed to predict the crystal-field (CF) parameters based on the structural data for the system Ho/Pt(111) obtained from the DFT modeling. Simultaneous diagonalization of the free-ion (HFI) and the trigonal CF Hamiltonian (HCF) within the whole configuration 4 f10 of H o3 + ion was performed. The role of the trigonal CF terms, neglected in the pure uniaxial CF model used previously for interpretation of experimental spectra, is found significant, whereas the sixth-rank CF terms may be neglected in agreement with the DFT predictions. The results provide substantial support for the experimental designation of the | Jz=±6 > ground state, albeit with subtle difference due to admixture of other | Jz> states, but run against the DFT-based designation of the | Jz=±8 > ground state. A subtle splitting of the ground energy level with the state (predominantly), | Jz=±6 > is predicted. This paper provides better insight into the single-ion magnetic behavior of the Ho/Pt(111) system by helping to resolve the controversy concerning the Ho ground state. Experimental techniques with greater resolution powers are suggested for direct confirmation of this splitting and C3 v symmetry experienced by the Ho atom.

  4. Electronic ground state conformers of β-carotene and their role in ultrafast spectroscopy

    NASA Astrophysics Data System (ADS)

    Lukeš, Vladimír; Christensson, Niklas; Milota, Franz; Kauffmann, Harald F.; Hauer, Jürgen

    2011-04-01

    We present a study of ground state conformations of all-trans β-carotene using Density Functional Theory (DFT). To reproduce the carotenoid spectrum, the DFT approach was combined with the Multi-Reference Configuration Interaction. Our results show that the global minimum corresponds to an asymmetric structure where the β-ionone rings are twisted with respect to the polyene chain. The next higher-lying conformer is more s-cis symmetric and is populated at room temperature (30%). We discuss the relation of these conformers to S∗ and show that our model readily explains the temperature dependence and the narrowing of the ground state bleach at long population times.

  5. Meron ground state of Rashba spin-orbit-coupled dipolar bosons.

    PubMed

    Wilson, Ryan M; Anderson, Brandon M; Clark, Charles W

    2013-11-01

    We study the effects of dipolar interactions on a Bose-Einstein condensate with synthetically generated Rashba spin-orbit coupling. The dipolar interaction we consider includes terms that couple spin and orbital angular momentum in a way perfectly congruent with the single-particle Rashba coupling. We show that this internal spin-orbit coupling plays a crucial role in the rich ground-state phase diagram of the trapped condensate. In particular, we predict the emergence of a thermodynamically stable ground state with a meron spin configuration.

  6. Investigation of the ground state of the anisotropic extended Hubbard chain at weak coupling

    NASA Astrophysics Data System (ADS)

    Ding, Hanqin; Zhang, Jun

    2016-09-01

    We study a one-dimensional anisotropic extended Hubbard model, where the inter-site density (V) and exchange (J) interactions are spin-dependent. Use of bosonization and renormalization helps investigate phase diagram. At half filling, the ground state characterizes insulating phases. The spin-dependent repulsion leads to a bond-spin-density-wave (BSDW) phase. The antiferromagnetic exchange enhances the bond-order-wave (BOW) phase while weakens the charge-density-wave (CDW) phase. When J > 4 V, the BSDW and CDW phases disappear. Away from half filling, the ground state exhibits superconducting behavior. The anisotropic interactions have an important effect on the phase structures.

  7. Traces of Lorentz symmetry breaking in a hydrogen atom at ground state

    NASA Astrophysics Data System (ADS)

    Borges, L. H. C.; Barone, F. A.

    2016-02-01

    Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schrödinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector.

  8. On Asymptotic Stability in Energy Space of Ground States for Nonlinear Schrödinger Equations

    NASA Astrophysics Data System (ADS)

    Cuccagna, Scipio; Mizumachi, Tetsu

    2008-11-01

    We consider nonlinear Schrödinger equations iu_t +Δ u +β (|u|^2)u=0 , text{for} (t,x)in mathbb{R}× mathbb{R}^d, where d ≥ 3 and β is smooth. We prove that symmetric finite energy solutions close to orbitally stable ground states converge to a sum of a ground state and a dispersive wave as t → ∞ assuming the so called the Fermi Golden Rule (FGR) hypothesis. We improve the “sign condition” required in a recent paper by Gang Zhou and I.M.Sigal.

  9. Ground-state and finite-temperature energetics and topologies of germanium microclusters

    SciTech Connect

    Antonio, G.A.; Feuston, B.P.; Kalia, R.K.; Vashishta, P.

    1988-06-15

    We have investigated the ground-state and finite-temperature properties of Ge microclusters (N = 2 to 14) using molecular dynamics (MD) simulation along with the method of steepest-descent quench (SDQ). The interaction potential adopted is the three-body Stillinger--Weber potential as modified by Ding and Andersen for amorphous Ge. Our results indicate that the experimentally observed greater stability of certain cluster sizes can be explained by the topology and energetics of the clusters at finite temperature rather than by the binding energies of the ground-state structures.

  10. Optical pumping of metastable NH radicals into the paramagnetic ground state

    SciTech Connect

    Meerakker, Sebastiaan Y.T. van de; Mosk, Allard P.; Jongma, Rienk T.; Sartakov, Boris G.; Meijer, Gerard

    2003-09-01

    We here report on the optical pumping of both {sup 14}NH and {sup 15}NH radicals from the metastable a {sup 1}{delta} state into the X {sup 3}{sigma}{sup -} ground state in a molecular beam experiment. By inducing the hitherto unobserved spin-forbidden A {sup 3}{pi} <- a {sup 1}{delta} transition, followed by spontaneous emission to the X {sup 3}{sigma}{sup -} state, a unidirectional pathway for population transfer from the metastable state into the electronic ground state is obtained. The optical pumping scheme demonstrated here opens up the possibility to accumulate NH radicals in a magnetic or optical trap.

  11. Ground State of Magnetic Dipoles on a Two-Dimensional Lattice: Structural Phases in Complex Plasmas

    SciTech Connect

    Feldmann, J. D.; Kalman, G. J.; Hartmann, P.; Rosenberg, M.

    2008-02-29

    We study analytically and by molecular dynamics simulations the ground state configuration of a system of magnetic dipoles fixed on a two-dimensional lattice. We find different phases, in close agreement with previous results. Building on this result and on the minimum energy requirement we determine the equilibrium lattice configuration, the magnetic order (ferromagnetic versus antiferromagnetic), and the magnetic polarization direction of a system of charged mesoscopic particles with magnetic dipole moments, in the domain where the strong electrostatic coupling leads to a crystalline ground state. Orders of magnitudes of the parameters of the system relevant to possible future dusty plasma experiments are discussed.

  12. Ground state mass of 81Kr and the solar neutrino problem

    NASA Astrophysics Data System (ADS)

    Kouzes, R. T.; Lowry, M. M.; Bennett, C. L.

    1982-02-01

    The 81Br(3He,t)81Kr, reaction has been used to determine an improved value for the ground state mass of 81Kr. A comparison is made with 51V(3He,t)51Cr and the implications for calibration of the proposed bromine solar neutrino detector are presented. NUCLEAR REACTIONS 81Br(3He,t)81Kr, 51V(3He,t)51Cr, 87Rb(3He,t)87Sr, 85Rb(3He,t)85Sr, E(3He)=24.7 MeV; Q values measured, ground state 81Kr mass inferred.

  13. Ground states of spin-2 condensates in an external magnetic field

    SciTech Connect

    Zheng, G.-P.; Tong, Y.-G.; Wang, F.-L.

    2010-06-15

    The possible ground states of spin-2 Bose-Einstein condensates in an external magnetic field are obtained analytically and classified systematically according to the population of the condensed atoms at the hyperfine sublevels. It is shown that the atoms can populate simultaneously at four hyperfine sublevels in a weak magnetic field with only the linear Zeeman energy, in contrast to that in a stronger magnetic field with the quadratic Zeeman energy, where condensed atoms can at most populate at three hyperfine sublevels in the ground states. Any spin configuration we obtained will give a closed subspace in the order parameter space of the condensates.

  14. Ground-state properties of third-row elements with nonlocal density functionals

    SciTech Connect

    Bagno, P.; Jepsen, O.; Gunnarsson, O.

    1989-07-15

    The cohesive energy, the lattice parameter, and the bulk modulus of third-row elements are calculated using the Langreth-Mehl-Hu (LMH), the Perdew-Wang (PW), and the gradient expansion functionals. The PW functional is found to give somewhat better results than the LMH functional and both are found to typically remove half the errors in the local-spin-density (LSD) approximation, while the gradient expansion gives worse results than the local-density approximation. For Fe both the LMH and PW functionals correctly predict a ferromagnetic bcc ground state, while the LSD approximation and the gradient expansion predict a nonmagnetic fcc ground state.

  15. Dimerized ground state in the one-dimensional spin-1 boson Hubbard model

    SciTech Connect

    Apaja, Vesa; Syljuaasen, Olav F.

    2006-09-15

    We have investigated the one-dimensional spin-1 boson Hubbard model with antiferromagnetic interactions using quantum Monte Carlo methods. We obtain the shapes of the two lowest Mott lobes and show that the ground state within the lowest Mott lobe is dimerized. The results presented here are relevant for optically trapped antiferromagnetic spin-1 bosons. An experimental signature of the dimerized ground state is modulated Bragg peaks in the noise distribution of the atomic cloud obtained after switching off the trap. These Bragg peaks are located at wave vectors corresponding to half-integer multiples of the reciprocal wave vector of the optical lattice.

  16. Ground state proton radioactivity from 121Pr: when was this exotic nuclear decay mode first discovered?

    PubMed

    Robinson, A P; Woods, P J; Seweryniak, D; Davids, C N; Carpenter, M P; Hecht, A A; Peterson, D; Sinha, S; Walters, W B; Zhu, S

    2005-07-15

    Ground-state proton radioactivity has been identified from 121Pr. A transition with a proton energy of E(p)=882(10) keV [Q(p)=900(10) keV] and half-life t(1/2)=10(+6)(-3) ms has been observed and is assigned to the decay of a highly prolate deformed 3/2(+) or 3/2(-) Nilsson state. The present result is found to be incompatible with a previously reported observation of ground-state proton radioactivity from 121Pr, which would have represented the discovery of this phenomenon.

  17. Preparing Ground States of Quantum Many-Body Systems on a Quantum Computer

    SciTech Connect

    Poulin, David; Wocjan, Pawel

    2009-04-03

    Preparing the ground state of a system of interacting classical particles is an NP-hard problem. Thus, there is in general no better algorithm to solve this problem than exhaustively going through all N configurations of the system to determine the one with lowest energy, requiring a running time proportional to N. A quantum computer, if it could be built, could solve this problem in time {radical}(N). Here, we present a powerful extension of this result to the case of interacting quantum particles, demonstrating that a quantum computer can prepare the ground state of a quantum system as efficiently as it does for classical systems.

  18. Rovibrational constants of the ground state and v8 = 1 state of 13C2HD3 by high-resolution FTIR spectroscopy

    NASA Astrophysics Data System (ADS)

    Ng, L. L.; Tan, T. L.

    2016-06-01

    The Fourier transform infrared (FTIR) spectrum of the c-type ν8 band of 13C2HD3 was recorded for the first time at a unapodized resolution of 0.0063 cm-1 in the wavenumber region of 830-1000 cm-1. Through the fitting of a total of 1057 assigned infrared transitions using Watson's A-reduced Hamiltonian in the Ir representation, rovibrational constants for the upper state (v8 = 1) up to five quartic centrifugal distortion terms were derived for the first time with a root-mean-square (rms) deviation of 0.00073 cm-1. The band center of ν8 of 13C2HD3 was found to be 913.011021(55) cm-1. Ground state rovibrational constants up to five quartic terms of 13C2HD3 were also determined from a fit of 453 ground state combination-differences from the present infrared measurements with an rms deviation of 0.00072 cm-1 for the first time. The uncertainty of the measured infrared lines was estimated to be ±0.0012 cm-1. From the ground state rotational constants, the inertial defect of 13C2HD3 was calculated to be 0.06973(16) uÅ2, showing the high planarity of the molecule.

  19. A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

    SciTech Connect

    Delahaye, Thibault Rey, Michaël Tyuterev, Vladimir G.; Nikitin, Andrei; Szalay, Péter G.

    2014-09-14

    In this paper we report a new ground state potential energy surface for ethylene (ethene) C{sub 2}H{sub 4} obtained from extended ab initio calculations. The coupled-cluster approach with the perturbative inclusion of the connected triple excitations CCSD(T) and correlation consistent polarized valence basis set cc-pVQZ was employed for computations of electronic ground state energies. The fit of the surface included 82 542 nuclear configurations using sixth order expansion in curvilinear symmetry-adapted coordinates involving 2236 parameters. A good convergence for variationally computed vibrational levels of the C{sub 2}H{sub 4} molecule was obtained with a RMS(Obs.–Calc.) deviation of 2.7 cm{sup −1} for fundamental bands centers and 5.9 cm{sup −1} for vibrational bands up to 7800 cm{sup −1}. Large scale vibrational and rotational calculations for {sup 12}C{sub 2}H{sub 4}, {sup 13}C{sub 2}H{sub 4}, and {sup 12}C{sub 2}D{sub 4} isotopologues were performed using this new surface. Energy levels for J = 20 up to 6000 cm{sup −1} are in a good agreement with observations. This represents a considerable improvement with respect to available global predictions of vibrational levels of {sup 13}C{sub 2}H{sub 4} and {sup 12}C{sub 2}D{sub 4} and rovibrational levels of {sup 12}C{sub 2}H{sub 4}.

  20. Fourier transform far infrared spectrum of CD 3OD: detailed analysis in the torsional ground state

    NASA Astrophysics Data System (ADS)

    Mukhopadhyay, Indranath; Duan, Yun-Bo; Klee, Stefan

    2004-06-01

    High resolution Fourier transform (FT) far infrared (FIR) spectra of CD 3OD isotopomer of methanol have been measured in the range 20-350 cm -1 at a resolution of 0.0017 cm -1 using a Bruker spectrometer. The spectra were recorded in various runs at pressure in the range of 0.2-0.8 mbar both at room temperature and at -60 °C. The spectra show complicated splitting due to strong torsional-rotational interactions in the molecule. Detailed assignments have been achieved mainly for the torsional ground state levels. The assigned transition wavenumbers along with the previously known microwave (MW) [J. Chem. Phys. 23 (1955) 1195; J. Chem. Phys. 56 (1972) 5887; Spectrochim. Acta A 54 (1998) 1375], and recently measured millimeter-wave (MMW) lines [I. Mukhopadhyay, R.A.H. Butler, F.C. DeLucia, E. Herbst, in preparation], were fit to an eighth order Hamiltonian [J. Chem. Phys. 104 (1996) 3914; J. Chem. Phys. 110 (1999) 927; J. Mol. Spectrosc. 193 (1999) 418; Chem. Phys. 263 (2001) 263; Chem. Phys. 257 (2000) 91; Chem. Phys. 280 (2002) 119; Chem. Phys. (2003) in press] with 62 varied parameters. The data set consisted of a total of 3211 transitions with 2959 FIR transitions from the ground torsional state with rotational angular momentum K ranging from 0 to 19 and J ranging from 0 to 45, and 237 MW and MMW transitions. The fit converged with a standard deviation of 0.0007 cm -1 for the FIR component of the data and the standard deviation for the MW and MMW transitions was 560 kHz. The standard deviation for the FIR lines is well compared with the estimated experimental accuracy of 0.0002 cm -1 for clean unblended lines. Here we report the actual measured wavenumbers with their assignments, some of these were not included in the fit. The complete data set fitted is not included here for the sake of economy of space but can be obtained from IM.

  1. Progressive Transformation between Two Magnetic Ground States for One Crystal Structure of a Chiral Molecular Magnet.

    PubMed

    Li, Li; Nishihara, Sadafumi; Inoue, Katsuya; Kurmoo, Mohamedally

    2016-03-21

    We report the exceptional observation of two different magnetic ground states (MGS), spin glass (SG, T(B) = 7 K) and ferrimagnet (FI, T(C) = 18 K), for one crystal structure of [{Mn(II)(D/L-NH2ala)}3{Mn(III)(CN)6}]·3H2O obtained from [Mn(CN)6](3-) and D/L-aminoalanine, in contrast to one MGS for [{Mn(II)(L-NH2ala)}3{Cr(III)(CN)6}]·3H2O. They consist of three Mn(NH2ala) helical chains bridged by M(III)(CN)6 to give the framework with disordered water molecules in channels and between the M(III)(CN)6. Both MGS are characterized by a negative Weiss constant, bifurcation in ZFC-FC magnetizations, blocking of the moments, both components of the ac susceptibilities, and hysteresis. They differ in the critical temperatures, absolute magnetization for 5 Oe FC (lack of spontaneous magnetization for the SG), and the shapes of the hysteresis and coercive fields. While isotropic pressure increases both T(crit) and the magnetizations linearly and reversibly in each case, dehydration progressively transforms the FI into the SG as followed by concerted in situ magnetic measurements and single-crystal diffraction. The relative strengths of the two moderate Mn(III)-CN-Mn(II) antiferromagnetic (J1 and J2), the weak Mn(II)-OCO-Mn(II) (J3), and Dzyaloshinkii-Moriya antisymmetric (DM) interactions generate the two sets of characters. Examination of the bond lengths and angles for several crystals and their corresponding magnetic properties reveals a correlation between the distortion of Mn(III)(CN)6 and the MGS. SG is favored by higher magnetic anisotropy by less distorted Mn(III)(CN)6 in good accordance with the Mn-Cr system. This conclusion is also born out of the magnetization measurements on orientated single crystals with fields parallel and perpendicular to the unique c axis of the hexagonal space group. PMID:26893217

  2. Efficient numerical methods for computing ground states of spin-1 Bose–Einstein condensates based on their characterizations

    SciTech Connect

    Bao, Weizhu; Chern, I-Liang; Zhang, Yanzhi

    2013-11-15

    In this paper, we propose efficient numerical methods for computing ground states of spin-1 Bose–Einstein condensates (BECs) with/without the Ioffe–Pritchard magnetic field B(x). When B(x)≠0, a numerical method is introduced to compute the ground states and it is also applied to study properties of ground states. Numerical results suggest that the densities of m{sub F}=±1 components in ground states are identical for any nonzero B(x). In particular, if B(x)≡B≠0 is a constant, the ground states satisfy the single-mode approximation. When B(x)≡0, efficient and simpler numerical methods are presented to solve the ground states of spin-1 BECs based on their ferromagnetic/antiferromagnetic characterizations. Numerical simulations show that our methods are more efficient than those in the literature. In addition, some conjectures are made from our numerical observations.

  3. Mass coefficient and Grodzins relation for the ground-state band and {gamma} band

    SciTech Connect

    Jolos, R. V.; Brentano, P. von

    2006-12-15

    It is shown that the available experimental data on the energies of the first and the {gamma}-vibrational 2{sup +} states and the reduced E2 transition probabilities from these states to the ground state require for the explanation significantly different values of the mass coefficients for the rotational motion and {gamma}-vibrations.

  4. Reactive ground-state pathways are not ubiquitous in red/green cyanobacteriochromes.

    PubMed

    Chang, Che-Wei; Gottlieb, Sean M; Kim, Peter W; Rockwell, Nathan C; Lagarias, J Clark; Larsen, Delmar S

    2013-09-26

    Recent characterization of the red/green cyanobacteriochrome (CBCR) NpR6012g4 revealed a high quantum yield for its forward photoreaction [J. Am. Chem. Soc. 2012, 134, 130-133] that was ascribed to the activity of hidden, productive ground-state intermediates. The dynamics of the pathways involving these ground-state intermediates was resolved with femtosecond dispersed pump-dump-probe spectroscopy, the first such study reported for any CBCR. To address the ubiquity of such second-chance initiation dynamics (SCID) in CBCRs, we examined the closely related red/green CBCR NpF2164g6 from Nostoc punctiforme. Both NpF2164g6 and NpR6012g4 use phycocyanobilin as the chromophore precursor and exhibit similar excited-state dynamics. However, NpF2164g6 exhibits a lower quantum yield of 32% for the generation of the isomerized Lumi-R primary photoproduct, compared to 40% for NpR6012g4. This difference arises from significantly different ground-state dynamics between the two proteins, with the SCID mechanism deactivated in NpF2164g6. We present an integrated inhomogeneous target model that self-consistently fits the pump-probe and pump-dump-probe signals for both forward and reverse photoreactions in both proteins. This work demonstrates that reactive ground-state intermediates are not ubiquitous phenomena in CBCRs. PMID:23725062

  5. Polarization memory in the nonpolar magnetic ground state of multiferroic CuFeO2

    NASA Astrophysics Data System (ADS)

    Beilsten-Edmands, J.; Magorrian, S. J.; Foronda, F. R.; Prabhakaran, D.; Radaelli, P. G.; Johnson, R. D.

    2016-10-01

    We investigate polarization memory effects in single-crystal CuFeO2, which has a magnetically induced ferroelectric phase at low temperatures and applied B fields between 7.5 and 13 T. Following electrical poling of the ferroelectric phase, we find that the nonpolar collinear antiferromagnetic ground state at B =0 T retains a strong memory of the polarization magnitude and direction, such that upon reentering the ferroelectric phase a net polarization of comparable magnitude to the initial polarization is recovered in the absence of external bias. This memory effect is very robust: in pulsed-magnetic-field measurements, several pulses into the ferroelectric phase with reverse bias are required to switch the polarization direction, with significant switching only seen after the system is driven out of the ferroelectric phase and ground state either magnetically (by application of B >13 T) or thermally. The memory effect is also largely insensitive to the magnetoelastic domain composition, since no change in the memory effect is observed for a sample driven into a single-domain state by application of stress in the [1 1 ¯0 ] direction. On the basis of Monte Carlo simulations of the ground-state spin configurations, we propose that the memory effect is due to the existence of helical domain walls within the nonpolar collinear antiferromagnetic ground state, which would retain the helicity of the polar phase for certain magnetothermal histories.

  6. Green's function Monte Carlo calculation for the ground state of helium trimers

    SciTech Connect

    Cabral, F.; Kalos, M.H.

    1981-02-01

    The ground state energy of weakly bound boson trimers interacting via Lennard-Jones (12,6) pair potentials is calculated using a Monte Carlo Green's Function Method. Threshold coupling constants for self binding are obtained by extrapolation to zero binding.

  7. Magnetic ground state of an individual Fe2+ ion in strained semiconductor nanostructure

    PubMed Central

    Smoleński, T.; Kazimierczuk, T.; Kobak, J.; Goryca, M.; Golnik, A.; Kossacki, P.; Pacuski, W.

    2016-01-01

    Single impurities with nonzero spin and multiple ground states offer a degree of freedom that can be utilized to store the quantum information. However, Fe2+ dopant is known for having a single nondegenerate ground state in the bulk host semiconductors and thus is of little use for spintronic applications. Here we show that the well-established picture of Fe2+ spin configuration can be modified by subjecting the Fe2+ ion to high strain, for example, produced by lattice mismatched epitaxial nanostructures. Our analysis reveals that high strain induces qualitative change in the ion energy spectrum and results in nearly doubly degenerate ground state with spin projection Sz=±2. We provide an experimental proof of this concept using a new system: a strained epitaxial quantum dot containing individual Fe2+ ion. Magnetic character of the Fe2+ ground state in a CdSe/ZnSe dot is revealed in photoluminescence experiments by exploiting a coupling between a confined exciton and the single-iron impurity. We also demonstrate that the Fe2+ spin can be oriented by spin-polarized excitons, which opens a possibility of using it as an optically controllable two-level system free of nuclear spin fluctuations. PMID:26818580

  8. Effect of spin-orbit coupling on the ground state structure of mercury

    NASA Astrophysics Data System (ADS)

    Mishra, Vinayak; Gyanchandani, Jyoti; Chaturvedi, Shashank; Sikka, S. K.

    2014-05-01

    Near zero kelvin ground state structure of mercury is the body centered tetragonal (BCT) structure (β Hg). However, in all previously reported density functional theory (DFT) calculations, either the rhombohedral or the HCP structure has been found to be the ground state structure. Based on the previous calculations it was predicted that the correct treatment of the SO effects would improve the result. We have performed FPLAPW calculations, with and without inclusion of the SO coupling, for determining the ground state structure. These calculations determine rhombohedral structure as the ground state structure instead of BCT structure. The calculations, without inclusion of SO effect, predict that the energies of rhombohedral and BCT structures are very close to each other but the energy of rhombohedral structure is lower than that of BCT structure at ambient as well as high pressure. On the contrary, the SO calculations predict that though at ambient conditions the rhombohedral structure is the stable structure but on applying a pressure of 3.2 GPa, the BCT structure becomes stable. Hence, instead of predicting the stability of BCT structure at zero pressure, the SO calculations predict its stability at 3.2 GPa. This small disagreement is expected when the energy differences between the structures are small.

  9. Magnetostriction-driven ground-state stabilization in 2H perovskites

    NASA Astrophysics Data System (ADS)

    Porter, D. G.; Senn, M. S.; Khalyavin, D. D.; Cortese, A.; Waterfield-Price, N.; Radaelli, P. G.; Manuel, P.; zur-Loye, H.-C.; Mazzoli, C.; Bombardi, A.

    2016-10-01

    The magnetic ground state of Sr3A RuO6 , with A =(Li ,Na ) , is studied using neutron diffraction, resonant x-ray scattering, and laboratory characterization measurements of high-quality crystals. Combining these results allows us to observe the onset of long-range magnetic order and distinguish the symmetrically allowed magnetic models, identifying in-plane antiferromagnetic moments and a small ferromagnetic component along the c axis. While the existence of magnetic domains masks the particular in-plane direction of the moments, it has been possible to elucidate the ground state using symmetry considerations. We find that due to the lack of local anisotropy, antisymmetric exchange interactions control the magnetic order, first through structural distortions that couple to in-plane antiferromagnetic moments and second through a high-order magnetoelastic coupling that lifts the degeneracy of the in-plane moments. The symmetry considerations used to rationalize the magnetic ground state are very general and will apply to many systems in this family, such as Ca3A RuO6 , with A =(Li ,Na ) , and Ca3LiOsO6 whose magnetic ground states are still not completely understood.

  10. Massless ground state for a compact SU (2) matrix model in 4D

    NASA Astrophysics Data System (ADS)

    Boulton, Lyonell; Garcia del Moral, Maria Pilar; Restuccia, Alvaro

    2015-09-01

    We show the existence and uniqueness of a massless supersymmetric ground state wavefunction of a SU (2) matrix model in a bounded smooth domain with Dirichlet boundary conditions. This is a gauge system and we provide a new framework to analyze the quantum spectral properties of this class of supersymmetric matrix models subject to constraints which can be generalized for arbitrary number of colors.

  11. Lossless anomalous dispersion and an inversionless gain doublet via dressed interacting ground states

    SciTech Connect

    Weatherall, James Owen; Search, Christopher P.

    2010-02-15

    Transparent media exhibiting anomalous dispersion have been of considerable interest since Wang, Kuzmich, and Dogariu [Nature 406, 277 (2000)] first observed light propagate with superluminal and negative group velocities without absorption. Here, we propose an atomic model exhibiting these properties, based on a generalization of amplification without inversion in a five-level dressed interacting ground-state system. The system consists of a {Lambda} atom prepared as in standard electromagnetically induced transparency (EIT), with two additional metastable ground states coupled to the {Lambda} atom ground states by two rf-microwave fields. We consider two configurations by which population is incoherently pumped into the ground states of the atom. Under appropriate circumstances, we predict a pair of new gain lines with tunable width, separation, and height. Between these lines, absorption vanishes but dispersion is large and anomalous. The system described here is a significant improvement over other proposals in the anomalous dispersion literature in that it permits additional coherent control over the spectral properties of the anomalous region, including a possible 10{sup 4}-fold increase over the group delay observed by Wang, Kuzmich, and Dogariu.

  12. A projection gradient method for computing ground state of spin-2 Bose–Einstein condensates

    SciTech Connect

    Wang, Hanquan

    2014-10-01

    In this paper, a projection gradient method is presented for computing ground state of spin-2 Bose–Einstein condensates (BEC). We first propose the general projection gradient method for solving energy functional minimization problem under multiple constraints, in which the energy functional takes real functions as independent variables. We next extend the method to solve a similar problem, where the energy functional now takes complex functions as independent variables. We finally employ the method into finding the ground state of spin-2 BEC. The key of our method is: by constructing continuous gradient flows (CGFs), the ground state of spin-2 BEC can be computed as the steady state solution of such CGFs. We discretized the CGFs by a conservative finite difference method along with a proper way to deal with the nonlinear terms. We show that the numerical discretization is normalization and magnetization conservative and energy diminishing. Numerical results of the ground state and their energy of spin-2 BEC are reported to demonstrate the effectiveness of the numerical method.

  13. Ground-state properties of small-size nonlinear dynamical lattices

    NASA Astrophysics Data System (ADS)

    Buonsante, P.; Kevrekidis, P. G.; Penna, V.; Vezzani, A.

    2007-01-01

    We investigate the ground state of a system of interacting particles in small nonlinear lattices with M⩾3 sites, using as a prototypical example the discrete nonlinear Schrödinger equation that has been recently used extensively in the contexts of nonlinear optics of waveguide arrays and Bose-Einstein condensates in optical lattices. We find that, in the presence of attractive interactions, the dynamical scenario relevant to the ground-state and the lowest-energy modes of such few-site nonlinear lattices reveals a variety of nontrivial features that are absent in the large/infinite lattice limits: the single-pulse solution and the uniform solution are found to coexist in a finite range of the lattice intersite coupling where, depending on the latter, one of them represents the ground state; in addition, the single-pulse mode does not even exist beyond a critical parametric threshold. Finally, the onset of the ground-state (modulational) instability appears to be intimately connected with a nonstandard (“double transcritical”) type of bifurcation that, to the best of our knowledge, has not been reported previously in other physical systems.

  14. Generalized isotropic Lipkin-Meshkov-Glick models: ground state entanglement and quantum entropies

    NASA Astrophysics Data System (ADS)

    Carrasco, José A.; Finkel, Federico; González-López, Artemio; Rodríguez, Miguel A.; Tempesta, Piergiulio

    2016-03-01

    We introduce a new class of generalized isotropic Lipkin-Meshkov-Glick models with \\text{su}(m+1) spin and long-range non-constant interactions, whose non-degenerate ground state is a Dicke state of \\text{su}(m+1) type. We evaluate in closed form the reduced density matrix of a block of L spins when the whole system is in its ground state, and study the corresponding von Neumann and Rényi entanglement entropies in the thermodynamic limit. We show that both of these entropies scale as alog L when L tends to infinity, where the coefficient a is equal to (m  -  k)/2 in the ground state phase with k vanishing \\text{su}(m+1) magnon densities. In particular, our results show that none of these generalized Lipkin-Meshkov-Glick models are critical, since when L\\to ∞ their Rényi entropy R q becomes independent of the parameter q. We have also computed the Tsallis entanglement entropy of the ground state of these generalized \\text{su}(m+1) Lipkin-Meshkov-Glick models, finding that it can be made extensive by an appropriate choice of its parameter only when m-k≥slant 3 . Finally, in the \\text{su}(3) case we construct in detail the phase diagram of the ground state in parameter space, showing that it is determined in a simple way by the weights of the fundamental representation of \\text{su}(3) . This is also true in the \\text{su}(m+1) case; for instance, we prove that the region for which all the magnon densities are non-vanishing is an (m  +  1)-simplex in {{{R}}m} whose vertices are the weights of the fundamental representation of \\text{su}(m+1) .

  15. Ground state destabilization from a positioned general base in the ketosteroid isomerase active site.

    PubMed

    Ruben, Eliza A; Schwans, Jason P; Sonnett, Matthew; Natarajan, Aditya; Gonzalez, Ana; Tsai, Yingssu; Herschlag, Daniel

    2013-02-12

    We compared the binding affinities of ground state analogues for bacterial ketosteroid isomerase (KSI) with a wild-type anionic Asp general base and with uncharged Asn and Ala in the general base position to provide a measure of potential ground state destabilization that could arise from the close juxtaposition of the anionic Asp and hydrophobic steroid in the reaction's Michaelis complex. The analogue binding affinity increased ~1 order of magnitude for the Asp38Asn mutation and ~2 orders of magnitude for the Asp38Ala mutation, relative to the affinity with Asp38, for KSI from two sources. The increased level of binding suggests that the abutment of a charged general base and a hydrophobic steroid is modestly destabilizing, relative to a standard state in water, and that this destabilization is relieved in the transition state and intermediate in which the charge on the general base has been neutralized because of proton abstraction. Stronger binding also arose from mutation of Pro39, the residue adjacent to the Asp general base, consistent with an ability of the Asp general base to now reorient to avoid the destabilizing interaction. Consistent with this model, the Pro mutants reduced or eliminated the increased level of binding upon replacement of Asp38 with Asn or Ala. These results, supported by additional structural observations, suggest that ground state destabilization from the negatively charged Asp38 general base provides a modest contribution to KSI catalysis. They also provide a clear illustration of the well-recognized concept that enzymes evolve for catalytic function and not, in general, to maximize ground state binding. This ground state destabilization mechanism may be common to the many enzymes with anionic side chains that deprotonate carbon acids.

  16. Preparing ground states of quantum many-body systems on a quantum computer

    NASA Astrophysics Data System (ADS)

    Poulin, David

    2009-03-01

    The simulation of quantum many-body systems is a notoriously hard problem in condensed matter physics, but it could easily be handled by a quantum computer [4,1]. There is however one catch: while a quantum computer can naturally implement the dynamics of a quantum system --- i.e. solve Schr"odinger's equation --- there was until now no general method to initialize the computer in a low-energy state of the simulated system. We present a quantum algorithm [5] that can prepare the ground state and thermal states of a quantum many-body system in a time proportional to the square-root of its Hilbert space dimension. This is the same scaling as required by the best known algorithm to prepare the ground state of a classical many-body system on a quantum computer [3,2]. This provides strong evidence that for a quantum computer, preparing the ground state of a quantum system is in the worst case no more difficult than preparing the ground state of a classical system. 1 D. Aharonov and A. Ta-Shma, Adiabatic quantum state generation and statistical zero knowledge, Proc. 35th Annual ACM Symp. on Theo. Comp., (2003), p. 20. F. Barahona, On the computational complexity of ising spin glass models, J. Phys. A. Math. Gen., 15 (1982), p. 3241. C. H. Bennett, E. Bernstein, G. Brassard, and U. Vazirani, Strengths and weaknessess of quantum computing, SIAM J. Comput., 26 (1997), pp. 1510--1523, quant-ph/9701001. S. Lloyd, Universal quantum simulators, Science, 273 (1996), pp. 1073--1078. D. Poulin and P. Wocjan, Preparing ground states of quantum many-body systems on a quantum computer, 2008, arXiv:0809.2705.

  17. Three-body correlations in the ground-state decay of 26O

    NASA Astrophysics Data System (ADS)

    Kohley, Z.; Baumann, T.; Christian, G.; DeYoung, P. A.; Finck, J. E.; Frank, N.; Luther, B.; Lunderberg, E.; Jones, M.; Mosby, S.; Smith, J. K.; Spyrou, A.; Thoennessen, M.

    2015-03-01

    Background: Theoretical calculations have shown that the energy and angular correlations in the three-body decay of the two-neutron unbound 26O can provide information on the ground-state wave function, which has been predicted to have a dineutron configuration and 2 n halo structure. Purpose: To use the experimentally measured three-body correlations to gain insight into the properties of 26O , including the decay mechanism and ground-state resonance energy. Method: 26O was produced in a one-proton knockout reaction from 27F and the 24O+n +n decay products were measured using the MoNA-Sweeper setup. The three-body correlations from the 26O ground-state resonance decay were extracted. The experimental results were compared to Monte Carlo simulations in which the resonance energy and decay mechanism were varied. Results: The measured three-body correlations were well reproduced by the Monte Carlo simulations but were not sensitive to the decay mechanism due to the experimental resolutions. However, the three-body correlations were found to be sensitive to the resonance energy of 26O . A 1 σ upper limit of 53 keV was extracted for the ground-state resonance energy of 26O . Conclusions: Future attempts to measure the three-body correlations from the ground-state decay of 26O will be very challenging due to the need for a precise measurement of the 24O momentum at the reaction point in the target.

  18. Ground states at the filling factors ν = 7 / 3 and 8 / 3 in the second Landau level

    NASA Astrophysics Data System (ADS)

    Ito, Toru; Shibata, Naokazu; Nomura, Kentaro; Department of Physics, Tohoku University Team

    2013-03-01

    The Laughlin state successfully describe the fractional quantum Hall state at ν = 1 / 3 in the lowest Landau level. However, it is known that the Laughlin wavefunction has little overlap with the ground state wavefunction at ν = 7 / 3 in the second Landau level. The ground states at ν = 7 / 3 and 8 / 3 are still unknown.To determine the ground states at these fillings, we use the exact diagonalization method and density-matrix renormalization group (DMRG) method. We calculate overlaps between the ground state and the trial wavefunctions, the ground state energies, and the ground-state pair-correlation functions. We find that the ground state wavefunction at ν = 8 / 3 have very high overlap between the parafermion state, and the ground state energy of the parafermion state is lower than that of the Laughlin state. Further, the short-range structures of pair-correlation functions are significantly different from that of the Lauglin state.From these results, we consider that the parafermion state is a strong candidate of the ground state at ν = 7 / 3 and ν = 8 / 3 .

  19. Mobilities of ground-state and metastable O/+/, O2/+/, O/2+/, and O2/2+/ ions in helium and neon

    NASA Astrophysics Data System (ADS)

    Johnsen, R.; Biondi, M. A.; Hayashi, M.

    1982-09-01

    The ionic mobilities of O(+), O2(+), O(2+), and O2(2+) in helium and neon have been measured using a selected-ion drift apparatus (SIDA). It is found that the mobilities of both O(+) and O2(+) ions in the metastable states (2D or 4Pi u) are measurably smaller than those of the same ions carried out by using known, state-selective ion-molecule reactions. A similar mobility differentiation of ground-state and metastable ions was not observed for the O(2+) and O2(2+) ions.

  20. Many-body Green's function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

    NASA Astrophysics Data System (ADS)

    Säkkinen, Niko; Peng, Yang; Appel, Heiko; van Leeuwen, Robert

    2015-12-01

    We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is strongly correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.

  1. Many-body Green’s function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

    SciTech Connect

    Säkkinen, Niko; Leeuwen, Robert van; Peng, Yang; Appel, Heiko

    2015-12-21

    We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is strongly correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.

  2. Triple quantum filtered spectroscopy of homonuclear three spin-1/2 systems employing isotropic mixing

    NASA Astrophysics Data System (ADS)

    Kirwai, Amey; Chandrakumar, N.

    2016-08-01

    We report the design and performance evaluation of novel pulse sequences for triple quantum filtered spectroscopy in homonuclear three spin-1/2 systems, employing isotropic mixing (IM) to excite triple quantum coherence (TQC). Our approach involves the generation of combination single quantum coherences (cSQC) from antisymmetric longitudinal or transverse magnetization components employing isotropic mixing (IM). cSQC's are then converted to TQC by a selective 180° pulse on one of the spins. As IM ideally causes magnetization to evolve under the influence of the spin coupling Hamiltonian alone, TQC is generated at a faster rate compared to sequences involving free precession. This is expected to be significant when the spins have large relaxation rates. Our approach is demonstrated experimentally by TQC filtered 1D spectroscopy on a 1H AX2 system (propargyl bromide in the presence of a paramagnetic additive), as well as a 31P linear AMX system (ATP in agar gel). The performance of the IM-based sequences for TQC excitation are compared against the standard three pulse sequence (Ernst et al., 1987) and an AX2 spin pattern recognition sequence (Levitt and Ernst, 1983). The latter reaches the unitary bound on TQC preparation efficiency starting from thermal equilibrium in AX2 systems, not considering relaxation. It is shown that in systems where spins relax rapidly, the new IM-based sequences indeed perform significantly better than the above two known TQC excitation sequences, the sensitivity enhancement being especially pronounced in the case of the proton system investigated. An overview of the differences in relaxation behavior is presented for the different approaches. Applications are envisaged to Overhauser DNP experiments and to in vivo NMR.

  3. Comparison of double-quantum NMR normalization schemes to measure homonuclear dipole-dipole interactions

    SciTech Connect

    Saalwächter, Kay

    2014-08-14

    A recent implementation of a double-quantum (DQ) recoupling solid-state NMR experiment, dubbed DQ-DRENAR, provides a quantitative measure of homonuclear dipole-dipole coupling constants in multispin-1/2 systems. It was claimed to be more robust than another, previously known experiment relying on the recording of point-by-point normalized DQ build-up curves. Focusing on the POST-C7 and BaBa-xy16 DQ pulse sequences, I here present an in-depth comparison of both approaches based upon spin-dynamics simulations, stressing that they are based upon very similar principles and that they are largely equivalent when no imperfections are present. With imperfections, it is found that DQ-DRENAR/POST-C7 does not fully compensate for additional signal dephasing related to chemical shifts (CS) and their anisotropy (CSA), which over-compensates the intrinsic CS(A)-related efficiency loss of the DQ Hamiltonian and leads to an apparent cancellation effect. The simulations further show that the CS(A)-related dephasing in DQ-DRENAR can be removed by another phase cycle step or an improved super-cycled wideband version. Only the latter, or the normalized DQ build-up, are unaffected by CS(A)-related signal loss and yield clean pure dipolar-coupling information subject to unavoidable, pulse sequence specific performance reduction related to higher-order corrections of the dipolar DQ Hamiltonian. The intrinsically super-cycled BaBa-xy16 is shown to exhibit virtually no CS(A) related imperfection terms, but its dipolar performance is somewhat more challenged by CS(A) effects than POST-C7, which can however be compensated when applied at very fast MAS (>50 kHz). Practically, DQ-DRENAR uses a clever phase cycle separation to achieve a significantly shorter experimental time, which can also be beneficially employed in normalized DQ build-up experiments.

  4. Comparison of double-quantum NMR normalization schemes to measure homonuclear dipole-dipole interactions

    NASA Astrophysics Data System (ADS)

    Saalwächter, Kay

    2014-08-01

    A recent implementation of a double-quantum (DQ) recoupling solid-state NMR experiment, dubbed DQ-DRENAR, provides a quantitative measure of homonuclear dipole-dipole coupling constants in multispin-1/2 systems. It was claimed to be more robust than another, previously known experiment relying on the recording of point-by-point normalized DQ build-up curves. Focusing on the POST-C7 and BaBa-xy16 DQ pulse sequences, I here present an in-depth comparison of both approaches based upon spin-dynamics simulations, stressing that they are based upon very similar principles and that they are largely equivalent when no imperfections are present. With imperfections, it is found that DQ-DRENAR/POST-C7 does not fully compensate for additional signal dephasing related to chemical shifts (CS) and their anisotropy (CSA), which over-compensates the intrinsic CS(A)-related efficiency loss of the DQ Hamiltonian and leads to an apparent cancellation effect. The simulations further show that the CS(A)-related dephasing in DQ-DRENAR can be removed by another phase cycle step or an improved super-cycled wideband version. Only the latter, or the normalized DQ build-up, are unaffected by CS(A)-related signal loss and yield clean pure dipolar-coupling information subject to unavoidable, pulse sequence specific performance reduction related to higher-order corrections of the dipolar DQ Hamiltonian. The intrinsically super-cycled BaBa-xy16 is shown to exhibit virtually no CS(A) related imperfection terms, but its dipolar performance is somewhat more challenged by CS(A) effects than POST-C7, which can however be compensated when applied at very fast MAS (>50 kHz). Practically, DQ-DRENAR uses a clever phase cycle separation to achieve a significantly shorter experimental time, which can also be beneficially employed in normalized DQ build-up experiments.

  5. Ground state destabilization by anionic nucleophiles contributes to the activity of phosphoryl transfer enzymes.

    PubMed

    Andrews, Logan D; Fenn, Tim D; Herschlag, Daniel

    2013-07-01

    Enzymes stabilize transition states of reactions while limiting binding to ground states, as is generally required for any catalyst. Alkaline Phosphatase (AP) and other nonspecific phosphatases are some of Nature's most impressive catalysts, achieving preferential transition state over ground state stabilization of more than 10²²-fold while utilizing interactions with only the five atoms attached to the transferred phosphorus. We tested a model that AP achieves a portion of this preference by destabilizing ground state binding via charge repulsion between the anionic active site nucleophile, Ser102, and the negatively charged phosphate monoester substrate. Removal of the Ser102 alkoxide by mutation to glycine or alanine increases the observed Pi affinity by orders of magnitude at pH 8.0. To allow precise and quantitative comparisons, the ionic form of bound P(i) was determined from pH dependencies of the binding of Pi and tungstate, a P(i) analog lacking titratable protons over the pH range of 5-11, and from the ³¹P chemical shift of bound P(i). The results show that the Pi trianion binds with an exceptionally strong femtomolar affinity in the absence of Ser102, show that its binding is destabilized by ≥10⁸-fold by the Ser102 alkoxide, and provide direct evidence for ground state destabilization. Comparisons of X-ray crystal structures of AP with and without Ser102 reveal the same active site and P(i) binding geometry upon removal of Ser102, suggesting that the destabilization does not result from a major structural rearrangement upon mutation of Ser102. Analogous Pi binding measurements with a protein tyrosine phosphatase suggest the generality of this ground state destabilization mechanism. Our results have uncovered an important contribution of anionic nucleophiles to phosphoryl transfer catalysis via ground state electrostatic destabilization and an enormous capacity of the AP active site for specific and strong recognition of the phosphoryl group in

  6. Lowering of ground state induced by core-shell structure in strontium titanate

    NASA Astrophysics Data System (ADS)

    Kiat, J. M.; Hehlen, B.; Anoufa, M.; Bogicevic, C.; Curfs, C.; Boyer, B.; Al-Sabbagh, M.; Porcher, F.; Al-Zein, A.

    2016-04-01

    A new ground state of textbook compound strontium titanate (SrTi O3) is obtained by inducing a specific core-shell structure of the particles. Using a combination of high energy synchrotron and neutron diffraction, we demonstrate a lowering of the ferroelastic ground state towards a new antiferrodistortive phase, accompanied with strong shifts of the critical temperature. This new phase is discussed within the Landau theory and compared with the situation in thin films and during pressure experiments. The crucial competition between particle shape anisotropy, surface tension, and shear strain is analyzed. Inducing a specific core-shell structure is therefore an easy way to tailor structural properties and to stabilize new phases that cannot exist in bulk material, just like film deposition on a substrate.

  7. Phase diagram of quantum critical system via local convertibility of ground state

    PubMed Central

    Liu, Si-Yuan; Quan, Quan; Chen, Jin-Jun; Zhang, Yu-Ran; Yang, Wen-Li; Fan, Heng

    2016-01-01

    We investigate the relationship between two kinds of ground-state local convertibility and quantum phase transitions in XY model. The local operations and classical communications (LOCC) convertibility is examined by the majorization relations and the entanglement-assisted local operations and classical communications (ELOCC) via Rényi entropy interception. In the phase diagram of XY model, LOCC convertibility and ELOCC convertibility of ground-states are presented and compared. It is shown that different phases in the phase diagram of XY model can have different LOCC or ELOCC convertibility, which can be used to detect the quantum phase transition. This study will enlighten extensive studies of quantum phase transitions from the perspective of local convertibility, e.g., finite-temperature phase transitions and other quantum many-body models. PMID:27381284

  8. Ground state cooling of a nanomechanical resonator using electron transport in hybrid systems

    NASA Astrophysics Data System (ADS)

    Rastelli, Gianluca; Stadler, Pascal; Belzig, Wolfgang

    A still open challenge in nanoelectromechanical systems is the achievement of the quantum regime via active cooling and using electron transport. I will discuss active ground state cooling in a bottom-up device, viz. a carbon nanotube quantum dot suspended between two electric nano-contacts, and for two different coherent transport regimes: (i) spin-polarized current between two ferromagnets and (ii) sub-gap Andreev current between a superconductor and a normal metal. I will show that efficient ground state cooling of the resonator can be achieved for realistic parameters of the system and varying the transport parameters, e.g. gate voltage, magnetic field, etc. Finally I will discuss the signatures in the current-voltage characteristics of the non-equilibrium state of the nanoresonator. Zukunftskolleg of the University of Konstanz; DFG through SFB 767 and BE 3803/5.

  9. Universal Wave-Function Overlap and Universal Topological Data from Generic Gapped Ground States.

    PubMed

    Moradi, Heidar; Wen, Xiao-Gang

    2015-07-17

    We propose a way-universal wave-function overlap-to extract universal topological data from generic ground states of gapped systems in any dimensions. Those extracted topological data might fully characterize the topological orders with a gapped or gapless boundary. For nonchiral topological orders in (2+1)D, these universal topological data consist of two matrices S and T, which generate a projective representation of SL(2,Z) on the degenerate ground state Hilbert space on a torus. For topological orders with a gapped boundary in higher dimensions, these data constitute a projective representation of the mapping class group MCG(M^{d}) of closed spatial manifold M^{d}. For a set of simple models and perturbations in two dimensions, we show that these quantities are protected to all orders in perturbation theory. These overlaps provide a much more powerful alternative to the topological entanglement entropy and allow for more efficient numerical implementations.

  10. Extremal Optimization for Ground States of the Sherrington-Kirkpatrick Spin Glass with Levy Bonds

    NASA Astrophysics Data System (ADS)

    Boettcher, Stefan

    Ground states of Ising spin glasses on fully connected graphs are studied for a broadly distributed bond family. In particular, bonds J distributed according to a Levy distribution P(J) / 1/|J|1+α; |J| > 1; are investigated for a range of powers α. We determine ground state energy density variation with α and their finite-size corrections. We find that the energies attain universally the Parisi-energy of the SK as long as the second moment of P (J) exists (α > 2). They compare favorably with recent one-step replica symmetry breaking predictions well below α = 2. At and just below α = 2, the simulations deviate significantly from theoretical expectations. The finite-size investigation reveals that the corrections exponent ω decays from the putative SK value ωSK = = 2/3 already well above α = 2, at which point it reaches a minimum.

  11. Realization of ground-state artificial skyrmion lattices at room temperature

    SciTech Connect

    Gilbert, Dustin A.; Maranville, Brian B.; Balk, Andrew L.; Kirby, Brian J.; Fischer, Peter; Pierce, Daniel T.; Unguris, John; Borchers, Julie A.; Liu, Kai

    2015-10-08

    We report that the topological nature of magnetic skyrmions leads to extraordinary properties that provide new insights into fundamental problems of magnetism and exciting potentials for novel magnetic technologies. Prerequisite are systems exhibiting skyrmion lattices at ambient conditions, which have been elusive so far. We demonstrate the realization of artificial Bloch skyrmion lattices over extended areas in their ground state at room temperature by patterning asymmetric magnetic nanodots with controlled circularity on an underlayer with perpendicular magnetic anisotropy (PMA). Polarity is controlled by a tailored magnetic field sequence and demonstrated in magnetometry measurements. The vortex structure is imprinted from the dots into the interfacial region of the underlayer via suppression of the PMA by a critical ion-irradiation step. In conclusion, the imprinted skyrmion lattices are identified directly with polarized neutron reflectometry and confirmed by magnetoresistance measurements. Our results demonstrate an exciting platform to explore room-temperature ground-state skyrmion lattices.

  12. Realization of ground-state artificial skyrmion lattices at room temperature

    DOE PAGESBeta

    Gilbert, Dustin A.; Maranville, Brian B.; Balk, Andrew L.; Kirby, Brian J.; Fischer, Peter; Pierce, Daniel T.; Unguris, John; Borchers, Julie A.; Liu, Kai

    2015-10-08

    We report that the topological nature of magnetic skyrmions leads to extraordinary properties that provide new insights into fundamental problems of magnetism and exciting potentials for novel magnetic technologies. Prerequisite are systems exhibiting skyrmion lattices at ambient conditions, which have been elusive so far. We demonstrate the realization of artificial Bloch skyrmion lattices over extended areas in their ground state at room temperature by patterning asymmetric magnetic nanodots with controlled circularity on an underlayer with perpendicular magnetic anisotropy (PMA). Polarity is controlled by a tailored magnetic field sequence and demonstrated in magnetometry measurements. The vortex structure is imprinted from themore » dots into the interfacial region of the underlayer via suppression of the PMA by a critical ion-irradiation step. In conclusion, the imprinted skyrmion lattices are identified directly with polarized neutron reflectometry and confirmed by magnetoresistance measurements. Our results demonstrate an exciting platform to explore room-temperature ground-state skyrmion lattices.« less

  13. Cavity cooling to the ground state of an ensemble quantum system

    NASA Astrophysics Data System (ADS)

    Wood, Christopher J.; Cory, David G.

    2016-02-01

    We describe a method for initializing an ensemble of qubits in a pure ground state by applying collective cavity cooling techniques in the presence of local dephasing noise on each qubit. To solve the dynamics of the ensemble system we introduce a method for dissipative perturbation theory that applies average Hamiltonian theory in an imaginary-time dissipative interaction frame to find an average effective dissipator for the system dynamics. We use SU(4) algebra generators to analytically solve the first-order perturbation for an arbitrary number of qubits in the ensemble. We find that to first order the effective dissipator describes local T1 thermal relaxation to the ground state of each qubit in the ensemble at a rate equal to the collective cavity cooling dissipation rate. The proposed technique should permit the parallel initialization of high purity states in large ensemble quantum systems based on solid-state spins.

  14. Rayleigh approximation to ground state of the Bose and Coulomb glasses

    DOE PAGESBeta

    Ryan, S. D.; Mityushev, V.; Vinokur, V. M.; Berlyand, L.

    2015-01-16

    Glasses are rigid systems in which competing interactions prevent simultaneous minimization of local energies. This leads to frustration and highly degenerate ground states the nature and properties of which are still far from being thoroughly understood. We report an analytical approach based on the method of functional equations that allows us to construct the Rayleigh approximation to the ground state of a two-dimensional (2D) random Coulomb system with logarithmic interactions. We realize a model for 2D Coulomb glass as a cylindrical type II superconductor containing randomly located columnar defects (CD) which trap superconducting vortices induced by applied magnetic field. Ourmore » findings break ground for analytical studies of glassy systems, marking an important step towards understanding their properties.« less

  15. Role of the helium ground state in (e,3e) processes

    SciTech Connect

    Ancarani, L.U.; Montagnese, T.; Dal Cappello, C.

    2004-07-01

    Absolute (e,3e) measurements on helium, at high incident energy, have been recently reproduced by a calculation in the first Born approximation [Phys. Rev. Lett. 91, 73201 (2003)]. The theoretical model is based on the product of three Coulomb waves for the final state and the use of Pluvinage wave function for the initial helium ground state. The authors suggest that the good agreement obtained is strongly related to the quality of the initial state, in particular to the fact that it is diagonal in all Coulomb interactions. In this paper, we show that this conclusion is not correct. We construct three other helium ground states to demonstrate that diagonalizing the Hamiltonian is not the deciding factor in obtaining agreement with the absolute experimental data.

  16. Ground state phase transition in the Nilsson mean-field plus standard pairing model

    NASA Astrophysics Data System (ADS)

    Guan, Xin; Xu, Haocheng; Zhang, Yu; Pan, Feng; Draayer, Jerry P.

    2016-08-01

    The ground state phase transition in Nd, Sm, and Gd isotopes is investigated by using the Nilsson mean-field plus standard pairing model based on the exact solutions obtained from the extended Heine-Stieltjes correspondence. The results of the model calculations successfully reproduce the critical phenomena observed experimentally in the odd-even mass differences, odd-even differences of two-neutron separation energy, and the α -decay and double β--decay energies of these isotopes. Since the odd-even effects are the most important signatures of pairing interactions in nuclei, the model calculations yield microscopic insight into the nature of the ground state phase transition manifested by the standard pairing interaction.

  17. Phase diagram of quantum critical system via local convertibility of ground state.

    PubMed

    Liu, Si-Yuan; Quan, Quan; Chen, Jin-Jun; Zhang, Yu-Ran; Yang, Wen-Li; Fan, Heng

    2016-01-01

    We investigate the relationship between two kinds of ground-state local convertibility and quantum phase transitions in XY model. The local operations and classical communications (LOCC) convertibility is examined by the majorization relations and the entanglement-assisted local operations and classical communications (ELOCC) via Rényi entropy interception. In the phase diagram of XY model, LOCC convertibility and ELOCC convertibility of ground-states are presented and compared. It is shown that different phases in the phase diagram of XY model can have different LOCC or ELOCC convertibility, which can be used to detect the quantum phase transition. This study will enlighten extensive studies of quantum phase transitions from the perspective of local convertibility, e.g., finite-temperature phase transitions and other quantum many-body models.

  18. Realization of ground-state artificial skyrmion lattices at room temperature

    PubMed Central

    Gilbert, Dustin A.; Maranville, Brian B.; Balk, Andrew L.; Kirby, Brian J.; Fischer, Peter; Pierce, Daniel T.; Unguris, John; Borchers, Julie A.; Liu, Kai

    2015-01-01

    The topological nature of magnetic skyrmions leads to extraordinary properties that provide new insights into fundamental problems of magnetism and exciting potentials for novel magnetic technologies. Prerequisite are systems exhibiting skyrmion lattices at ambient conditions, which have been elusive so far. Here, we demonstrate the realization of artificial Bloch skyrmion lattices over extended areas in their ground state at room temperature by patterning asymmetric magnetic nanodots with controlled circularity on an underlayer with perpendicular magnetic anisotropy (PMA). Polarity is controlled by a tailored magnetic field sequence and demonstrated in magnetometry measurements. The vortex structure is imprinted from the dots into the interfacial region of the underlayer via suppression of the PMA by a critical ion-irradiation step. The imprinted skyrmion lattices are identified directly with polarized neutron reflectometry and confirmed by magnetoresistance measurements. Our results demonstrate an exciting platform to explore room-temperature ground-state skyrmion lattices. PMID:26446515

  19. Solvent dependence of ultrafast ground state recovery of the triphenylmethane dyes, brilliant green and malachite green

    NASA Astrophysics Data System (ADS)

    Nagasawa, Yutaka; Ando, Yoshito; Okada, Tadashi

    1999-10-01

    We have studied femtosecond ground state recovery dynamics of the triphenylmethane dyes brilliant green (BG) and malachite green (MG) by pump-probe spectroscopy at the center wavelength of 635 nm with a time resolution of 33 fs. The ultrafast recovery of the ground state bleach was highly nonexponential and depended on the solvent viscosity, although all time constants were shorter than the solvation times obtained from other measurements. We observed a plateau or a rise component in the signal, which indicates an intermediate state. The rise time showed a viscosity dependence, even in the ultrafast time domain. It should be noted that the decay times were always longer for BG than MG, while the rise time did not show a solute dependence. The torsional motion of the amino-substituted phenyl group may be involved in the ultrafast process to the intermediate state, but lack of a solute dependence indicates that only a small conformational change is involved.

  20. Understanding degenerate ground states of a protected quantum circuit in the presence of disorder

    NASA Astrophysics Data System (ADS)

    Dempster, Joshua M.; Fu, Bo; Ferguson, David G.; Schuster, D. I.; Koch, Jens

    2014-09-01

    A recent theoretical proposal suggests that a simple circuit utilizing two superinductors may produce a qubit with ground-state degeneracy [Brooks, Phys. Rev. A 87, 052306 (2013), 10.1103/PhysRevA.87.052306]. We perform a full circuit analysis along with exact diagonalization of the circuit Hamiltonian to elucidate the nature of the spectrum and low-lying wave functions of this 0-π device. We show that the ground-state degeneracy is robust to disorder in charge, flux, and critical current as well as insensitive to modest variations in the circuit parameters. Our treatment is nonperturbative, provides access to excited states and matrix elements, and is immediately applicable also to intermediate parameter regimes of experimental interest.

  1. Rayleigh approximation to ground state of the Bose and Coulomb glasses

    SciTech Connect

    Ryan, S. D.; Mityushev, V.; Vinokur, V. M.; Berlyand, L.

    2015-01-16

    Glasses are rigid systems in which competing interactions prevent simultaneous minimization of local energies. This leads to frustration and highly degenerate ground states the nature and properties of which are still far from being thoroughly understood. We report an analytical approach based on the method of functional equations that allows us to construct the Rayleigh approximation to the ground state of a two-dimensional (2D) random Coulomb system with logarithmic interactions. We realize a model for 2D Coulomb glass as a cylindrical type II superconductor containing randomly located columnar defects (CD) which trap superconducting vortices induced by applied magnetic field. Our findings break ground for analytical studies of glassy systems, marking an important step towards understanding their properties.

  2. Ground states for irregular and indefinite superlinear Schrödinger equations

    NASA Astrophysics Data System (ADS)

    Ackermann, Nils; Chagoya, Julián

    2016-11-01

    We consider the existence of a ground state for the subcritical stationary semilinear Schrödinger equation - Δu + u = a (x) | u| p - 2 u in H1, where a ∈L∞ (RN) may change sign. Our focus is on the case where loss of compactness occurs at the ground state energy. By providing a new variant of the Splitting Lemma we do not need to assume the existence of a limit problem at infinity, be it in the form of a pointwise limit for a as | x | → ∞ or of asymptotic periodicity. That is, our problem may be irregular at infinity. In addition, we allow a to change sign near infinity, a case that has never been treated before.

  3. RKKY Interaction and the Nature of the Ground State of Double Dots in Parallel

    SciTech Connect

    Kulkarni, M.; Konik, R.

    2011-06-23

    We argue through a combination of slave-boson mean-field theory and the Bethe ansatz that the ground state of closely spaced double quantum dots in parallel coupled to a single effective channel are Fermi liquids. We do so by studying the dots conductance, impurity entropy, and spin correlation. In particular, we find that the zero-temperature conductance is characterized by the Friedel sum rule, a hallmark of Fermi-liquid physics, and that the impurity entropy vanishes in the limit of zero temperature, indicating that the ground state is a singlet. This conclusion is in opposition to a number of numerical renormalization-group studies. We suggest a possible reason for the discrepancy.

  4. Electron momentum spectroscopy of aniline taking account of nuclear dynamics in the initial electronic ground state

    NASA Astrophysics Data System (ADS)

    Farasat, M.; Shojaei, S. H. R.; Morini, F.; Golzan, M. M.; Deleuze, M. S.

    2016-04-01

    The electronic structure, electron binding energy spectrum and (e, 2e) momentum distributions of aniline have been theoretically predicted at an electron impact energy of 1.500 keV on the basis of Born-Oppenheimer molecular dynamical simulations, in order to account for thermally induced nuclear motions in the initial electronic ground state. Most computed momentum profiles are rather insensitive to thermally induced alterations of the molecular structure, with the exception of the profiles corresponding to two ionization bands at electron binding energies comprised between ˜10.0 and ˜12.0 eV (band C) and between ˜16.5 and ˜20.0 eV (band G). These profiles are found to be strongly influenced by nuclear dynamics in the electronic ground state, especially in the low momentum region. The obtained results show that thermal averaging smears out most generally the spectral fingerprints that are induced by nitrogen inversion.

  5. Stability of quantum-dot excited-state laser emission under simultaneous ground-state perturbation

    SciTech Connect

    Kaptan, Y. Herzog, B.; Schöps, O.; Kolarczik, M.; Woggon, U.; Owschimikow, N.; Röhm, A.; Lingnau, B.; Lüdge, K.; Schmeckebier, H.; Arsenijević, D.; Bimberg, D.; Mikhelashvili, V.; Eisenstein, G.

    2014-11-10

    The impact of ground state amplification on the laser emission of In(Ga)As quantum dot excited state lasers is studied in time-resolved experiments. We find that a depopulation of the quantum dot ground state is followed by a drop in excited state lasing intensity. The magnitude of the drop is strongly dependent on the wavelength of the depletion pulse and the applied injection current. Numerical simulations based on laser rate equations reproduce the experimental results and explain the wavelength dependence by the different dynamics in lasing and non-lasing sub-ensembles within the inhomogeneously broadened quantum dots. At high injection levels, the observed response even upon perturbation of the lasing sub-ensemble is small and followed by a fast recovery, thus supporting the capacity of fast modulation in dual-state devices.

  6. Gas flow dependence of ground state atomic oxygen in plasma needle discharge at atmospheric pressure

    SciTech Connect

    Sakiyama, Yukinori; Graves, David B.; Knake, Nikolas; Schroeder, Daniel; Winter, Joerg; Schulz-von der Gathen, Volker

    2010-10-11

    We present clear evidence that ground state atomic oxygen shows two patterns near a surface in the helium plasma needle discharge. Two-photon absorption laser-induced fluorescence spectroscopy, combined with gas flow simulation, was employed to obtain spatially-resolved ground state atomic oxygen densities. When the feed gas flow rate is low, the radial density peaks along the axis of the needle. At high flow rate, a ring-shaped density distribution appears. The peak density is on the order of 10{sup 21} m{sup -3} in both cases. The results are consistent with a previous report of the flow-dependent bacterial killing pattern observed under similar conditions.

  7. Understanding the Yang-Mills ground state: The origin of colour confinement

    NASA Astrophysics Data System (ADS)

    Preparata, Giuliano

    1988-01-01

    The essential magnetic instability of the perturbative ground state of a non-abelian Yang-Mills theory recently discovered, is shown to lead to a family of degenerate states, the Savvidy states, where the Yang-Mills fields undergo an infinite (when the ultraviolet cut-off Λ-->∞M) condensation process. These states build up the real Yang-Mills ground state, in which colour is confined and governed by the effective lagrangian of anisotropic chromodynamics (ACD), proposed by the present author a few years ago. This appears to solve the problem of confinement in QCD. On leave of absence from Dipartimento di Fisica, Università di Bari, I-70126 Bari, Italy.

  8. Spin Hall separation of ultracold atom-molecule mixed gases

    NASA Astrophysics Data System (ADS)

    Ye, Chong; Fu, Li-Bin; Liu, Jie

    2016-05-01

    We propose a theoretical scheme to separate a molecular cloud from atoms in analogy to the spin Hall effect and to completely transfer Feshbach molecules to the ground state by applying a spatially modulated laser field to an atom-molecule mixed gas. In particular, the laser-molecule interaction induces a synthetic U(1) gauge potential for the dressed molecular dark state. Through numerical simulation, we demonstrate that such a gauge field leads to a spin Hall separation of atoms and molecules. In such a process, molecules can be transformed into the ground state completely.

  9. Ultralong-range polyatomic Rydberg molecules

    NASA Astrophysics Data System (ADS)

    Gonzalez-Ferez, Rosario

    2016-05-01

    Ultralong-range polyatomic Rydberg molecules are formed when a ground-state atom is bound to a Rydberg atom. The binding mechanism of these Rydberg molecules is based on the low-energy collisions between a Rydberg electron and a ground-state atom and leads to the unusual oscillatory behavior of the adiabatic potential energy curves. If the ground-state atom immersed into the Rydberg wave function is replaced by a heteronuclear diatomic molecule another type of polyatomic Rydberg molecules can form. In this case, the Rydberg electron is coupled to the internal states of the polar ground-state molecule. In this talk, we will explore the electronic structure and rovibrational properties of these ultralong-range polyatomic Rydberg molecule. For the second type of Rydberg molecules, the polar dimer is allowed to rotate in the electric fields generated by the Rydberg electron and Rydberg core as well as an additional external field. We will investigate the metamorphosis of the Born-Oppenheimer potential curves, essential for the binding mechanism, with varying electric field and analyze the resulting properties such as the vibrational structure and the alignment and orientation of the polar dimer.

  10. Quasipotential equation for hydrogen isotopes. Muonic atoms. Ground state energy levels

    NASA Astrophysics Data System (ADS)

    Bakalov, D.

    1980-06-01

    The quasipotential for the electromagnetic interaction of two particles of spin {1}/{2} or 1 with arbitrary electromagnetic interaction of two particles of spin {1}/{2} or 1 with arbitrary electromagnetic structure is constructed in the one-photon approximation. Todorov's quasipotential equation is applied to calculate the ground state energy levels of the muonic atoms pμ, dμ and tμ with accuracy 10 -3 eV.

  11. Generalized Klein-Gordon models: behavior around the ground state condensate.

    PubMed

    Kuetche, Victor K

    2014-07-01

    In this work, we investigate the balance between the nonlinear and linear interaction energy of an interparticle anharmonic system in the vicinity of the ground state condensate. As a result, we find that the nonlinear interaction energy is very significant in the vicinity of each degree of freedom. We address some potential applications of the findings to miscellaneous areas of interests such as soliton theory, hydrodynamics, solid state physics, ferromagnetic and ferroelectric domain walls, condensed matter physics, and particle physics, among others.

  12. Ground State of the Universe and the Cosmological Constant. A Nonperturbative Analysis.

    PubMed

    Husain, Viqar; Qureshi, Babar

    2016-02-12

    The physical Hamiltonian of a gravity-matter system depends on the choice of time, with the vacuum naturally identified as its ground state. We study the expanding Universe with scalar field in the volume time gauge. We show that the vacuum energy density computed from the resulting Hamiltonian is a nonlinear function of the cosmological constant and time. This result provides a new perspective on the relation between time, the cosmological constant, and vacuum energy.

  13. Probes of shape transitions from mass and charge radii of nuclear ground states

    NASA Astrophysics Data System (ADS)

    Sun, B. H.; Liu, C. Y.

    2016-09-01

    The masses and sizes of nuclear ground states constitute two of the most precise and extensive arrays of experimental information. These data make a model-independent view of microscopic nuclear structure possible. Relevant differential observables of nuclear mass and charge radius can be highly sensitive to nuclear shape transitions. In this contribution, we examine the correlation of these two bulk properties to nuclear shape transitions. By combining different observables, it is even possible to isolate shape transitions from nuclear shell closures.

  14. Ground state spontaneous fission half-lives from thorium to fermium

    SciTech Connect

    Holden, N.E.

    1988-01-01

    Measurements of the half-lives for spontaneous fission of the nuclidic ground states of elements from thorium to fermium have been compiled and evaluated. Recommended values are presented. An attempt has been made to distinguish between spontaneous fission and heavy ion emission. Spontaneously fissioning isomers have not been considered here. The difference between even-even nuclides and odd-even, even-odd and odd-odd nuclides are discussed. 3 tabs.

  15. Generalized Klein-Gordon models: Behavior around the ground state condensate

    NASA Astrophysics Data System (ADS)

    Kuetche, Victor K.

    2014-07-01

    In this work, we investigate the balance between the nonlinear and linear interaction energy of an interparticle anharmonic system in the vicinity of the ground state condensate. As a result, we find that the nonlinear interaction energy is very significant in the vicinity of each degree of freedom. We address some potential applications of the findings to miscellaneous areas of interests such as soliton theory, hydrodynamics, solid state physics, ferromagnetic and ferroelectric domain walls, condensed matter physics, and particle physics, among others.

  16. Halogenated benzene radical cations and ground state degeneracy splitting by asymmetric substitution

    USGS Publications Warehouse

    Bondybey, V.E.; Vaughn, C.R.; Miller, T.A.; English, J.H.; Shiley, R.H.

    1981-01-01

    The absorption and laser induced fluorescence of several halogenated benzene radical cations were studied in solid Ne matrices. The spectra of 1,2,4-trifluorobenzene, l,3-dichloro-5-fluorobenzene, and l-chloro-3,5- difluorobenzene radical cations are observed and analyzed. Studies of fluorescence polarization and a photoselection technique were used to examine the splitting of the degeneracy of the benzene cation ground state by asymmetric subsitution. ?? 1981 American Institute of Physics.

  17. Ground state energy and mass gap of a generalized quantum spin ladder

    NASA Astrophysics Data System (ADS)

    Batchelor, M. T.; Maslen, M.

    2000-01-01

    We show that a two-leg ladder Hamiltonian introduced recently by Albeverio and Fei can be made to satisfy the Hecke algebra. As a result we have found an equivalent representation of the eigenspectrum in terms of the spin- 1/2 antiferromagnetic XXZ chain at icons/Journals/Common/Delta" ALT="Delta" ALIGN="TOP"/> = -(5/3). The values of thermodynamic quantities such as the ground state energy and mass gap follow from the known XXZ results.

  18. A simple, radially correlated ground state wavefunction for two electron atoms.

    NASA Technical Reports Server (NTRS)

    Altick, P. L.

    1972-01-01

    A one parameter function is presented as an approximation to the ground state wavefunction of the two electron radial hamiltonian. The parameter may be fixed by a nonvariational criterion. The resulting expectation value of the radial hamiltonian differs from its exact eigenvalue by about 2 parts in 3000 for helium while the 'local energy' never differs by more than 10% from the exact value over the entire r1-r2 plane. The cases Z = 1 and Z = 3 are also investigated.

  19. The role of correlation in the ground state energy of confined helium atom

    SciTech Connect

    Aquino, N.

    2014-01-14

    We analyze the ground state energy of helium atom confined by spherical impenetrable walls, and the role of the correlation energy in the total energy. The confinement of an atom in a cavity is one way in which we can model the effect of the external pressure on an atom. The calculations of energy of the system are carried out by the variational method. We find that the correlation energy remains almost constant for a range values of size of the boxes analyzed.

  20. Linear energy relationships in ground state proton transfer and excited state proton-coupled electron transfer.

    PubMed

    Gamiz-Hernandez, Ana P; Magomedov, Artiom; Hummer, Gerhard; Kaila, Ville R I

    2015-02-12

    Proton-coupled electron transfer (PCET) processes are elementary chemical reactions involved in a broad range of radical and redox reactions. Elucidating fundamental PCET reaction mechanisms are thus of central importance for chemical and biochemical research. Here we use quantum chemical density functional theory (DFT), time-dependent density functional theory (TDDFT), and the algebraic diagrammatic-construction through second-order (ADC(2)) to study the mechanism, thermodynamic driving force effects, and reaction barriers of both ground state proton transfer (pT) and photoinduced proton-coupled electron transfer (PCET) between nitrosylated phenyl-phenol compounds and hydrogen-bonded t-butylamine as an external base. We show that the obtained reaction barriers for the ground state pT reactions depend linearly on the thermodynamic driving force, with a Brønsted slope of 1 or 0. Photoexcitation leads to a PCET reaction, for which we find that the excited state reaction barrier depends on the thermodynamic driving force with a Brønsted slope of 1/2. To support the mechanistic picture arising from the static potential energy surfaces, we perform additional molecular dynamics simulations on the excited state energy surface, in which we observe a spontaneous PCET between the donor and the acceptor groups. Our findings suggest that a Brønsted analysis may distinguish the ground state pT and excited state PCET processes.

  1. Anomalous magnetic hyperfine structure of the 229Th ground-state doublet in muonic atoms

    NASA Astrophysics Data System (ADS)

    Tkalya, E. V.

    2016-07-01

    The magnetic hyperfine (MHF) splitting of the ground and low-energy 3 /2+(7.8 ±0.5 eV) levels in the 229Th nucleus in the muonic atom (μ1S1 /2 -229Th) * is calculated considering the distribution of the nuclear magnetization in the framework of the collective nuclear model with wave functions of the Nilsson model for the unpaired neutron. It is shown that (a) deviation of the MHF structure of the isomeric state exceeds 100% from its value for a pointlike nuclear magnetic dipole (the order of sublevels is reversed); (b) partial inversion of levels of the 229Th ground-state doublet and spontaneous decay of the ground state to the isomeric state occur; (c) the E 0 transition, which is sensitive to differences in the mean-square charge radii of the doublet states, is possible between mixed sublevels with F =2 ; and (d) MHF splitting of the 3 /2+ isomeric state may be in the optical range for certain values of the intrinsic gK factor and a reduced probability of a nuclear transition between the isomeric and the ground states.

  2. Antiferromagnetic ground state with pair-checkerboard order in FeSe

    NASA Astrophysics Data System (ADS)

    Cao, Hai-Yuan; Chen, Shiyou; Xiang, Hongjun; Gong, Xin-Gao

    2015-01-01

    A monolayer FeSe thin film grown on SrTiO3(001) (STO) shows the sign of Tc>77 K , which is higher than the Tc record of 56 K for bulk FeAs-based superconductors. However, little is known about the magnetic ground state of FeSe, which should be closely related to its unusual superconductivity. Previous studies presume the collinear stripe antiferromagnetic (AFM) state as the ground state of FeSe, the same as that in FeAs superconductors. Here we find a magnetic order named the "pair-checkerboard AFM" as the magnetic ground state of tetragonal FeSe. The pair-checkerboard order results from the interplay between the nearest-, next-nearest, and unnegligible next-next-nearest neighbor magnetic exchange couplings of Fe atoms. The monolayer FeSe in pair-checkerboard order shows an unexpected insulating behavior with a Dirac-cone-like band structure related to the specific orbital order of the dx z and dy z characters of Fe atoms, which could explain the recently observed insulator-superconductor transition. The present results cast insights on the magnetic ordering in FeSe monolayer and its derived superconductors.

  3. Correlation between ground state and orbital anisotropy in heavy fermion materials

    DOE PAGESBeta

    Willers, Thomas; Strigari, Fabio; Hu, Zhiwei; Sessi, Violetta; Brookes, Nicholas B.; Bauer, Eric D.; Sarrao, John L.; Thompson, J. D.; Tanaka, Arata; Wirth, Steffen; et al

    2015-02-09

    The interplay of structural, orbital, charge, and spin degrees of freedom is at the heart of many emergent phenomena, including superconductivity. We find that unraveling the underlying forces of such novel phases is a great challenge because it not only requires understanding each of these degrees of freedom, it also involves accounting for the interplay between them. Cerium-based heavy fermion compounds are an ideal playground for investigating these interdependencies, and we present evidence for a correlation between orbital anisotropy and the ground states in a representative family of materials. We have measured the 4f crystal-electric field ground-state wave functions ofmore » the strongly correlated materials CeRh1₋xIrxIn5 with great accuracy using linear polarization-dependent soft X-ray absorption spectroscopy. These measurements show that these wave functions correlate with the ground-state properties of the substitution series, which covers long-range antiferromagnetic order, unconventional superconductivity, and coexistence of these two states.« less

  4. Evidence for a gapped spin-liquid ground state in a kagome Heisenberg antiferromagnet

    SciTech Connect

    Fu, Mingxuan; Imai, Takahashi; Han, Tian -Heng; Lee, Young S.

    2015-11-06

    Here, the kagome Heisenberg antiferromagnet is a leading candidate in the search for a spin system with a quantum spin-liquid ground state. The nature of its ground state remains a matter of active debate. We conducted oxygen-17 single-crystal nuclear magnetic resonance (NMR) measurements of the spin-1/2 kagome lattice in herbertsmithite [ZnCu3(OH)6Cl2], which is known to exhibit a spinon continuum in the spin excitation spectrum. We demonstrated that the intrinsic local spin susceptibility χkagome, deduced from the oxygen-17 NMR frequency shift, asymptotes to zero below temperatures of 0.03J, where J ~ 200 kelvin is the copper-copper superexchange interaction. Combined with the magnetic field dependence of χkagome that we observed at low temperatures, these results imply that the kagome Heisenberg antiferromagnet has a spin-liquid ground state with a finite gap.

  5. Ground state of the Frenkel-Kontorova model with a transverse degree of freedom

    NASA Astrophysics Data System (ADS)

    Braun, O. M.; Peyrard, M.

    1995-05-01

    We study the ground state of a generalized Frenkel-Kontorova model with a transverse degree of freedom. The model describes a lattice of atoms with a fixed concentration, interacting by long-range repulsive forces, which is submitted to a two-dimensional substrate potential periodic (sinusoidal) in one direction and symmetric (parabolic) or asymmetric (Toda-like) in the transverse direction. When the magnitude of the interatomic repulsion increases, the ground state of the model undergoes a series of bifurcations. In particular, the first bifurcation leads to a zigzag ground state and results in drastic change of system properties, including a cusp in the average elastic constant. For incommensurate cases, the bifurcation can interplay with the Aubry transition from a pinned to a sliding state. A reentrant pinned state has, for instance, been found. The nature (continuous or discontinuous) of the next bifurcations depends on the symmetry of the substrate potential in the transverse direction. Finally, we discuss briefly the applicability of the model to describe conductivity of superionic conductors, surface diffusion, and crystal growth.

  6. Resetting transcription factor control circuitry toward ground-state pluripotency in human.

    PubMed

    Takashima, Yasuhiro; Guo, Ge; Loos, Remco; Nichols, Jennifer; Ficz, Gabriella; Krueger, Felix; Oxley, David; Santos, Fatima; Clarke, James; Mansfield, William; Reik, Wolf; Bertone, Paul; Smith, Austin

    2014-09-11

    Current human pluripotent stem cells lack the transcription factor circuitry that governs the ground state of mouse embryonic stem cells (ESC). Here, we report that short-term expression of two components, NANOG and KLF2, is sufficient to ignite other elements of the network and reset the human pluripotent state. Inhibition of ERK and protein kinase C sustains a transgene-independent rewired state. Reset cells self-renew continuously without ERK signaling, are phenotypically stable, and are karyotypically intact. They differentiate in vitro and form teratomas in vivo. Metabolism is reprogrammed with activation of mitochondrial respiration as in ESC. DNA methylation is dramatically reduced and transcriptome state is globally realigned across multiple cell lines. Depletion of ground-state transcription factors, TFCP2L1 or KLF4, has marginal impact on conventional human pluripotent stem cells but collapses the reset state. These findings demonstrate feasibility of installing and propagating functional control circuitry for ground-state pluripotency in human cells. PMID:25215486

  7. Using the ground state of an antiferromagnetic spin-1 atomic condensate for Heisenberg-limited metrology

    NASA Astrophysics Data System (ADS)

    Wu, Ling-Na; You, L.

    2016-03-01

    We show that the ground state of a spin-1 atomic condensate with antiferromagnetic interactions constitutes a useful resource for quantum metrology upon approaching the Heisenberg limit. Unlike a ferromagnetic condensate state where individual atomic spins are aligned in the same direction, the antiferromagnetic ground-state condensate is a condensate of spin-singlet atom pairs. The inherent correlation between paired atoms allows for parameter estimation at precisions beyond the standard quantum limit (SQL) for uncorrelated atoms. The degree of improvement over the SQL is measured by the scaled quantum Fisher information (QFI), whose dependence on the ratio of linear Zeeman shift p to spin-dependent atomic interaction c is studied. At a typical value of p =0.4 c , which corresponds to a magnetic field of 28.6 μ G for c =50 h Hz (for 23Na atom condensate in the F =1 state at a typical density of ˜1014cm-3 ), the scaled QFI can reach ˜0.48 N , which approaches the limit of 0.5 N for the twin-Fock state |N/2 > +|N/2 > - . Our work encourages experimental efforts to reach the ground state of an antiferromagnetic condensate at a extremely low magnetic field.

  8. The ground state of a spin-1 anti-ferromagnetic atomic condensate for Heisenberg limited metrology

    NASA Astrophysics Data System (ADS)

    Wu, Ling-Na; You, Li

    2016-05-01

    The ground state of a spin-1 atomic condensate with anti-ferromagnetic interaction can be applied to quantum metrology approaching the Heisenberg limit. Unlike a ferromagnetic condensate state where individual atomic spins are aligned in the same direction, atoms in an anti-ferromagnetic ground state condensate exist as spin singlet pairs, whose inherent correlation promises metrological precisions beyond the standard quantum limit (SQL) for uncorrelated atoms. The degree of improvement over the SQL is measured by quantum Fisher information (QFI), whose dependence on the ratio of linear Zeeman shift p to spin-dependent atomic interaction c is studied. At a typical value of p = 0 . 4 c corresponding to a magnetic field of 28 . 6 μ G with c = h × 50 Hz (for 23 Na atom condensate in the F = 1 state at a typical density of ~1014cm-3), the scaled QFI can reach ~ 0 . 48 N , which is close to the limits of N for NooN state, or 0 . 5 N for twin-Fock state. We hope our work will stimulate experimental efforts towards reaching the anti-ferromagnetic condensate ground state at extremely low magnetic fields.

  9. Structural Studies of Metastable and Ground State Vortex Lattice Domains in MgB2

    NASA Astrophysics Data System (ADS)

    de Waard, E. R.; Kuhn, S. J.; Rastovski, C.; Eskildsen, M. R.; Leishman, A.; Dewhurst, C. D.; Debeer-Schmitt, L.; Littrell, K.; Karpinski, J.; Zhigadlo, N. D.

    2015-03-01

    Small-angle neutron scattering (SANS) studies of the vortex lattice (VL) in the type-II superconductor MgB2 have revealed an unprecedented degree of metastability that is demonstrably not due to vortex pinning, [C. Rastovski et al . , Phys. Rev. Lett. 111, 107002 (2013)]. Application of an AC magnetic field to drive the VL to the ground state revealed a two-step power law behavior, indicating a slow nucleation of ground state domains followed by a faster growth. The dependence on the number of applied AC cycles is reminiscent of jamming of soft, frictionless spheres. Here, we report on detailed structural studies of both metastable and ground state VL domains. These include measurements of VL correlation lengths as well as spatially resolved SANS measurements showing the VL domain distribution within the MgB2 single crystal. We discuss these results and how they may help to resolve the mechanism responsible for stabilizing the metastable VL phases. This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences under Award DE-FG02-10ER46783.

  10. Ground state spin and excitation energies in half-filled Lieb lattices

    NASA Astrophysics Data System (ADS)

    Ţolea, M.; Niţǎ, M.

    2016-10-01

    We present detailed spectral calculations for small Lieb lattices having up to N =4 number of cells, in the regime of half-filling, an instance of particular relevance for the nanomagnetism of discrete systems such as quantum dot arrays, due to the degenerate levels at midspectrum. While for the Hubbard interaction model—and even number of sites—the ground state spin is given by the Lieb theorem, the inclusion of long-range interaction—or odd number of sites—makes the spin state not known a priori, which justifies our approach. We calculate also the excitation energies, which are of experimental importance, and find significant variation induced by the interaction potential. One obtains insights on the mechanisms involved that impose as ground state the Lieb state with lower spin rather than the Hund one with maximum spin for the degenerate levels, showing this in the first and second orders of the interaction potential for the smaller lattices. The analytical results agree with the numerical ones, which are performed by exact diagonalization calculations or by a combined mean-field and configuration interaction method. While the Lieb state is always lower in energy than the Hund state, for strong long-range interaction, when possible, another minimal spin state is imposed as ground state.

  11. Resetting Transcription Factor Control Circuitry toward Ground-State Pluripotency in Human

    PubMed Central

    Takashima, Yasuhiro; Guo, Ge; Loos, Remco; Nichols, Jennifer; Ficz, Gabriella; Krueger, Felix; Oxley, David; Santos, Fatima; Clarke, James; Mansfield, William; Reik, Wolf; Bertone, Paul; Smith, Austin

    2014-01-01

    Summary Current human pluripotent stem cells lack the transcription factor circuitry that governs the ground state of mouse embryonic stem cells (ESC). Here, we report that short-term expression of two components, NANOG and KLF2, is sufficient to ignite other elements of the network and reset the human pluripotent state. Inhibition of ERK and protein kinase C sustains a transgene-independent rewired state. Reset cells self-renew continuously without ERK signaling, are phenotypically stable, and are karyotypically intact. They differentiate in vitro and form teratomas in vivo. Metabolism is reprogrammed with activation of mitochondrial respiration as in ESC. DNA methylation is dramatically reduced and transcriptome state is globally realigned across multiple cell lines. Depletion of ground-state transcription factors, TFCP2L1 or KLF4, has marginal impact on conventional human pluripotent stem cells but collapses the reset state. These findings demonstrate feasibility of installing and propagating functional control circuitry for ground-state pluripotency in human cells. PMID:25215486

  12. Structure of Ground state Wave Functions for the Fractional Quantum Hall Effect: A Variational Approach

    NASA Astrophysics Data System (ADS)

    Mukherjee, Sutirtha; Mandal, Sudhansu

    The internal structure and topology of the ground states for fractional quantum Hall effect (FQHE) are determined by the relative angular momenta between all the possible pairs of electrons. Laughlin wave function is the only known microscopic wave function for which these relative angular momenta are homogeneous (same) for any pair of electrons and depend solely on the filling factor. Without invoking any microscopic theory, considering only the relationship between number of flux quanta and particles in spherical geometry, and allowing the possibility of inhomogeneous (different) relative angular momenta between any two electrons, we develop a general method for determining a closed-form ground state wave function for any incompressible FQHE state. Our procedure provides variationally obtained very accurate wave functions, yet having simpler structure compared to any other known complex microscopic wave functions for the FQHE states. This method, thus, has potential in predicting a very accurate ground state wave function for the puzzling states such as the state at filling fraction 5/2. We acknowledge support from Department of Science and Technology, India.

  13. Tunable Splitting of the Ground-State Degeneracy in Quasi-One-Dimensional Parafermion Systems.

    PubMed

    Chen, Chun; Burnell, F J

    2016-03-11

    Systems with topologically protected ground-state degeneracies are currently of great interest due to their potential applications in quantum computing. In practice, this degeneracy is never exact, and the magnitude of the ground-state degeneracy splitting imposes constraints on the time scales over which information is topologically protected. In this Letter, we use an instanton approach to evaluate the splitting of topological ground-state degeneracy in quasi-1D systems with parafermion zero modes, in the specific case where parafermions are realized by inducing a superconducting gap in pairs of fractional quantum Hall edges. We show that, like 1D topological superconducting wires, this splitting has an oscillatory dependence on the chemical potential, which arises from an intrinsic Berry phase that produces interference between distinct instanton tunneling events. These Berry phases can be mapped to chiral phases in a (dual) quantum clock model using a Fradkin-Kadanoff transformation. Comparing our low-energy spectrum to that of phenomenological parafermion models allows us to evaluate the real and imaginary parts of the hopping integral between adjacent parafermionic zero modes as functions of the chemical potential. PMID:27015499

  14. Tunable Splitting of the Ground-State Degeneracy in 1D Parafermionic Wires

    NASA Astrophysics Data System (ADS)

    Chen, Chun; Burnell, Fiona

    Systems with topologically protected ground-state degeneracies are currently of great interest due to their potential applications in quantum computing. In practise this degeneracy is never exact, and the magnitude of the ground-state degeneracy splitting imposes constraints on the timescales over which information is topologically protected. In this Letter we use an instanton approach to evaluate the splitting of topological ground-state degeneracy in quasi-1D systems with parafermion zero modes, in the specific case where parafermions are realized by inducing a superconducting gap in pairs of fractional quantum Hall (FQH) edges. We show that, like 1D topological superconducting wires, this splitting has an oscillatory dependence on the chemical potential, which arises from an intrinsic Berry phase that produces interference between distinct instanton tunneling events. These Berry phases can be mapped to chiral phases in a (dual) quantum clock model using a Fradkin-Kadanoff transformation. Comparing our low-energy spectrum to that of phenomenological parafermion models allows us to evaluate the real and imaginary parts of the hopping integral between adjacent parafermionic zero modes as functions of the chemical potential.

  15. Tunable Splitting of the Ground-State Degeneracy in Quasi-One-Dimensional Parafermion Systems

    NASA Astrophysics Data System (ADS)

    Chen, Chun; Burnell, F. J.

    2016-03-01

    Systems with topologically protected ground-state degeneracies are currently of great interest due to their potential applications in quantum computing. In practice, this degeneracy is never exact, and the magnitude of the ground-state degeneracy splitting imposes constraints on the time scales over which information is topologically protected. In this Letter, we use an instanton approach to evaluate the splitting of topological ground-state degeneracy in quasi-1D systems with parafermion zero modes, in the specific case where parafermions are realized by inducing a superconducting gap in pairs of fractional quantum Hall edges. We show that, like 1D topological superconducting wires, this splitting has an oscillatory dependence on the chemical potential, which arises from an intrinsic Berry phase that produces interference between distinct instanton tunneling events. These Berry phases can be mapped to chiral phases in a (dual) quantum clock model using a Fradkin-Kadanoff transformation. Comparing our low-energy spectrum to that of phenomenological parafermion models allows us to evaluate the real and imaginary parts of the hopping integral between adjacent parafermionic zero modes as functions of the chemical potential.

  16. High spin polarization and the origin of unique ferromagnetic ground state in CuFeSb

    NASA Astrophysics Data System (ADS)

    Sirohi, Anshu; Singh, Chandan K.; Thakur, Gohil S.; Saha, Preetha; Gayen, Sirshendu; Gaurav, Abhishek; Jyotsna, Shubhra; Haque, Zeba; Gupta, L. C.; Kabir, Mukul; Ganguli, Ashok K.; Sheet, Goutam

    2016-06-01

    CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic ground state. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number of measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (˜47%). In order to understand the unique ground state of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique ground state of CuFeSb.

  17. Correlation between ground state and orbital anisotropy in heavy fermion materials

    SciTech Connect

    Willers, Thomas; Strigari, Fabio; Hu, Zhiwei; Sessi, Violetta; Brookes, Nicholas B.; Bauer, Eric D.; Sarrao, John L.; Thompson, J. D.; Tanaka, Arata; Wirth, Steffen; Tjeng, Liu Hao; Severing, Andrea

    2015-02-09

    The interplay of structural, orbital, charge, and spin degrees of freedom is at the heart of many emergent phenomena, including superconductivity. We find that unraveling the underlying forces of such novel phases is a great challenge because it not only requires understanding each of these degrees of freedom, it also involves accounting for the interplay between them. Cerium-based heavy fermion compounds are an ideal playground for investigating these interdependencies, and we present evidence for a correlation between orbital anisotropy and the ground states in a representative family of materials. We have measured the 4f crystal-electric field ground-state wave functions of the strongly correlated materials CeRh1₋xIrxIn5 with great accuracy using linear polarization-dependent soft X-ray absorption spectroscopy. These measurements show that these wave functions correlate with the ground-state properties of the substitution series, which covers long-range antiferromagnetic order, unconventional superconductivity, and coexistence of these two states.

  18. Classification of ground states and normal modes for phase-frustrated multicomponent superconductors

    NASA Astrophysics Data System (ADS)

    Weston, Daniel; Babaev, Egor

    2013-12-01

    We classify ground states and normal modes for n-component superconductors with frustrated intercomponent Josephson couplings, focusing on n=4. The results should be relevant not only to multiband superconductors, but also to Josephson-coupled multilayers and Josephson-junction arrays. It was recently discussed that three-component superconductors can break time-reversal symmetry as a consequence of phase frustration. We discuss how to classify frustrated superconductors with an arbitrary number of components. Although already for the four-component case there are a large number of different combinations of phase-locking and phase-antilocking Josephson couplings, we establish that there are a much smaller number of equivalence classes where properties of frustrated multicomponent superconductors can be mapped to each other. This classification is related to the graph-theoretical concept of Seidel switching. Numerically, we calculate ground states, normal modes, and characteristic length scales for the four-component case. We report conditions of appearance of new accidental continuous ground-state degeneracies.

  19. Calculated ground state potential surface and excitation energies for the copper trimer

    NASA Technical Reports Server (NTRS)

    Walch, S. P.; Laskowski, B. C.

    1986-01-01

    In the context of their relevance to catalysis and to materials science problems, transition metals and transition metal (TM) compounds are currently of considerable interest, and studies have been conducted of the copper trimer, Cu3. The present investigation is concerned with a study of the ground state surface and several groups of excited states in order to improve the understanding of the spectroscopy of Cu3. Differences of the current study from previous investigations are related to an employment of larger basis sets and a more extensive electron correlation. This was done with the objective to obtain a more accurate definition of the ground state surface. Features of the bonding in the copper dimer are considered to obtain a basis for an understanding of the copper trimer. Attention is given to calculational details, the ground state surface, and calculated vertical excitation energies. The results of SCF/SDCI calculations are reported for portions of the ground surface, for two groups of excited states, and for the ionization potential of Cu3.

  20. Sign structure and ground-state properties for a spin-S t-J chain

    NASA Astrophysics Data System (ADS)

    Wang, Qing-Rui; Ye, Peng

    2014-07-01

    The antiferromagnetic Heisenberg spin chain of odd spin S is in the Haldane phase with several defining physical properties, such as thermodynamical ground-state degeneracy, symmetry-protected edge states, and nonzero string order parameter. If nonzero hole concentration δ and hole hopping energy t are considered, the spin chain is replaced by a spin-S t-J chain. The motivation of this paper is to generalize the discussions of the Haldane phase to the doped spin chain. The first result of this paper is that, for the model considered here, the Z2 sign structure in the usual Ising basis can be totally removed by two consecutive unitary transformations consisting of a spatially local one and a nonlocal one. Direct from the sign structure, the second result of this paper is that the Marshall theorem and the Lieb-Mattis theorem for pure spin systems are generalized to the t-J chain for arbitrary S and δ. A corollary of the theorem provides us with the ground-state degeneracy in the thermodynamic limit. The third result of this paper is about the phase diagram. We show that the defining properties of the Haldane phase survive in the small t /J limit. The large t /J phase supports a gapped spin sector with similar properties (ground-state degeneracy, edge state, and string order parameter) of the Haldane chain, although the charge sector is gapless.

  1. Crossed molecular beam study on the ground state reaction of atomic boron [B((2)P(j))] with hydrogen cyanide [HCN(X(1)sigma(+))].

    PubMed

    Jones, Brant; Matsyutenko, Pavlo; Su, Nung C; Chang, Agnes H H; Kaiser, Ralf I

    2010-09-01

    The linear boronisocyanide species, [BNC(X(1)Sigma(+))], represents the simplest triatomic molecule with three distinct, neighboring main group atoms of the second row of the periodic table of the elements: boron, carbon, and nitrogen. This makes boronisocyanide a crucial benchmark system to understand the chemical bonding and the electronic structure of small molecules, in particular when compared to the isoelectronic tricarbon molecule, [CCC(X(1)Sigma(g)(+))]. However, a clean, directed synthesis of boronisocyanide-a crucial prerequisite to study the properties of this molecule-has remained elusive so far. Here, we combine crossed molecular beam experiments of ground state boron atoms ((2)P(j)) with hydrogen cyanide with electronic structure calculations and reveal that the boronisocyanide molecule, [BNC(X(1)Sigma(+))], is formed as the exclusive product under gas phase single collision conditions. We also show that higher energy isomers such as the hitherto unnoticed, ring-strained cyclic BNC(X(3)A') structure, which is isoelectronic to the triplet, cyclic tricarbon molecule, [C(3)(X(3)A(2)')], do exist as local minima. Our studies present the first directed synthesis and observation of gas phase boronisocyanide providing a doorway for further fundamental studies on one of the simplest triatomic molecules composed solely of group III-V elements.

  2. Characterization and quantification of microstructures of a fluorinated terpolymer by both homonuclear and heteronuclear two-dimensional NMR spectroscopy.

    PubMed

    Ok, Salim

    2015-02-01

    Fluoropolymers are usually insoluble in organic solvents. Insolubility of fluoropolymers limits basic characterization such as microstructural investigations. In the family of fluoropolymers, terpolymer of tetrafluorethylene (TFE), hexafluoropropylene (HFP), and vinylidene fluoride (VDF), named THV is one of the newest members. There are nine grades of THV available. Among the nine grades, THV-221 G is an ideal model polymer for basic characterization purposes. THV-221 G is soluble in solvents such as acetone and ethyl acetate. In the current report, both homonuclear and heteronuclear 2D NMR experiments were employed in solution on THV-221 G. The homonuclear gradient correlation spectroscopy NMR measurement revealed that THV has two adjacent TFE units in addition to TFE-HFP sequence orders. The fraction of the microstructures is quantified by the analysis of 1D solution (19)F NMR spectrum. Further, the gradient heteronuclear single quantum coherence experiment helped with the clarification of chemical environments of the units TFE, HFP, and VDF. The 1D solution (13)C NMR spectrum was helpful in clarifying sequence assignments of VDF. It is concluded that THV is a random polymer with a limited fraction of TFE-TFE and TFE-HFP sequence orders in addition to head-to-tail polymerization of VDF unit.

  3. Electron-excited molecule interactions

    SciTech Connect

    Christophorou, L.G. Tennessee Univ., Knoxville, TN . Dept. of Physics)

    1991-01-01

    In this paper the limited but significant knowledge to date on electron scattering from vibrationally/rotationally excited molecules and electron scattering from and electron impact ionization of electronically excited molecules is briefly summarized and discussed. The profound effects of the internal energy content of a molecule on its electron attachment properties are highlighted focusing in particular on electron attachment to vibrationally/rotationally and to electronically excited molecules. The limited knowledge to date on electron-excited molecule interactions clearly shows that the cross sections for certain electron-molecule collision processes can be very different from those involving ground state molecules. For example, optically enhanced electron attachment studies have shown that electron attachment to electronically excited molecules can occur with cross sections 10{sup 6} to 10{sup 7} times larger compared to ground state molecules. The study of electron-excited molecule interactions offers many experimental and theoretical challenges and opportunities and is both of fundamental and technological significance. 54 refs., 15 figs.

  4. Unification of ground-state aromaticity criteria - structure, electron delocalization, and energy - in light of the quantum chemical topology.

    PubMed

    Badri, Zahra; Foroutan-Nejad, Cina

    2016-04-28

    In the present account we investigate a theoretical link between the bond length, electron sharing, and bond energy within the context of quantum chemical topology theories. The aromatic stabilization energy, ASE, was estimated from this theoretical link without using isodesmic reactions for the first time. The ASE values obtained from our method show a meaningful correlation with the number of electrons contributing to the aromaticity. This theoretical link demonstrates that structural, electronic, and energetic criteria of aromaticity - ground-state aromaticity - belong to the same class and guarantees that they assess the same property as aromaticity. Theory suggests that interatomic exchange-correlation potential, obtained from the theory of Interacting Quantum Atoms (IQA), is linearly connected to the delocalization index of Quantum Theory of Atoms in Molecules (QTAIM) and the bond length through a first order approximation. Our study shows that the relationship between energy, structure and electron sharing marginally deviates from the ideal linear form expected from the first order approximation. The observed deviation from linearity was attributed to a different contribution of exchange-correlation to the bond energy for the σ- and π-frameworks. Finally, we proposed two-dimensional energy-structure-based aromaticity indices in analogy to the electron sharing indices of aromaticity. PMID:26678719

  5. Direct rate constant measurements for the reaction of ground-state atomic oxygen with ethylene, 244-1052 K

    SciTech Connect

    Klemm, R.B.; Nesbitt, F.L.; Skolnik, E.G.; Lee, J.H.; Smalley, J.F.

    1987-03-12

    The rate constant for the reaction of ground-state atomic oxygen with ethylene was determined by using two techniques: flash photolysis-resonance fluorescence (FP-RF, 244-1052 K) and discharge flow-resonance fluorescence (DF-RF, 298-1017 K). Kinetic complications due to the presence of molecular oxygen in the FP-RF experiments at high temperatures (T > 800 K) were overcome by using NO as the photolytic source of the O atoms. The rate constant, k/sub 1/ (T), derived in this study exhibits extreme non-Arrhenius behavior, but it can be successfully fit to the sum of exponentials expression, 244-1052 K, k/sub 1/(T) = (1.02 +/- 0.06) x 10/sup -11/ exp(-753 +/- 17 K/T) + (2.75 +/- 0.26) x 10/sup -10/ exp(-4220 +/- 550 K/T), in units of cm/sup 3/ molecule/sup -1/ s/sup -1/. Additionally, a fit of the results of this work to a simple transition-state theory expression and the comparison of these results with those of other workers are discussed.

  6. Unification of ground-state aromaticity criteria - structure, electron delocalization, and energy - in light of the quantum chemical topology.

    PubMed

    Badri, Zahra; Foroutan-Nejad, Cina

    2016-04-28

    In the present account we investigate a theoretical link between the bond length, electron sharing, and bond energy within the context of quantum chemical topology theories. The aromatic stabilization energy, ASE, was estimated from this theoretical link without using isodesmic reactions for the first time. The ASE values obtained from our method show a meaningful correlation with the number of electrons contributing to the aromaticity. This theoretical link demonstrates that structural, electronic, and energetic criteria of aromaticity - ground-state aromaticity - belong to the same class and guarantees that they assess the same property as aromaticity. Theory suggests that interatomic exchange-correlation potential, obtained from the theory of Interacting Quantum Atoms (IQA), is linearly connected to the delocalization index of Quantum Theory of Atoms in Molecules (QTAIM) and the bond length through a first order approximation. Our study shows that the relationship between energy, structure and electron sharing marginally deviates from the ideal linear form expected from the first order approximation. The observed deviation from linearity was attributed to a different contribution of exchange-correlation to the bond energy for the σ- and π-frameworks. Finally, we proposed two-dimensional energy-structure-based aromaticity indices in analogy to the electron sharing indices of aromaticity.

  7. Structure factors for tunneling ionization rates of diatomic molecules

    SciTech Connect

    Saito, Ryoichi; Tolstikhin, Oleg I.; Madsen, Lars Bojer; Morishita, Toru

    2015-05-15

    Within the leading-order, single-active-electron, and frozen-nuclei approximation of the weak-field asymptotic theory, the rate of tunneling ionization of a molecule in an external static uniform electric field is determined by the structure factor for the highest occupied molecular orbital. We present the results of systematic calculations of structure factors for 40 homonuclear and heteronuclear diatomic molecules by the Hartree–Fock method using a numerical grid-based approach implemented in the program X2DHF.

  8. Self-Assembly of Glycine on Cu (001): Does the Ground-state Structure at 0 K is Always Stable at Room Temperature?

    NASA Astrophysics Data System (ADS)

    Xu, Lifang; Xu, Jing; Lin, Zheshuai; Meng, Sheng; Wang, Enge

    2015-03-01

    Glycine on Cu(001) is used as an example to illustrate the critical role of molecular polarity and finite temperature effect in self-assembly of bio-molecules at a metal surface. A unified picture for glycine self-assembly on Cu(001) is derived based on full polarity compensation considerations. Temperature plays a non-trivial role: the ground-state structure at 0 K is absent at room temperature, where intermolecular hydrogen bonding overweighs competing molecule-substrate interactions. The unique p(2 ×4) structure predicted as the most stable structure was confirmed by ab initio molecular dynamics simulations, whose scanning tunneling microscopy images and anisotropic free-electron-like dispersion are in excellent agreement with experiments. Moreover, the rich self-assembling patterns including the heterochiral and homochiral phases, and their interrelationships are entirely governed by the same mechanism.

  9. Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. I. Li2, Be2, B2, and C2.

    PubMed

    Bezugly, Viktor; Wielgus, Pawel; Kohout, Miroslav; Wagner, Frank R

    2010-05-01

    Electron localizability indicators based on the parallel-spin electron pair density (ELI-D) and the antiparallel-spin electron pair density (ELIA) are studied for the correlated ground-state wavefunctions of Li(2), Be(2), B(2), and C(2) diatomic molecules. Different basis sets and reference spaces are used for the multireference configuration interaction method following the complete active space calculations to investigate the local effect of electron correlation on the extent of electron localizability in position space determined by the two functionals. The results are complemented by calculations of effective bond order, vibrational frequency, and Laplacian of the electron density at the bond midpoint. It turns out that for Li(2), B(2), and C(2) the reliable topology of ELI-D is obtained only at the correlated level of theory.

  10. Resonance Raman characterization of different forms of ground-state 8-bromo-7-hydroxyquinoline caged acetate in aqueous solutions.

    PubMed

    An, Hui-Ying; Ma, Chensheng; Nganga, Jameil L; Zhu, Yue; Dore, Timothy M; Phillips, David Lee

    2009-03-26

    The 8-bromo-7-hydroxyquinolinyl group (BHQ) is a derivative of 7-hydroxyquinoline (7-HQ) and BHQ molecules coexisting as different forms in aqueous solution. Absorption and resonance Raman spectroscopic methods were used to examine 8-bromo-7-hydroxyquinoline protected acetate (BHQ-OAc) in acetonitrile (MeCN), H(2)O/MeCN (60:40, v/v, pH 6 approximately 7), and NaOH-H(2)O/MeCN (60:40, v/v, pH 11 approximately 12) to obtain a better characterization of the forms of the ground-state species of BHQ-OAc in aqueous solutions and to examine their properties. The absorption spectra of BHQ-OAc in water show no absorption bands of the tautomeric species unlike the strong band at about 400 nm observed for the tautomeric form in 7-HQ aqueous solution. The resonance Raman spectra in conjunction with Raman spectra predicted from density functional theory (DFT) calculations reveal the observation of a double Raman band system characteristic of the neutral form (the nominal C=C ring stretching, C-N stretching, and O-H bending modes at 1564 and 1607 cm(-1)) and a single Raman band diagnostic of the enol-deprotonated anionic form (the nominal C=C ring, C-N, and C-O(-) stretching modes in the 1593 cm(-1) region). These results suggest that the neutral form of BHQ-OAc is the major species in neutral aqueous solution. There is a modest increase in the amount of the anionic form and a big decrease in the amount of the tautomeric form of the molecules for BHQ-OAc compared to 7-HQ in neutral aqueous solution. The presence of the 8-bromo group and/or competitive hydrogen bonding that hinder the formation and transfer process of a BHQ-OAc-water cyclic complex may be responsible for this large substituent effect. PMID:19296708

  11. Disorder Strength and Field-Driven Ground State Domain Formation in Artificial Spin Ice: Experiment, Simulation, and Theory

    NASA Astrophysics Data System (ADS)

    Budrikis, Zoe; Morgan, J. P.; Akerman, J.; Stein, A.; Politi, Paolo; Langridge, S.; Marrows, C. H.; Stamps, R. L.

    2012-07-01

    Quenched disorder affects how nonequilibrium systems respond to driving. In the context of artificial spin ice, an athermal system comprised of geometrically frustrated classical Ising spins with a twofold degenerate ground state, we give experimental and numerical evidence of how such disorder washes out edge effects and provide an estimate of disorder strength in the experimental system. We prove analytically that a sequence of applied fields with fixed amplitude is unable to drive the system to its ground state from a saturated state. These results should be relevant for other systems where disorder does not change the nature of the ground state.

  12. Self-, N2-, O2-broadening coefficients and line parameters of HFC-32 for ν7 band and ground state transitions from infrared and microwave spectroscopy

    NASA Astrophysics Data System (ADS)

    Tasinato, Nicola; Turchetto, Arianna; Puzzarini, Cristina; Stoppa, Paolo; Pietropolli Charmet, Andrea; Giorgianni, Santi

    2014-09-01

    Hydrofluorocarbons have been used as replacement gases of chlorofluorocarbons, since the latter have been phased out by the Montreal Protocol due to their environmental hazardous ozone-depleting effects. This is also the case of difluoromethane (CH2F2, HFC-32), which nowadays is widely used in refrigerant mixtures together with CF3CH3, CF3CH2F, and CF3CHF2. Due to its commercial use, in the last years, the atmospheric concentration of HFC-32 has increased significantly. However, this molecule presents strong absorptions within the 8-12 μm atmospheric window, and hence it is a greenhouse gas which contributes to global warming. Although over the years several experimental and theoretical investigations dealt with the spectroscopic properties of CH2F2, up to now pressure broadening coefficients have never been determined. In the present work, the line-by-line parameters of CH2F2 are retrieved for either ground state or ν7 band transitions by means of microwave (MW) and infrared (IR) absorption spectroscopy, respectively. In particular, laboratory experiments are carried out on 9 pure rotational transitions of the ground state and 26 ro-vibrational transitions belonging to the ν7 band lying around 8.2 μm within the atmospheric region. Measurements are carried out at room temperature on self-perturbed CH2F2 as well as on CH2F2 perturbed by N2 and O2. The line shape analysis leads to the first determination of self-, N2-, O2-, and air-broadening coefficients, and also of line intensities (IR). Upon comparison, broadening coefficients of ground state transitions are larger than those of the ν7 band, and no clear dependence on the rotational quantum numbers can be reported. The obtained results represent basic information for the atmospheric modelling of this compound as well as for remote sensing applications.

  13. Structure of small clusters of parahydrogen molecules

    SciTech Connect

    Guardiola, Rafael; Navarro, Jesus

    2006-08-15

    The ground state energies and the one-body densities of parahydrogen clusters have been systematically calculated by the diffusion Monte Carlo technique in steps of one molecule from 3 to 50 molecules. These calculations show that parahydrogen clusters exhibit a clear geometrical order which excludes any liquidlike structure. A definite confirmation of the magic size for the cluster with 13 molecules is also obtained.

  14. Microwave Stark decelerator for polar molecules

    SciTech Connect

    Enomoto, Katsunari; Momose, Takamasa

    2005-12-15

    We propose a method to decelerate polar molecules from a beam using a microwave field. A moving standing wave of a microwave electric field causes an ac Stark shift to polar molecules and decelerates them. The method is applicable to polar molecules in rotational ground states and can be used to directly load a microwave trap. Numerical simulations are presented indicating large phase-space acceptance volume.

  15. Competing ground states of strongly correlated bosons in the Harper-Hofstadter-Mott model

    NASA Astrophysics Data System (ADS)

    Natu, Stefan S.; Mueller, Erich J.; Das Sarma, S.

    2016-06-01

    Using an efficient cluster approach, we study the physics of two-dimensional lattice bosons in a strong magnetic field in the regime where the tunneling is much weaker than the on-site interaction strength. We study both the dilute, hard-core bosons at filling factors much smaller than unity occupation per site and the physics in the vicinity of the superfluid-Mott lobes as the density is tuned away from unity. For hard-core bosons, we carry out extensive numerics for a fixed flux per plaquette ϕ =1 /5 and ϕ =1 /3 . At large flux, the lowest-energy state is a strongly correlated superfluid, analogous to He-4, in which the order parameter is dramatically suppressed, but nonzero. At filling factors ν =1 /2 ,1 , we find competing incompressible states which are metastable. These appear to be commensurate density wave states. For small flux, the situation is reversed and the ground state at ν =1 /2 is an incompressible density wave solid. Here, we find a metastable lattice supersolid phase, where superfluidity and density wave order coexist. We then perform careful numerical studies of the physics near the vicinity of the Mott lobes for ϕ =1 /2 and ϕ =1 /4 . At ϕ =1 /2 , the superfluid ground state has commensurate density wave order. At ϕ =1 /4 , incompressible phases appear outside the Mott lobes at densities n =1.125 and n =1.25 , corresponding to filling fractions ν =1 /2 and 1, respectively. These phases, which are absent in single-site mean-field theory, are metastable and have slightly higher energy than the superfluid, but the energy difference between them shrinks rapidly with increasing cluster size, suggestive of an incompressible ground state. We thus explore the interplay between Mott physics, magnetic Landau levels, and superfluidity, finding a rich phase diagram of competing compressible and incompressible states.

  16. Theoretical study of the ground-state structures and properties of niobium hydrides under pressure

    NASA Astrophysics Data System (ADS)

    Gao, Guoying; Hoffmann, Roald; Ashcroft, N. W.; Liu, Hanyu; Bergara, Aitor; Ma, Yanming

    2013-11-01

    As part of a search for enhanced superconductivity, we explore theoretically the ground-state structures and properties of some hydrides of niobium over a range of pressures and particularly those with significant hydrogen content. A primary motivation originates with the observation that under normal conditions niobium is the element with the highest superconducting transition temperature (Tc), and moreover some of its compounds are metals again with very high Tc's. Accordingly, combinations of niobium with hydrogen, with its high dynamic energy scale, are also of considerable interest. This is reinforced further by the suggestion that close to its insulator-metal transition, hydrogen may be induced to enter the metallic state somewhat prematurely by the addition of a relatively small concentration of a suitable transition metal. Here, the methods used correctly reproduce some ground-state structures of niobium hydrides at even higher concentrations of niobium. Interestingly, the particular stoichiometries represented by NbH4 and NbH6 are stabilized at fairly low pressures when proton zero-point energies are included. While no paired H2 units are found in any of the hydrides we have studied up to 400 GPa, we do find complex and interesting networks of hydrogens around the niobiums in high-pressure NbH6. The Nb-Nb separations in NbHn are consistently larger than those found in Nb metal at the respective pressures. The structures found in the ground states of the high hydrides, many of them metallic, suggest that the coordination number of hydrogens around each niobium atom grows approximately as 4n in NbHn (n = 1-4), and is as high as 20 in NbH6. NbH4 is found to be a plausible candidate to become a superconductor at high pressure, with an estimated Tc ˜ 38 K at 300 GPa.

  17. Ab initio optimization principle for the ground states of translationally invariant strongly correlated quantum lattice models

    NASA Astrophysics Data System (ADS)

    Ran, Shi-Ju

    2016-05-01

    In this work, a simple and fundamental numeric scheme dubbed as ab initio optimization principle (AOP) is proposed for the ground states of translational invariant strongly correlated quantum lattice models. The idea is to transform a nondeterministic-polynomial-hard ground-state simulation with infinite degrees of freedom into a single optimization problem of a local function with finite number of physical and ancillary degrees of freedom. This work contributes mainly in the following aspects: (1) AOP provides a simple and efficient scheme to simulate the ground state by solving a local optimization problem. Its solution contains two kinds of boundary states, one of which play the role of the entanglement bath that mimics the interactions between a supercell and the infinite environment, and the other gives the ground state in a tensor network (TN) form. (2) In the sense of TN, a novel decomposition named as tensor ring decomposition (TRD) is proposed to implement AOP. Instead of following the contraction-truncation scheme used by many existing TN-based algorithms, TRD solves the contraction of a uniform TN in an opposite way by encoding the contraction in a set of self-consistent equations that automatically reconstruct the whole TN, making the simulation simple and unified; (3) AOP inherits and develops the ideas of different well-established methods, including the density matrix renormalization group (DMRG), infinite time-evolving block decimation (iTEBD), network contractor dynamics, density matrix embedding theory, etc., providing a unified perspective that is previously missing in this fields. (4) AOP as well as TRD give novel implications to existing TN-based algorithms: A modified iTEBD is suggested and the two-dimensional (2D) AOP is argued to be an intrinsic 2D extension of DMRG that is based on infinite projected entangled pair state. This paper is focused on one-dimensional quantum models to present AOP. The benchmark is given on a transverse Ising

  18. Singlet Ground State of the Quantum Antiferromagnet Ba3CuSb2O9

    NASA Astrophysics Data System (ADS)

    Quilliam, J. A.; Bert, F.; Kermarrec, E.; Payen, C.; Guillot-Deudon, C.; Bonville, P.; Baines, C.; Luetkens, H.; Mendels, P.

    2012-09-01

    We present local probe results on the honeycomb lattice antiferromagnet Ba3CuSb2O9. Muon spin relaxation measurements in a zero field down to 20 mK show unequivocally that there is a total absence of spin freezing in the ground state. Sb NMR measurements allow us to track the intrinsic susceptibility of the lattice, which shows a maximum at around 55 K and drops to zero in the low-temperature limit. The spin-lattice relaxation rate shows two characteristic energy scales, including a field-dependent crossover to exponential low-temperature behavior, implying gapped magnetic excitations.

  19. Electronic Structure and Ground State Properties of Non-Magnetic NiPt Systems

    NASA Astrophysics Data System (ADS)

    PAUDYAL, DURGA; MOOKERJEE, ABHIJIT

    We have studied the electronic properties like density of states and band structures and also the ground state properties like formation energy, cohesive energy, bulk modulus and structural energy of NiPt system using the linearized muffin-tin orbital method introduced by Andersen.1,2 In an earlier communication we had argued that both charge neutrality and scalar relativistic corrections are very important for the high concentration of Pt alloys. The calculations here, were, therefore, carried out with charge neutrality as well as with and without scalar relativistic correction for comparison.

  20. Towards photonic quantum simulation of ground states of frustrated Heisenberg spin systems.

    PubMed

    Ma, Xiao-song; Dakić, Borivoje; Kropatschek, Sebastian; Naylor, William; Chan, Yang-hao; Gong, Zhe-xuan; Duan, Lu-ming; Zeilinger, Anton; Walther, Philip

    2014-01-01

    Photonic quantum simulators are promising candidates for providing insight into other small- to medium-sized quantum systems. Recent experiments have shown that photonic quantum systems have the advantage to exploit quantum interference for the quantum simulation of the ground state of Heisenberg spin systems. Here we experimentally characterize this quantum interference at a tuneable beam splitter and further investigate the measurement-induced interactions of a simulated four-spin system by comparing the entanglement dynamics using pairwise concurrence. We also study theoretically a four-site square lattice with next-nearest neighbor interactions and a six-site checkerboard lattice, which might be in reach of current technology.

  1. A modified coupled pair functional approach. [for dipole moment calculation of metal hydride ground states

    NASA Technical Reports Server (NTRS)

    Chong, D. P.; Langhoff, S. R.

    1986-01-01

    A modified coupled pair functional (CPF) method is presented for the configuration interaction problem that dramatically improves properties for cases where the Hartree-Fock reference configuration is not a good zeroth-order wave function description. It is shown that the tendency for CPF to overestimate the effect of higher excitations arises from the choice of the geometric mean for the partial normalization denominator. The modified method is demonstrated for ground state dipole moment calculations of the NiH, CuH, and ZnH transition metal hydrides, and compared to singles-plus-doubles configuration interaction and the Ahlrichs et al. (1984) CPF method.

  2. Ground state hyperfine splitting in 6,7Li atoms and the nuclear structure.

    PubMed

    Puchalski, Mariusz; Pachucki, Krzysztof

    2013-12-13

    Relativistic and QED corrections are calculated for a hyperfine splitting of the 2S1/2 ground state in 6,7Li atoms with a numerically exact account for electronic correlations. The resulting theoretical predictions achieve such a precision level that, by comparison with experimental values, they enable determination of the nuclear properties. In particular, the obtained results show that the 7Li nucleus, having a charge radius smaller than 6Li, has about a 40% larger Zemach radius. Together with known differences in the electric quadrupole and magnetic dipole moments, this calls for a deeper understanding of the Li nuclear structure.

  3. Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation

    SciTech Connect

    Albus, Alexander P.; Wilkens, Martin; Illuminati, Fabrizio

    2003-06-01

    We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse.

  4. Ground-State Band and Deformation of the Z = 102 Isotope N {sup 254}

    SciTech Connect

    Reiter, P.; Khoo, T.L.; Lister, C.J.; Seweryniak, D.; Ahmad, I.; Alcorta, M.; Carpenter, M.P.; Cizewski, J.A.; Davids, C.N.; Gervais, G.; Greene, J.P.; Henning, W.F.; Janssens, R.V.; Lauritsen, T.; Siem, S.; Sonzogni, A.A.; Sullivan, D.; Uusitalo, J.; Wiedenhoever, I.; Amzal, N.; Butler, P.A.; Chewter, A.J.; Greenlees, P.T.; Herzberg, R.; Jones, G.D.; Cizewski, J.A.; Ding, K.Y.; Fotiades, N.; Fox, J.D.; Korten, W.; Vetter, K.; Siem, S.

    1999-01-01

    The ground-state band of the Z=102 isotope {sup 254}No has been identified up to spin 14, indicating that the nucleus is deformed. The deduced quadrupole deformation, {beta}=0.27 , is in agreement with theoretical predictions. These observations confirm that the shell-correction energy responsible for the stability of transfermium nuclei is partly derived from deformation. The survival of {sup 254}No up to spin 14 means that its fission barrier persists at least up to that spin. {copyright} {ital 1999} {ital The American Physical Society }

  5. The ground state of the D = 11 supermembrane and matrix models on compact regions

    NASA Astrophysics Data System (ADS)

    Boulton, Lyonell; Garcia del Moral, Maria Pilar; Restuccia, Alvaro

    2016-09-01

    We establish a general framework for the analysis of boundary value problems of matrix models at zero energy on compact regions. We derive existence and uniqueness of ground state wavefunctions for the mass operator of the D = 11 regularized supermembrane theory, that is the N = 16 supersymmetric SU (N) matrix model, on balls of finite radius. Our results rely on the structure of the associated Dirichlet form and a factorization in terms of the supersymmetric charges. They also rely on the polynomial structure of the potential and various other supersymmetric properties of the system.

  6. Magnetic Polarization of the Americium J =0 Ground State in AmFe2

    NASA Astrophysics Data System (ADS)

    Magnani, N.; Caciuffo, R.; Wilhelm, F.; Colineau, E.; Eloirdi, R.; Griveau, J.-C.; Rusz, J.; Oppeneer, P. M.; Rogalev, A.; Lander, G. H.

    2015-03-01

    Trivalent americium has a nonmagnetic (J =0 ) ground state arising from the cancellation of the orbital and spin moments. However, magnetism can be induced by a large molecular field if Am3 + is embedded in a ferromagnetic matrix. Using the technique of x-ray magnetic circular dichroism, we show that this is the case in AmFe2 . Since ⟨Jz⟩=0 , the spin component is exactly twice as large as the orbital one, the total Am moment is opposite to that of Fe, and the magnetic dipole operator ⟨Tz⟩ can be determined directly; we discuss the progression of the latter across the actinide series.

  7. Existence and concentration of positive ground states for a Kirchhoff equation involving critical Sobolev exponent

    NASA Astrophysics Data System (ADS)

    Liu, Zhisu; Guo, Shangjiang

    2015-06-01

    In this paper, we consider the following semilinear Kirchhoff type equation where is a small parameter, , a, b are positive constants, μ > 0 is a parameter, and the nonlinear growth of | u|4 u reaches the Sobolev critical exponent since 2* = 6 for three spatial dimensions. We prove the existence of a positive ground state solution with exponential decay at infinity for μ > 0 and sufficiently small under some suitable conditions on the nonnegative functions V, K and Q. Moreover, concentrates around a global minimum point of V as . The methods used here are based on the concentration-compactness principle of Lions.

  8. Competing Magnetic Ground States in A-Site Layer Ordered Manganites

    NASA Astrophysics Data System (ADS)

    Dabrowski, B.; Chmaissem, O.; Ren, Y.; Brown, D. E.; Kolesnik, S.; Mais, J.

    2010-03-01

    We report the discovery of competing ground states near a multicritical point in A-site layer ordered La1-xBa1+xMn2O6 materials. We demonstrate the dual effects of deliberately introduced disorder on the system's stability, the freezing of the competing states, and the drastic reduction in magnetic fields required for the suppression of charge and orbital ordered phases. Our work suggests that quenched disorder is not the primary reason for phase separation and magnetoresistance, and that increased doping leads to electronic phase separation.

  9. Ground states of bilayered and extended t-J-U models

    NASA Astrophysics Data System (ADS)

    Voo, Khee-Kyun

    2015-09-01

    The ground states of bilayered and extended t-J-U models are investigated with renormalized mean field theory. The trial wave functions are Gutzwiller projected Hartree-Fock states, and the site double occupancies are variational parameters. It is found that a spontaneous interlayer phase separation (PS) may arise in bilayers. In electron-hole doping asymmetric systems, the propensity for PS is stronger in electron doped bands. Via a PS, superconductivity can survive to lower doping densities, and antiferromagnetism in electron doped systems may survive to higher doping densities. The result is related to the superconducting cuprates.

  10. Auditory Power-Law Activation Avalanches Exhibit a Fundamental Computational Ground State

    NASA Astrophysics Data System (ADS)

    Stoop, Ruedi; Gomez, Florian

    2016-07-01

    The cochlea provides a biological information-processing paradigm that we are only beginning to understand in its full complexity. Our work reveals an interacting network of strongly nonlinear dynamical nodes, on which even a simple sound input triggers subnetworks of activated elements that follow power-law size statistics ("avalanches"). From dynamical systems theory, power-law size distributions relate to a fundamental ground state of biological information processing. Learning destroys these power laws. These results strongly modify the models of mammalian sound processing and provide a novel methodological perspective for understanding how the brain processes information.

  11. Ground-state candidate for the classical dipolar kagome Ising antiferromagnet

    NASA Astrophysics Data System (ADS)

    Chioar, I. A.; Rougemaille, N.; Canals, B.

    2016-06-01

    We have investigated the low-temperature thermodynamic properties of the classical dipolar kagome Ising antiferromagnet using Monte Carlo simulations, in the quest for the ground-state manifold. In spite of the limitations of a single-spin-flip approach, we managed to identify certain ordering patterns in the low-temperature regime and we propose a candidate for this unknown state. This configuration presents some intriguing features and is fully compatible with the extrapolations of the at-equilibrium thermodynamic behavior sampled so far, making it a very likely choice for the dipolar long-range ordered state of the classical kagome Ising antiferromagnet.

  12. Excitations of {sup 1}P levels of zinc by electron impact on the ground state

    SciTech Connect

    Fursa, Dmitry V.; Bray, Igor; Panajotovic, R.; Sevic, D.; Pejcev, V.; Marinkovic, B.P.; Filipovic, D.M.

    2005-07-15

    We present results of a joint theoretical and experimental investigation of electron scattering from the 4s{sup 2} {sup 1}S ground state of zinc. The 4s4p {sup 1}P{sup o} and 4s5p {sup 1}P{sup o} differential cross sections were measured at scattering angles between 10 degree sign and 150 degree sign and electron-energies of 15, 20, 25, 40, and 60 eV. Corresponding convergent close-coupling calculations have been performed and are compared with experiment.

  13. Auditory Power-Law Activation Avalanches Exhibit a Fundamental Computational Ground State.

    PubMed

    Stoop, Ruedi; Gomez, Florian

    2016-07-15

    The cochlea provides a biological information-processing paradigm that we are only beginning to understand in its full complexity. Our work reveals an interacting network of strongly nonlinear dynamical nodes, on which even a simple sound input triggers subnetworks of activated elements that follow power-law size statistics ("avalanches"). From dynamical systems theory, power-law size distributions relate to a fundamental ground state of biological information processing. Learning destroys these power laws. These results strongly modify the models of mammalian sound processing and provide a novel methodological perspective for understanding how the brain processes information.

  14. Fast ground-state cooling of mechanical resonators with time-dependent optical cavities

    NASA Astrophysics Data System (ADS)

    Li, Yong; Wu, Lian-Ao; Wang, Z. D.

    2011-04-01

    We propose a feasible scheme to cool down a mechanical resonator (MR) in a three-mirror cavity optomechanical system with controllable external optical driving fields. Under the Born-Oppenheimer approximation, the whole dynamics of the mechanical resonator and cavities is reduced to that of a time-dependent harmonic oscillator, whose effective frequency can be controlled through the optical driving fields. The fast cooling of the MR can be realized by controlling the amplitude of the optical driving fields. Significantly, we further show that the ground-state cooling may be achieved via the three-mirror cavity optomechanical system without the resolved sideband condition.

  15. Ground-state properties of a dilute homogeneous Bose gas of hard disks in two dimensions

    SciTech Connect

    Mazzanti, F.; Polls, A.; Fabrocini, A.

    2005-03-01

    The energy and structure of a dilute hard-disks Bose gas are studied in the framework of a variational many-body approach based on a Jastrow correlated ground-state wave function. The asymptotic behaviors of the radial distribution function and the one-body density matrix are analyzed after solving the Euler equation obtained by a free minimization of the hypernetted chain energy functional. Our results show important deviations from those of the available low density expansions, already at gas parameter values x{approx}0.001. The condensate fraction in 2D is also computed and found generally lower than the 3D one at the same x.

  16. Theoretical investigation of boundary contours of ground-state atoms in uniform electric fields

    NASA Astrophysics Data System (ADS)

    Shi, Hua; Zhao, Dong-Xia; Yang, Zhong-Zhi

    2015-12-01

    The boundary contours were investigated for first 54 ground-state atoms of the periodic table when they are in uniform electric fields of strengths 106, 107 and 108 V/m. The atomic characteristic boundary model in combination with an ab-initio method was employed. Some regularities of the deformation of atoms, ΔR, in above electric fields are revealed. Furthermore, atomic polarisabilities of the first 54 elements of the periodic table are shown to correlate strongly with the mean variation rate of atomic radial size divided by the strength of the electric field F, ?, which provides a predictive method of calculating atomic polarisabilities of 54 atoms.

  17. Measurements of the Ground-State Polarizabilities of Cs, Rb, and K using Atom Interferometry

    NASA Astrophysics Data System (ADS)

    Gregoire, Maxwell; Hromada, Ivan; Holmgren, William; Trubko, Raisa; Cronin, Alex

    2016-05-01

    We measured the ground-state static electric-dipole polarizabilities of Cs, Rb, and K atoms with 0.2% uncertainty using a three-nanograting Mach-Zehnder atom beam interferometer. Since thermal Cs atoms have short de Broglie wavelengths, we developed measurement methods that do not require resolved atom diffraction: we used phase choppers to measure atomic beam velocity distributions, and electric field gradients to induce polarizability-dependent phase shifts. Our measurements provide benchmark tests for atomic structure calculations and thus test the underlying theory used to interpret atomic parity non-conservation experiments.

  18. Ground State Properties of Ising Chain with Random Monomer-Dimer Couplings

    NASA Astrophysics Data System (ADS)

    Ardebili, S. Bahareh Seyedein; Sepehrinia, Reza

    2016-05-01

    We study analytically the one-dimensional Ising model with a random binary distribution of ferromagnetic and antiferromagnetic exchange couplings at zero temperature. We introduce correlations in the disorder by assigning a dimer of one type of coupling with probability x, and a monomer of the other type with probability 1-x. We find that the magnetization behaves differently from the original binary model. In particular, depending on which type of coupling comes in dimers, magnetization jumps vanish at a certain set of critical fields. We explain the results based on the structure of ground state spin configuration.

  19. Auditory Power-Law Activation Avalanches Exhibit a Fundamental Computational Ground State.

    PubMed

    Stoop, Ruedi; Gomez, Florian

    2016-07-15

    The cochlea provides a biological information-processing paradigm that we are only beginning to understand in its full complexity. Our work reveals an interacting network of strongly nonlinear dynamical nodes, on which even a simple sound input triggers subnetworks of activated elements that follow power-law size statistics ("avalanches"). From dynamical systems theory, power-law size distributions relate to a fundamental ground state of biological information processing. Learning destroys these power laws. These results strongly modify the models of mammalian sound processing and provide a novel methodological perspective for understanding how the brain processes information. PMID:27472144

  20. Asymptotic Behaviour of the Ground State of Singularly Perturbed Elliptic Equations

    NASA Astrophysics Data System (ADS)

    Piatnitski, Andrey L.

    The ground state of a singularly perturbed nonselfadjoint elliptic operator defined on a smooth compact Riemannian manifold with metric aij(x)=(aij(x))-1, is studied. We investigate the limiting behaviour of the first eigenvalue of this operator as μ goes to zero, and find the logarithmic asymptotics of the first eigenfunction everywhere on the manifold. The results are formulated in terms of auxiliary variational problems on the manifold. This approach also allows to study the general singularly perturbed second order elliptic operator on a bounded domain in Rn.

  1. Measurement of positronium thermalization in isobutane gas for precision measurement of ground-state hyperfine splitting

    NASA Astrophysics Data System (ADS)

    Ishida, A.; Namba, T.; Asai, S.

    2016-03-01

    The thermalization parameter of positronium in pure isobutane gas was measured in order to take into account the thermalization effect on precision measurements of the ground-state hyperfine splitting (HFS) of positronium. The momentum-transfer cross section was measured to be {σ }{{m}}=47.2+/- 6.7 {\\mathringA }2 for positroniums with kinetic energy below 0.17 eV. Using this value, our new HFS experiment revealed that the positronium thermalization effect on HFS was as large as 10+/- 2 {ppm}. In this article, we show the details of Ps thermalization measurement, which have not been published before, and also its effect on HFS.

  2. GSGPEs: A MATLAB code for computing the ground state of systems of Gross-Pitaevskii equations

    NASA Astrophysics Data System (ADS)

    Caliari, Marco; Rainer, Stefan

    2013-03-01

    GSGPEs is a Matlab/GNU Octave suite of programs for the computation of the ground state of systems of Gross-Pitaevskii equations. It can compute the ground state in the defocusing case, for any number of equations with harmonic or quasi-harmonic trapping potentials, in spatial dimension one, two or three. The computation is based on a spectral decomposition of the solution into Hermite functions and direct minimization of the energy functional through a Newton-like method with an approximate line-search strategy. Catalogue identifier: AENT_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AENT_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 1417 No. of bytes in distributed program, including test data, etc.: 13673 Distribution format: tar.gz Programming language: Matlab/GNU Octave. Computer: Any supporting Matlab/GNU Octave. Operating system: Any supporting Matlab/GNU Octave. RAM: About 100 MB for a single three-dimensional equation (test run output). Classification: 2.7, 4.9. Nature of problem: A system of Gross-Pitaevskii Equations (GPEs) is used to mathematically model a Bose-Einstein Condensate (BEC) for a mixture of different interacting atomic species. The equations can be used both to compute the ground state solution (i.e., the stationary order parameter that minimizes the energy functional) and to simulate the dynamics. For particular shapes of the traps, three-dimensional BECs can be also simulated by lower dimensional GPEs. Solution method: The ground state of a system of Gross-Pitaevskii equations is computed through a spectral decomposition into Hermite functions and the direct minimization of the energy functional. Running time: About 30 seconds for a single three-dimensional equation with d.o.f. 40 for each spatial direction (test run output).

  3. Ground-state properties of the retinal molecule: from quantum mechanical to classical mechanical computations of retinal proteins

    SciTech Connect

    Suhai, Sandor

    2011-01-01

    Retinal proteins are excellent systems for understanding essential physiological processes such as signal transduction and ion pumping. Although the conjugated polyene system of the retinal chromophore is best described with quantum mechanics, simulations of the long-timescale dynamics of a retinal protein in its physiological, flexible, lipid-membrane environment can only be performed at the classical mechanical level. Torsional energy barriers are a critical ingredient of the classical force-field parameters. Here we review briefly current retinal force fields and discuss new quantum mechanical computations to assess how the retinal Schiff base model and the approach used to derive the force-field parameters may influence the torsional potentials.

  4. Ratio of forbidden transition rates in the ground-state configuration of O ii

    NASA Astrophysics Data System (ADS)

    Han, Xiao-Ying; Gao, Xiang; Zeng, De-Ling; Yan, Jun; Li, Jia-Ming

    2012-06-01

    Based on a set of “quasicomplete bases,” using the large-scale multiconfiguration Dirac-Fock (MCDF) method, we calculate the forbidden electric quadrupole (E2) and magnetic dipole (M1) transition rates of the transitions 2D5/2,3/2o→4S3/2o of the O ii ground state considering the quantum electrodynamics (QED) corrections. Our calculations demonstrate that the Breit interactions are most important among all the QED corrections. The calculated E2 and M1 transition rates converge in a systematical and uniform manner with the extending orbital basis and the calculation uncertainty of 2.5% is achieved by considering the valence- and core-excitation correlations totally. With the converged transition rates, a value of the intensity ratio between the two transitions in high-electron-density limit in planetary nebulas is given, that is, r(∞)=0.363±0.009, which is within the overlap of the different observations and with the least uncertainty up to now. In addition, the E2 and M1 transition rates of two transitions 2P3/2,1/2o→4S3/2o of O ii ground state and the ratio between the two transition rates in high-electron-density limit are calculated and compared with the previous results.

  5. Hartree-Fock many-body perturbation theory for nuclear ground-states

    NASA Astrophysics Data System (ADS)

    Tichai, Alexander; Langhammer, Joachim; Binder, Sven; Roth, Robert

    2016-05-01

    We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT) as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree-Fock solution for the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to the divergent MBPT series obtained with a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation is not feasible, we perform third-order calculations and compare to advanced ab initio coupled-cluster results for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into the tin isotopic chain in excellent agreement with the best available coupled-cluster calculations at a fraction of the computational cost.

  6. Quantum Electrodynamics in Strong Electric Fields: The Ground-State Lamb Shift in Hydrogenlike Uranium

    SciTech Connect

    Gumberidze, A.; Stoehlker, Th.; Tashenov, S.; Banas, D.; Beckert, K.; Beller, P.; Beyer, H.F.; Bosch, F.; Hagmann, S.; Kozhuharov, C.; Liesen, D.; Nolden, F.; Mokler, P.H.; Steck, M.; Ma, X.; Sierpowski, D.

    2005-06-10

    X-ray spectra following radiative recombination of free electrons with bare uranium ions (U{sup 92+}) were measured at the electron cooler of the ESR storage ring. The most intense lines observed in the spectra can be attributed to the characteristic Lyman ground-state transitions and to the recombination of free electrons into the K shell of the ions. Our experiment was carried out by utilizing the deceleration technique which leads to a considerable reduction of the uncertainties associated with Doppler corrections. This, in combination with the 0 deg. observation geometry, allowed us to determine the ground-state Lamb shift in hydrogenlike uranium (U{sup 91+}) from the observed x-ray lines with an accuracy of 1%. The present result is about 3 times more precise than the most accurate value available up to now and provides the most stringent test of bound-state quantum electrodynamics for one-electron systems in the strong-field regime.

  7. Adiabatic corrections to holographic entanglement in thermofield doubles and confining ground states

    NASA Astrophysics Data System (ADS)

    Marolf, Donald; Wien, Jason

    2016-09-01

    We study entanglement in states of holographic CFTs defined by Euclidean path integrals over geometries with slowly varying metrics. In particular, our CFT space-times have S 1 fibers whose size b varies along one direction ( x) of an {{R}}^{{{}^d}^{-1}} base. Such examples respect an {{R}}^{{{}^d}^{-2}} Euclidean symmetry. Treating the S 1 direction as time leads to a thermofield double state on a spacetime with adiabatically varying redshift, while treating another direction as time leads to a confining ground state with slowly varying confinement scale. In both contexts the entropy of slab-shaped regions defined by | x - x 0| ≤ L exhibits well-known phase transitions at length scales L = L crit characterizing the CFT entanglements. For the thermofield double, the numerical coefficients governing the effect of variations in b( x) on the transition are surprisingly small and exhibit an interesting change of sign: gradients reduce L crit for d ≤ 3 but increase L crit for d ≥ 4. This means that, while for general L > L crit they significantly increase the mutual information of opposing slabs as one would expect, for d ≥ 4 gradients cause a small decrease near the phase transition. In contrast, for the confining ground states gradients always decrease L crit, with the effect becoming more pronounced in higher dimensions.

  8. Direct experimental evidence for a multiparticle-hole ground state configuration of deformed 33Mg

    NASA Astrophysics Data System (ADS)

    Datta, Ushasi; Rahaman, A.; Aumann, T.; Beceiro-Novo, S.; Boretzky, K.; Caesar, C.; Carlson, B. V.; Catford, W. N.; Chakraborty, S.; Chartier, M.; Cortina-Gil, D.; de Angelis, G.; Diaz Fernandez, P.; Emling, H.; Ershova, O.; Fraile, L. M.; Geissel, H.; Gonzalez-Diaz, D.; Jonson, B.; Johansson, H.; Kalantar-Nayestanaki, N.; Kröll, T.; Krücken, R.; Kurcewicz, J.; Langer, C.; Le Bleis, T.; Leifels, Y.; Marganiec, J.; Münzenberg, G.; Najafi, M. A.; Nilsson, T.; Nociforo, C.; Panin, V.; Paschalis, S.; Plag, R.; Reifarth, R.; Ricciardi, V.; Rossi, D.; Scheit, H.; Scheidenberger, C.; Simon, H.; Taylor, J. T.; Togano, Y.; Typel, S.; Volkov, V.; Wagner, A.; Wamers, F.; Weick, H.; Weigand, M.; Winfield, J. S.; Yakorev, D.; Zoric, M.

    2016-09-01

    The first direct experimental evidence of a multiparticle-hole ground state configuration of the neutron-rich 33Mg isotope has been obtained via intermediate energy (400 A MeV) Coulomb dissociation measurement. The major part ˜(70 ±13 )% of the cross section is observed to populate the excited states of 32Mg after the Coulomb breakup of 33Mg. The shapes of the differential Coulomb dissociation cross sections in coincidence with different core excited states favor that the valence neutron occupies both the s1 /2 and p3 /2 orbitals. These experimental findings suggest a significant reduction and merging of s d -p f shell gaps at N ˜20 and 28. The ground state configuration of 33Mg is predominantly a combination of 32Mg(3.0 ,3.5 MeV ;2-,1-) ⨂νs1/2 , 32Mg(2.5 MeV ;2+) ⨂νp3/2 , and 32Mg(0 ;0+) ⨂νp3/2 . The experimentally obtained quantitative spectroscopic information for the valence neutron occupation of the s and p orbitals, coupled with different core states, is in agreement with Monte Carlo shell model (MCSM) calculation using 3 MeV as the shell gap at N =20 .

  9. Electron momentum spectroscopy of dimethyl ether taking account of nuclear dynamics in the electronic ground state

    SciTech Connect

    Morini, Filippo; Deleuze, Michael Simon; Watanabe, Noboru; Kojima, Masataka; Takahashi, Masahiko

    2015-10-07

    The influence of nuclear dynamics in the electronic ground state on the (e,2e) momentum profiles of dimethyl ether has been analyzed using the harmonic analytical quantum mechanical and Born-Oppenheimer molecular dynamics approaches. In spite of fundamental methodological differences, results obtained with both approaches consistently demonstrate that molecular vibrations in the electronic ground state have a most appreciable influence on the momentum profiles associated to the 2b{sub 1}, 6a{sub 1}, 4b{sub 2}, and 1a{sub 2} orbitals. Taking this influence into account considerably improves the agreement between theoretical and newly obtained experimental momentum profiles, with improved statistical accuracy. Both approaches point out in particular the most appreciable role which is played by a few specific molecular vibrations of A{sub 1}, B{sub 1}, and B{sub 2} symmetries, which correspond to C–H stretching and H–C–H bending modes. In line with the Herzberg-Teller principle, the influence of these molecular vibrations on the computed momentum profiles can be unraveled from considerations on the symmetry characteristics of orbitals and their energy spacing.

  10. Static Properties and Stark Effect of the Ground State of the HD Molecular Ion

    NASA Technical Reports Server (NTRS)

    Bhatia, A. K.; Drachman, Richard J.

    1999-01-01

    We have calculated static properties of the ground state of the HD(+) ion and its lowest-lying P-state without making use of the Born-Oppenheimer approximation, as was done in the case of H2(+) and D2(+) [Phys. Rev. A 58, 2787 (1998)]. The ion is treated as a three-body system whose ground state is spherically symmetric. The wavefunction is of generalized Hylleraas type, but it is necessary to include high powers of the internuclear distance to localize the nuclear motion. We obtain good values of the energies of the ground S-state and lowest P-state and compare them with earlier calculations. Expectation values are obtained for various operators, the Fermi contact parameters, and the permanent quadrupole moment. The cusp conditions are also calculated. The polarizability was then calculated using second-order perturbation theory with intermediate P pseudostates. Since the nuclei in HD(+) are not of equal mass there is dipole coupling between the lowest two rotational states, which are almost degenerate. This situation is carefully analyzed, and the Stark shift is calculated variationally as a function of the applied electric field.

  11. Electron momentum spectroscopy of dimethyl ether taking account of nuclear dynamics in the electronic ground state

    NASA Astrophysics Data System (ADS)

    Morini, Filippo; Watanabe, Noboru; Kojima, Masataka; Deleuze, Michael Simon; Takahashi, Masahiko

    2015-10-01

    The influence of nuclear dynamics in the electronic ground state on the (e,2e) momentum profiles of dimethyl ether has been analyzed using the harmonic analytical quantum mechanical and Born-Oppenheimer molecular dynamics approaches. In spite of fundamental methodological differences, results obtained with both approaches consistently demonstrate that molecular vibrations in the electronic ground state have a most appreciable influence on the momentum profiles associated to the 2b1, 6a1, 4b2, and 1a2 orbitals. Taking this influence into account considerably improves the agreement between theoretical and newly obtained experimental momentum profiles, with improved statistical accuracy. Both approaches point out in particular the most appreciable role which is played by a few specific molecular vibrations of A1, B1, and B2 symmetries, which correspond to C-H stretching and H-C-H bending modes. In line with the Herzberg-Teller principle, the influence of these molecular vibrations on the computed momentum profiles can be unraveled from considerations on the symmetry characteristics of orbitals and their energy spacing.

  12. Accurate nonrelativistic ground-state energies of 3d transition metal atoms

    SciTech Connect

    Scemama, A.; Applencourt, T.; Giner, E.; Caffarel, M.

    2014-12-28

    We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) method and including the most prominent determinants of the full configuration interaction expansion are used as trial wavefunctions. Using a maximum of a few tens of thousands determinants, fixed-node errors on total DMC energies are found to be greatly reduced for some atoms with respect to those obtained with Hartree-Fock nodes. To the best of our knowledge, the FN-DMC/(CIPSI nodes) ground-state energies presented here are the lowest variational total energies reported so far. They differ from the recently recommended non-variational values of McCarthy and Thakkar [J. Chem. Phys. 136, 054107 (2012)] only by a few percents of the correlation energy. Thanks to the variational property of FN-DMC total energies, our results provide exact lower bounds for the absolute value of all-electron correlation energies, |E{sub c}|.

  13. The Icosahedral Ti-Zr-Ni Quasicrystal - A Ground State Quasicrystal?

    NASA Astrophysics Data System (ADS)

    Hennig, R. G.; Carlsson, A. E.; Kelton, K. F.; Henley, C. L.

    2001-03-01

    The icosahedral Ti-Zr-Ni quasicrystal is known to be thermodynamically stable [1]. Most stable quasicrystals form at high temperatures from the liquid phase. In contrast to those quasicrystals, however, the Ti-Zr-Ni quasicrystal forms at lower temperatures, near 570^circC, by a solid state transformation of crystal phases that are stable at higher temperatures. A decorated canonical cell tiling for the structure of this quasicrystal was determined by a refinement to x-ray and neutron diffraction data and results from ab initio calculations. The energetic stability of the icosahedral Ti-Zr-Ni quasicrystal was investigated by total energy calculations using the density-functional code VASP [2]. The ternary ground state phase diagram for Ti-Zr-Ni was determined. The energy of the structural model of the quasicrystal is found to be lower than the energy of any known competing phase. This result, coupled with the continued stability with long anneals at lower temperatures, strongly suggest that the icosahedral Ti-Zr-Ni quasicrystal is a ground state quasicrystal. [1] K. F. Kelton, W. J. Kim, and R. M. Stroud. Appl. Phys. Let. 70, 3230 (1997). [2] G. Kresse and J. Hafner, Phys. Rev. B47, RC 558 (1993); G. Kresse and J. Furthmüller, Phys. Rev. B54, 11169 (1996).

  14. Electron momentum spectroscopy of dimethyl ether taking account of nuclear dynamics in the electronic ground state.

    PubMed

    Morini, Filippo; Watanabe, Noboru; Kojima, Masataka; Deleuze, Michael Simon; Takahashi, Masahiko

    2015-10-01

    The influence of nuclear dynamics in the electronic ground state on the (e,2e) momentum profiles of dimethyl ether has been analyzed using the harmonic analytical quantum mechanical and Born-Oppenheimer molecular dynamics approaches. In spite of fundamental methodological differences, results obtained with both approaches consistently demonstrate that molecular vibrations in the electronic ground state have a most appreciable influence on the momentum profiles associated to the 2b1, 6a1, 4b2, and 1a2 orbitals. Taking this influence into account considerably improves the agreement between theoretical and newly obtained experimental momentum profiles, with improved statistical accuracy. Both approaches point out in particular the most appreciable role which is played by a few specific molecular vibrations of A1, B1, and B2 symmetries, which correspond to C-H stretching and H-C-H bending modes. In line with the Herzberg-Teller principle, the influence of these molecular vibrations on the computed momentum profiles can be unraveled from considerations on the symmetry characteristics of orbitals and their energy spacing.

  15. Ground state study of the thin ferromagnetic nano-islands for artificial spin ice arrays

    SciTech Connect

    Vieira Júnior, D. S.; Leonel, S. A. Dias, R. A. Toscano, D. Coura, P. Z. Sato, F.

    2014-09-07

    In this work, we used numerical simulations to study the magnetic ground state of the thin elongated (elliptical) ferromagnetic nano-islands made of Permalloy. In these systems, the effects of demagnetization of dipolar source generate a strong magnetic anisotropy due to particle shape, defining two fundamental magnetic ground state configurations—vortex or type C. To describe the system, we considered a model Hamiltonian in which the magnetic moments interact through exchange and dipolar potentials. We studied the competition between the vortex states and aligned states—type C—as a function of the shape of each elliptical nano-islands and constructed a phase diagram vortex—type C state. Our results show that it is possible to obtain the elongated nano-islands in the C-state with aspect ratios less than 2, which is interesting from the technological point of view because it will be possible to use smaller islands in spin ice arrays. Generally, the experimental spin ice arrangements are made with quite elongated particles with aspect ratio approximately 3 to ensure the C-state.

  16. Modified Magnetic Ground State in Nimn (2) O (4) Thin Films

    SciTech Connect

    Nelson-Cheeseman, B.B.; Chopdekar, R.V.; Iwata, J.M.; Toney, M.F.; Arenholz, E.; Suzuki, Y.; /SLAC

    2012-08-23

    The authors demonstrate the stabilization of a magnetic ground state in epitaxial NiMn{sub 2}O{sub 4} (NMO) thin films not observed in their bulk counterpart. Bulk NMO exhibits a magnetic transition from a paramagnetic phase to a collinear ferrimagnetic moment configuration below 110 K and to a canted moment configuration below 70 K. By contrast, as-grown NMO films exhibit a single magnetic transition at 60 K and annealed films exhibit the magnetic behavior found in bulk. Cation inversion and epitaxial strain are ruled out as possible causes for the new magnetic ground state in the as-grown films. However, a decrease in the octahedral Mn{sup 4+}:Mn{sup 3+} concentration is observed and likely disrupts the double exchange that produces the magnetic state at intermediate temperatures. X-ray magnetic circular dichroism and bulk magnetometry indicate a canted ferrimagnetic state in all samples at low T. Together these results suggest that the collinear ferrimagnetic state observed in bulk NMO at intermediate temperatures is suppressed in the as grown NMO thin films due to a decrease in octahedral Mn{sup 4+}, while the canted moment ferrimagnetic ordering is preserved below 60 K.

  17. Modified magnetic ground state in NiMn2O4 thin films

    SciTech Connect

    Nelson-Cheeseman, B. B.; Chopdekar, R. V.; Toney, M. F.; Arenholz, E.; Suzuki, Y.; Iwata, J.M.

    2010-08-03

    We demonstrate the stabilization of a magnetic ground state in epitaxial NiMn2O4 (NMO) thin films not observed in their bulk counterpart. Bulk NMO exhibits a magnetic transition from a paramagnetic phase to a collinear ferrimagnetic moment configuration below 110 K and to a canted moment configuration below 70 K. By contrast, as-grown NMO films exhibit a single magnetic transition at 60 K and annealed films exhibit the magnetic behavior found in bulk. Cation inversion and epitaxial strain are ruled out as possible causes for the new magnetic ground state in the as-grown films. However, a decrease in the octahedral Mn{sup 4+}:Mn{sup 3+} concentration is observed and likely disrupts the double exchange that produces the magnetic state at intermediate temperatures. X-ray magnetic circular dichroism and bulk magnetometry indicate a canted ferrimagnetic state in all samples at low temperature. Together these results suggest that the collinear ferrimagnetic state observed in bulk NMO at intermediate temperatures is suppressed in the as grown NMO thin films due to a decrease in octahedral Mn{sup 4+} while the canted moment ferrimagnetic ordering is preserved below 60 K.

  18. Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.

    PubMed

    Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo

    2012-11-13

    The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed. PMID:26605574

  19. Ground-state and dynamical properties of two-dimensional dipolar Fermi liquids

    SciTech Connect

    Abedinpour, Saeed H.; Asgari, Reza; Tanatar, B.; Polini, Marco

    2014-01-15

    We study the ground-state properties of a two-dimensional spin-polarized fluid of dipolar fermions within the Euler–Lagrange Fermi-hypernetted-chain approximation. Our method is based on the solution of a scattering Schrödinger equation for the “pair amplitude” √(g(r)), where g(r) is the pair distribution function. A key ingredient in our theory is the effective pair potential, which includes a bosonic term from Jastrow–Feenberg correlations and a fermionic contribution from kinetic energy and exchange, which is tailored to reproduce the Hartree–Fock limit at weak coupling. Very good agreement with recent results based on quantum Monte Carlo simulations is achieved over a wide range of coupling constants up to the liquid-to-crystal quantum phase transition. Using the fluctuation–dissipation theorem and a static approximation for the effective inter-particle interactions, we calculate the dynamical density–density response function, and furthermore demonstrate that an undamped zero-sound mode exists for any value of the interaction strength, down to infinitesimally weak couplings. -- Highlights: •We have studied the ground state properties of a strongly correlated two-dimensional fluid of dipolar fermions. •We have calculated the effective inter-particle interaction and the dynamical density–density response function. •We have shown that an undamped zero sound mode exists at any value of the interaction strength.

  20. The use of quadratic forms in the calculation of ground state electronic structures

    SciTech Connect

    Keller, Jaime; Weinberger, Peter

    2006-08-15

    There are many examples in theoretical physics where a fundamental quantity can be considered a quadratic form {rho}={sigma}{sub i}{rho}{sub i}=vertical bar {psi} vertical bar{sup 2} and the corresponding linear form {psi}={sigma}{sub i}{psi}{sub i} is highly relevant for the physical problem under study. This, in particular, is the case of the density and the wave function in quantum mechanics. In the study of N-identical-fermion systems we have the additional feature that {psi} is a function of the 3N configuration space coordinates and {rho} is defined in three-dimensional real space. For many-electron systems in the ground state the wave function and the Hamiltonian are to be expressed in terms of the configuration space (CS), a replica of real space for each electron. Here we present a geometric formulation of the CS, of the wave function, of the density, and of the Hamiltonian to compute the electronic structure of the system. Then, using the new geometric notation and the indistinguishability and equivalence of the electrons, we obtain an alternative computational method for the ground state of the system. We present the method and discuss its usefulness and relation to other approaches.

  1. Quantum ground state effect on fluctuation rates in nano-patterned superconducting structures

    SciTech Connect

    Eftekharian, Amin; Jafari Salim, Amir; Atikian, Haig; Akhlaghi, Mohsen K.; Hamed Majedi, A.

    2013-12-09

    In this Letter, we present a theoretical model with experimental verifications to describe the abnormal behaviors of the measured fluctuation rates occurring in nano-patterned superconducting structures below the critical temperature. In the majority of previous works, it is common to describe the fluctuation rate by defining a fixed ground state or initial state level for the singularities (vortex or vortex-antivortex pairs), and then employing the well-known rate equations to calculate the liberation rates. Although this approach gives an acceptable qualitative picture, without utilizing free parameters, all the models have been inadequate in describing the temperature dependence of the rate for a fixed width or the width dependence of the rate for a fixed temperature. Here, we will show that by defining a current-controlled ground state level for both the vortex and vortex-antivortex liberation mechanisms, the dynamics of these singularities are described for a wide range of temperatures and widths. According to this study, for a typical strip width, not only is the vortex-antivortex liberation higher than the predicted rate, but also quantum tunneling is significant in certain conditions and can not be neglected.

  2. Laboratory rotational ground state transitions of NH3D+ and CF+

    NASA Astrophysics Data System (ADS)

    Stoffels, A.; Kluge, L.; Schlemmer, S.; Brünken, S.

    2016-09-01

    Aims: This paper reports accurate laboratory frequencies of the rotational ground state transitions of two astronomically relevant molecular ions, NH3D+ and CF+. Methods: Spectra in the millimetre-wave band were recorded by the method of rotational state-selective attachment of He atoms to the molecular ions stored and cooled in a cryogenic ion trap held at 4 K. The lowest rotational transition in the A state (ortho state) of NH3D+ (JK = 10-00), and the two hyperfine components of the ground state transition of CF+ (J = 1-0) were measured with a relative precision better than 10-7. Results: For both target ions, the experimental transition frequencies agree with recent observations of the same lines in different astronomical environments. In the case of NH3D+ the high-accuracy laboratory measurements lend support to its tentative identification in the interstellar medium. For CF+ the experimentally determined hyperfine splitting confirms previous quantum-chemical calculations and the intrinsic spectroscopic nature of a double-peaked line profile observed in the J = 1-0 transition towards the Horsehead photon-dominated region (PDR).

  3. Ground state structures of tantalum tetraboride and triboride: an ab initio study.

    PubMed

    Wei, Shuli; Li, Da; Lv, Yunzhou; Liu, Zhao; Xu, Chunhong; Tian, Fubo; Duan, Defang; Liu, Bingbing; Cui, Tian

    2016-07-21

    Tantalum-boron compounds, which are potential candidates for superhard multifunctional materials, may possess multiple stoichiometries and structures under pressure. Using first-principle methods, ground-state TaB3 with the monoclinic C2/m space group and high-pressure TaB4 with the orthorhombic Amm2 space group have been found. They are more stable than the previously proposed structures. High-pressure boron-rich Amm2-TaB4 can be quenched to ambient pressure. The ground-state C2/m-TaB3 and high-pressure Amm2-TaB4 are two potential ultra-incompressible and hard materials with a calculated hardness of 17.02 GPa and 30.02 GPa at ambient pressure, respectively. Detailed electronic structure and chemical bonding analysis proved that the high hardness value of Amm2-TaB4 mainly stems from the strong covalent boron-boron bonds in graphene-like B layers as well as B-B bonds between layers. PMID:27327210

  4. The magnetic ground state and relationship to Kitaev physics in α-RuCl3

    NASA Astrophysics Data System (ADS)

    Banerjee, Arnab

    The 2D Kitaev candidate alpha-RuCl3 consists of stacked honeycomb layers weakly coupled by Van der Waals interactions. Here we report the measurements of bulk properties and neutron diffraction in both powder and single crystal samples. Our results show that the full three dimensional magnetic ground state is highly pliable with at least two dominant phases corresponding to two different out-of-plane magnetic orders. They have different Neel temperatures dependent on the stacking of the 2D layers, such as a broad magnetic transition at TN = 14 K as observed in phase-pure powder samples, or a sharp magnetic transition at a lower TN = 7 K as observed in homogeneous single crystals with no evidence for stacking faults. The magnetic refinements of the neutron scattering data will be discussed, which in all cases shows the in-plane magnetic ground state is the zigzag phase common in Kitaev related materials including the honeycomb lattice Iridates. Inelastic neutron scattering in all cases shows that this material consistently exhibit strong two-dimensional magnetic fluctuations leading to a break-down of the classical spin-wave picture. Work performed at ORNL is supported by U.S. Dept. of Energy, Office of Basic Energy Sciences and Office of User Facilities Division.

  5. Structure and magnetic ground states of spin-orbit coupled compound alpha-RuCl3

    NASA Astrophysics Data System (ADS)

    Banerjee, Arnab; Bridges, Craig; Yan, Jiaqiang; Mandrus, David; Stone, Matthew; Aczel, Adam; Li, Ling; Yiu, Yuen; Lumsden, Mark; Chakoumakos, Bryan; Tennant, Alan; Nagler, Stephen

    2015-03-01

    The layered material alpha-RuCl3 is composed of stacks of weakly coupled honeycomb lattices of octahedrally coordinated Ru3 + ions. The Ru ion ground state has 5 d electrons in the low spin state, with spin-orbit coupling very strong compared to other terms in the single ion Hamiltonian. The material is therefore an excellent candidate for investigating possible Heisenberg-Kitaev physics. In addition, this compound is very amenable to investigation by neutron scattering to explore the magnetic ground state and excitations in detail. In this talk, we discuss the synthesis of phase-pure alpha-RuCl3 and the characterization of the magnetization, susceptibility, and heat-capacity. We also report neutron diffraction on both powder and single crystal alpha-RuCl3, identifying the low temperature magnetic order observed in the material. The results, when compared to theoretical calculations, shed light on the relative importance of Kitaev and Heisenberg terms in the Hamiltonian. The research is supported by the DOE BES Scientific User Facility Division.

  6. Loading Bose-Einstein-condensed atoms into the ground state of an optical lattice

    SciTech Connect

    Julienne, P. S.; Williams, C. J.; Band, Y. B.; Trippenbach, Marek

    2005-11-15

    We optimize the turning on of a one-dimensional optical potential, V{sub L}(x,t)=S(t)V{sub 0} cos{sup 2}(kx) to obtain the optimal turn-on function S(t) so as to load a Bose-Einstein condensate into the ground state of the optical lattice of depth V{sub 0}. Specifically, we minimize interband excitations at the end of the turn-on of the optical potential at the final ramp time t{sub r}, where S(t{sub r})=1, given that S(0)=0. Detailed numerical calculations confirm that a simple unit cell model is an excellent approximation when the turn-on time t{sub r} is long compared with the inverse of the band excitation frequency and short in comparison with nonlinear time ({Dirac_h}/2{pi})/{mu} where {mu} is the chemical potential of the condensate. We demonstrate using the Gross-Pitaevskii equation with an optimal turn-on function S(t) that the ground state of the optical lattice can be loaded with no significant excitation even for times t{sub r} on the order of the inverse band excitation frequency.

  7. Structural anomalies and the orbital ground state in FeCr2S4

    NASA Astrophysics Data System (ADS)

    Tsurkan, V.; Zaharko, O.; Schrettle, F.; Kant, Ch.; Deisenhofer, J.; Krug von Nidda, H.-A.; Felea, V.; Lemmens, P.; Groza, J. R.; Quach, D. V.; Gozzo, F.; Loidl, A.

    2010-05-01

    We report on high-resolution x-ray synchrotron powder-diffraction, magnetic-susceptibility, sound-velocity, thermal-expansion, and heat-capacity studies of the stoichiometric spinel FeCr2S4 . We provide clear experimental evidence of a structural anomaly which accompanies an orbital-order transition at low temperatures due to a static cooperative Jahn-Teller effect. At 9 K, magnetic susceptibility, ultrasound velocity, and specific heat reveal pronounced anomalies that correlate with a volume contraction as evidenced by thermal-expansion data. The analysis of the low-temperature heat capacity using a mean-field model with a temperature-dependent gap yields a gap value of about 18 K and is interpreted as the splitting of the electronic ground state of Fe2+ by a cooperative Jahn-Teller effect. This value is close to the splitting of the ground state due to spin-orbit coupling for isolated Fe2+ ions in an insulating matrix, indicating that Jahn-Teller and spin-orbit coupling are competing energy scales in this system. We argue that due to this competition, the spin-reorientation transition at around 60 K marks the onset of short-range orbital ordering accompanied by a clear broadening of Bragg reflections, an enhanced volume contraction compared to usual anharmonic behavior, and a softening of the lattice observed in the ultrasound measurements.

  8. Long-Range 4Jand 5J, Including Interglycosidic Correlations in Gradient-Enhanced Homonuclear COSY Experiments of Oligosaccharides

    NASA Astrophysics Data System (ADS)

    Otter, Albin; Bundle, David R.

    1995-11-01

    Gradient-enhanced, two-dimensional, homonuclear correlation techniques (GCOSY) of carbohydrates provide numerous correlations based on4Jand5Jlong-range interactions.Intraresidue correlations, involving all1H resonances of a given pyranose ring with its anomeric proton, are consistently observed in α-pyranosyl residues at approximately 5 to 10 times lower intensities than vicinal3Jcorrelation cross peaks. β-Anomers, pyranosyl residues with axial H1 protons, show very few such effects. Both α and β anomers do, however, exhibitinterresidue4Jcorrelations across the glycosidic linkage as shown for several linear and branched oligosaccharides ranging from three to five residues and are especially useful for spectral assignments in the envelope of pyranosyl ring protons located in the typically very crowded 3 to 4 ppm region. These effects depend on the strength and duration of the applied gradients.

  9. EDITORIAL: Focus on Cold and Ultracold Molecules FOCUS ON COLD AND ULTRACOLD MOLECULES

    NASA Astrophysics Data System (ADS)

    Carr, Lincoln D.; Ye, Jun

    2009-05-01

    Cold and ultracold molecules are the next wave of ultracold physics, giving rise to an exciting array of scientific opportunities, including many body physics for novel quantum phase transitions, new states of matter, and quantum information processing. Precision tests of fundamental physical laws benefit from the existence of molecular internal structure with exquisite control. The study of novel collision and reaction dynamics will open a new chapter of quantum chemistry. Cold molecules bring together researchers from a variety of fields, including atomic, molecular, and optical physics, chemistry and chemical physics, quantum information science and quantum simulations, condensed matter physics, nuclear physics, and astrophysics, a truly remarkable synergy of scientific explorations. For the past decade there have been steady advances in direct cooling techniques, from buffer-gas cooling to cold molecular beams to electro- and magneto-molecular decelerators. These techniques have allowed a large variety of molecules to be cooled for pioneering studies. Recent amazing advances in experimental techniques combining the ultracold and the ultraprecise have furthermore brought molecules to the point of quantum degeneracy. These latter indirect cooling techniques magnetically associate atoms from a Bose-Einstein condensate and/or a quantum degenerate Fermi gas, transferring at 90% efficiency highly excited Fano-Feshbach molecules, which are on the order of 10 000 Bohr radii in size, to absolute ground state molecules just a few Bohr across. It was this latter advance, together with significant breakthroughs in internal state manipulations, which inspired us to coordinate this focus issue now, and is the reason why we say the next wave of ultracold physics has now arrived. Whether directly or indirectly cooled, heteronuclear polar molecules offer distinct new features in comparison to cold atoms, while sharing all of their advantages (purity, high coherence

  10. Potential Energy Curves and Transport Properties for the Interaction of He with Other Ground-state Atoms

    NASA Technical Reports Server (NTRS)

    Partridge, Harry; Stallcop, James R.; Levin, Eugene; Arnold, Jim (Technical Monitor)

    2001-01-01

    The interactions of a He atom with a heavier atom are examined for 26 different elements, which are consecutive members selected from three rows (Li - Ne, Na - Ar, and K,Ca, Ga - Kr) and column 12 (Zn,Cd) of the periodic table. Interaction energies are determined wing high-quality ab initio calculations for the states of the molecule that would be formed from each pair of atoms in their ground states. Potential energies are tabulated for a broad range of Interatomic separation distances. The results show, for example, that the energy of an alkali interaction at small separations is nearly the same as that of a rare-gas interaction with the same electron configuration for the dosed shells. Furthermore, the repulsive-range parameter for this region is very short compared to its length for the repulsion dominated by the alkali-valence electron at large separations (beyond about 3-4 a(sub 0)). The potential energies in the region of the van der Waals minimum agree well with the most accurate results available. The ab initio energies are applied to calculate scattering cross sections and obtain the collision integrals that are needed to determine transport properties to second order. The theoretical values of Li-He total scattering cross sections and the rare-gas atom-He transport properties agree well (to within about 1%) with the corresponding measured data. Effective potential energies are constructed from the ab initio energies; the results have been shown to reproduce known transport data and can be readily applied to predict unknown transport properties for like-atom interactions.

  11. Ground state of bilayer hα-silica: mechanical and electronic properties

    NASA Astrophysics Data System (ADS)

    Han, Yang; Hu, Ming

    2015-12-01

    The family of two-dimensional (2D) crystals was recently joined by silica, one of the most abundant resources on earth. So far two different polymorphs of this material, namely a tetrahedra-shaped monolayer and a fully saturated bilayer structure, have been synthesized on various metal substrates and their fascinating properties enable 2D silica to hold promise in nanoelectronic device applications. In this paper a new ground state of bilayer—AAr-stacking hα-silica—has been discovered by first principles calculations. The new structure is featured with a formation of Si-Si bonds between all sp3 hybridized SiO3 triangular pyramids, lying respectively in different silica layers, with an intrinsic rotational angle of about 12.5° along the out-of-plane Si-Si bond. Due to the doubled number of Si-Si bonds in the new structure, the system energy is lowered by nearly three times more than that reported recently in literature (0.8 eV) (Özçelik et al 2014 Phys. Rev. Lett. 112 246803), when compared with the single layer hα-silica. A mechanical property investigation shows that the AAr-stacking bilayer hα-silica possesses high in-plane stiffness and a negative Poisson’s ratio, which stems from the intrinsic rotational angle of the SiO3 triangular pyramids. Strikingly, the negative Poisson’s ratio evolves into positive at a critical tensile strain ɛ ≈ 1.2%. Such negative-to-positive evolvement is associated with the adaptation of the rotational angle to the applied strain and the structure transition into the nearby valley of the energy landscape. The detailed transition process has been thoroughly analyzed. The electronic properties of the new ground state are also calculated, along with their response to the external strain. Our new ground state structure introduces a new member to the family of 2D bilayer silica materials and is expected to facilitate experimental studies identifying the related structures and exploring further physical and chemical

  12. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties

    PubMed Central

    2016-01-01

    The semiempirical orthogonalization-corrected OMx methods (OM1, OM2, and OM3) go beyond the standard MNDO model by including additional interactions in the electronic structure calculation. When augmented with empirical dispersion corrections, the resulting OMx-Dn approaches offer a fast and robust treatment of noncovalent interactions. Here we evaluate the performance of the OMx and OMx-Dn methods for a variety of ground-state properties using a large and diverse collection of benchmark sets from the literature, with a total of 13035 original and derived reference data. Extensive comparisons are made with the results from established semiempirical methods (MNDO, AM1, PM3, PM6, and PM7) that also use the NDDO (neglect of diatomic differential overlap) integral approximation. Statistical evaluations show that the OMx and OMx-Dn methods outperform the other methods for most of the benchmark sets. PMID:26771261

  13. Simple approach to the angular momentum distribution in the ground states of many-body systems

    NASA Astrophysics Data System (ADS)

    Zhao, Y. M.; Arima, A.; Yoshinaga, N.

    2002-09-01

    We propose a simple approach to predict the angular momentum I ground state (I g.s.) probabilities of many-body systems that does not require the diagonalization of Hamiltonians with random interactions. This method is found to be applicable to all cases that have been discussed: even and odd fermion systems (both in single-j and many-j shells), and boson (both sd and sdg) systems. A simple relation for the highest angular momentum g.s. probability is found. Furthermore, it is suggested for the first time that the 0 g.s. dominance in boson systems and in even-fermion systems is given by two-body interactions with specific features.

  14. Concerted and asynchronous mechanism of ground state proton transfer in alcohol mediated 7-hydroxyquinoline

    NASA Astrophysics Data System (ADS)

    Kang, Baotao; Jang, Du-Jeon; Lee, Jin Yong

    2015-07-01

    Alcohols mediated 7-hydroxyquinoline (7-HQ) complex has received enormous attractions on the issue of proton transfer reaction in the ground and excited states. In the present paper, concentrating on the ground state proton transfer (GSPT), density functional theory (DFT) calculations were carried out to investigate the intrinsic insight into the reaction mechanism. We found that the GSPT is concerted and asynchronous process and can be accelerated by more acidic alcohol. Such GSPT was initiated by the proton transfer from alcohol to keto group of 7-HQ and finished by the proton transfer from nitrogen to alcohol. Our findings were in agreement with experimental conclusions quite well. Our results would be helpful to understand the proton transfer reaction for 7-HQ and related systems.

  15. Energy splitting of the ground-state doublet in the nucleus 229Th.

    PubMed

    Beck, B R; Becker, J A; Beiersdorfer, P; Brown, G V; Moody, K J; Wilhelmy, J B; Porter, F S; Kilbourne, C A; Kelley, R L

    2007-04-01

    The energy splitting of the 229Th ground-state doublet is measured to be 7.6+/-0.5 eV, significantly greater than earlier measurements. Gamma rays produced following the alpha decay of 233U (105 muCi) were counted in the NASA/electron beam ion trap x-ray microcalorimeter spectrometer with an experimental energy resolution of 26 eV (FWHM). A difference technique was applied to the gamma-ray decay of the 71.82 keV level that populates both members of the doublet. A positive correction amounting to 0.6 eV was made for the unobserved interband decay of the 29.19 keV state (29.19-->0 keV).

  16. Energy Splitting of the Ground-State Doublet in the Nucleus Th229

    NASA Astrophysics Data System (ADS)

    Beck, B. R.; Becker, J. A.; Beiersdorfer, P.; Brown, G. V.; Moody, K. J.; Wilhelmy, J. B.; Porter, F. S.; Kilbourne, C. A.; Kelley, R. L.

    2007-04-01

    The energy splitting of the Th229 ground-state doublet is measured to be 7.6±0.5eV, significantly greater than earlier measurements. Gamma rays produced following the alpha decay of U233 (105μCi) were counted in the NASA/electron beam ion trap x-ray microcalorimeter spectrometer with an experimental energy resolution of 26 eV (FWHM). A difference technique was applied to the gamma-ray decay of the 71.82 keV level that populates both members of the doublet. A positive correction amounting to 0.6 eV was made for the unobserved interband decay of the 29.19 keV state (29.19→0keV).

  17. Ground state pairing correlation competes in the doped triangular lattice Hubbard model

    NASA Astrophysics Data System (ADS)

    Cheng, Shuai; Wang, Xin; Liu, Suhang; Ma, Tianxing

    2014-11-01

    By using the constrained path quantum Monte carlo method, we study the ground state paring correlations in the t - U - V Hubbard model on the triangular lattice. It is shown that pairings with various symmetries dominate in different electron filling regions. The pairing correlation with fn-wave symmetry dominates over other pairings around half fillings, and as the electron filling decreases away from the half filling, the d + id-wave pairing correlation tends to dominate. As the electron filling is bellow the Van Hove singularity, the f-wave pairing dominates. These crossovers are due to the interplay of electronic correlation and geometric frustration, associating with the competition between the antiferromagnetic correlations and ferromagnetic fluctuations. Our findings reveal the possible magnetic origin of superconductivity, and also provide useful information for the understanding of superconductivity in NaxCoO2·H2O and the organic compounds.

  18. Q-switched laser at 912 nm using ground-state-depleted neodymium in yttrium orthosilicate.

    PubMed

    Beach, R; Albrecht, G; Solarz, R; Krupke, W; Comaskey, B; Mitchell, S; Brandle, C; Berkstresser, G

    1990-09-15

    A ground-state-depleted laser is demonstrated in the form of a Q-switched oscillator operating at 912 nm. By using Nd(3+) as the active ion and Y(2)SiO(5) as the host material, the laser transition is from the lowest-lying Stark level of the Nd(3+4)F(?) level to a Stark level 355 cm(-1) above the lowest-lying one in the (4)I(9/2) manifold. The necessity of depleting the ground (4)I(9/2) manifold is evident for this level scheme as transparency requires a 10% inversion. To achieve the high excitation levels required for the efficient operation of this laser, bleach-wave pumping using an alexandrite laser at 745 nm has been employed. With KNbO(3), noncritical phase matching is possible at 140 degrees C using d(32) and is demonstrated. PMID:19770985

  19. Scaling of the ground-state energy of relativistic ions in high locally bounded magnetic fields

    SciTech Connect

    Jakubassa-Amundsen, D. H.

    2010-08-15

    We consider the pseudorelativistic Chandrasekhar/Herbst operator h{sup H} for the description of relativistic one-electron ions in a locally bounded magnetic field. We show that for Coulomb potentials of strength {gamma}<2/{pi}, the spectrum of h{sup H} is discrete below m (the electron mass). For magnetic fields in the class B{sub A}(x)=B{center_dot}(1+{tau}/2)(|x{sub 1}|{sup {tau}+}|x{sub 2}|{sup {tau}})e{sub z}, the ground-state energy of h{sup H} decreases according to B{sup 1}/(2+{tau}) as B{yields}{infinity} for 0{<=}{tau}<{tau}{sub c}, where {tau}{sub c} is some critical value, depending on {gamma}.

  20. Studies on the Magnetic Ground State of a Spin Möbius Strip.

    PubMed

    Newton, Graham N; Hoshino, Norihisa; Matsumoto, Takuto; Shiga, Takuya; Nakano, Motohiro; Nojiri, Hiroyuki; Wernsdorfer, Wolfgang; Furukawa, Yuji; Oshio, Hiroki

    2016-09-26

    Here we report the synthesis, structure and detailed characterisation of three n-membered oxovanadium rings, Nan [(V=O)n Nan (H2 O)n (α, β, or γ-CD)2 ]⋅m H2 O (n=6, 7, or 8), prepared by the reactions of (V=O)SO4 ⋅x H2 O with α, β, or γ-cyclodextrins (CDs) and NaOH in water. Their alternating heterometallic vanadium/sodium cyclic core structures were sandwiched between two CD moieties such that O-Na-O groups separated the neighbouring vanadyl ions. Antiferromagnetic interactions between the S=1/2 vanadyl ions led to S=0 ground states for the even-membered rings, but to two quasi-degenerate S=1/2 states for the spin-frustrated heptanuclear cluster. PMID:27546317

  1. Ground State and Excited State H-Atom Temperatures in a Microwave Plasma Diamond Deposition Reactor

    NASA Astrophysics Data System (ADS)

    Gicquel, A.; Chenevier, M.; Breton, Y.; Petiau, M.; Booth, J. P.; Hassouni, K.

    1996-09-01

    Ground electronic state and excited state H-atom temperatures are measured in a microwave plasma diamond deposition reactor as a function of a low percentage of methane introduced in the feed gas and the averaged input microwave power density. Ground state H-atom temperatures (T_H) and temperature of the H-atom in the n=3 excited state (T_{Hα}) are obtained from the measurements respectively of the excitation profile by Two-photon Allowed transition Laser Induced Fluorescence (TALIF) and the Hα line broadening by Optical Emission Spectroscopy (OES). They are compared to gas temperatures calculated with a 1D diffusive non equilibrium H{2} plasma flow model and to ground electronic state rotational temperatures of molecular hydrogen measured previously by Coherent Anti-Stokes Raman Spectroscopy.

  2. A new two-parameter family of potentials with a tunable ground state

    NASA Astrophysics Data System (ADS)

    Fellows, Jonathan M.; Smith, Robert A.

    2011-08-01

    In a previous paper (Fellows and Smith 2009 J. Phys. A: Math. Theor. 42 335303) we solved a countably infinite family of one-dimensional Schrödinger equations by showing that they were supersymmetric partner potentials of the standard quantum harmonic oscillator. In this work we extend these results to find the complete set of real partner potentials of the harmonic oscillator, showing that these depend upon two continuous parameters. Their spectra are identical to that of the harmonic oscillator, except that the ground state energy becomes a tunable parameter. We finally use these potentials to analyse the physical problem of Bose-Einstein condensation in an atomic gas trapped in a dimple potential.

  3. Classical ground states of Heisenberg and X Y antiferromagnets on the windmill lattice

    NASA Astrophysics Data System (ADS)

    Jeevanesan, Bhilahari; Orth, Peter P.

    2014-10-01

    We investigate the classical Heisenberg and planar (X Y ) spin models on the windmill lattice. The windmill lattice is formed out of two widely occurring lattice geometries: a triangular lattice is coupled to its dual honeycomb lattice. Using a combination of iterative minimization, heat-bath Monte Carlo simulations, and analytical calculations, we determine the complete ground-state phase diagram of both models and find the exact energies of the phases. The phase diagram shows a rich phenomenology due to competing interactions and hosts, in addition to collinear and various coplanar phases, also intricate noncoplanar phases. We briefly outline different paths to an experimental realization of these spin models. Our extensive study provides a starting point for the investigation of quantum and thermal fluctuation effects.

  4. Reversion of the Arabidopsis UV-B photoreceptor UVR8 to the homodimeric ground state.

    PubMed

    Heijde, Marc; Ulm, Roman

    2013-01-15

    Plants require the UV-B photoreceptor UV resistance locus 8 (UVR8) for acclimation and survival in sunlight. Upon UV-B perception, UVR8 switches instantaneously from a homodimeric to monomeric configuration, which leads to interaction with the key signaling protein constitutively photomorphogenic 1 (COP1) and induction of UV-B-protective responses. Here, we show that UVR8 monomerization is reversible in vivo, restoring the homodimeric ground state. We also demonstrate that the UVR8-interacting proteins repressor of UV-B photomorphogenesis (RUP)1 and RUP2 mediate UVR8 redimerization independently of COP1. UVR8 redimerization consequently disrupts the UVR8-COP1 interaction, which halts signaling. Our results identify a key role of RUP1- and RUP2-mediated UVR8 redimerization in photoreceptor inactivation, a crucial process that regenerates reactivatable UVR8 homodimers.

  5. Incremental expansions for the ground-state energy of the two-dimensional Hubbard model

    SciTech Connect

    Malek, J.; Flach, S.; Kladko, K.

    1999-02-01

    A generalization of Faddeev{close_quote}s approach of the three-body problem to the many-body problem leads to the method of increments. This method was recently applied to account for the ground-state properties of Hubbard-Peierls chains [J. Malek, K. Kladko, and S. Flach, JETP Lett. {bold 67}, 1052 (1998)]. Here we generalize this approach to two-dimensional square lattices and explicitly treat the incremental expansion up to third order. Comparing our numerical results with various other approaches (Monte Carlo, cumulant approaches) we show that incremental expansions are very efficient because good accuracy with these approaches is achieved treating lattice segments composed of eight sites only. {copyright} {ital 1999} {ital The American Physical Society}

  6. Magnetic polarization of the americium J=0 ground state in AmFe(2).

    PubMed

    Magnani, N; Caciuffo, R; Wilhelm, F; Colineau, E; Eloirdi, R; Griveau, J-C; Rusz, J; Oppeneer, P M; Rogalev, A; Lander, G H

    2015-03-01

    Trivalent americium has a nonmagnetic (J=0) ground state arising from the cancellation of the orbital and spin moments. However, magnetism can be induced by a large molecular field if Am^{3+} is embedded in a ferromagnetic matrix. Using the technique of x-ray magnetic circular dichroism, we show that this is the case in AmFe_{2}. Since ⟨J_{z}⟩=0, the spin component is exactly twice as large as the orbital one, the total Am moment is opposite to that of Fe, and the magnetic dipole operator ⟨T_{z}⟩ can be determined directly; we discuss the progression of the latter across the actinide series. PMID:25793847

  7. An upper limit to ground state energy fluctuations in nuclear masses

    SciTech Connect

    Hirsch, Jorge G.; Frank, Alejandro; Barea, Jose; Velazquez, Victor; Isacker, Piet van; Zuker, Andres P.

    2007-02-12

    Shell model calculations are employed to estimate un upper limit of statistical fluctuations in the nuclear ground state energies. In order to mimic the presence of quantum chaos associated with neutron resonances at energies between 6 to 10 MeV, calculations include random interactions in the upper shells. The upper bound for the energy fluctuations at mid-shell is shown to have the form {sigma}(A) {approx_equal} 20A-1.34 MeV. This estimate is consistent with the mass errors found in large shell model calculations along the N=126 line, and with local mass error estimated using the Garvey-Kelson relations, all being smaller than 100 keV.

  8. Isomeric and ground state energy level measurements of natural tellurium isotopes via (γ,n) reaction

    NASA Astrophysics Data System (ADS)

    Tamkas, M.; Akcali, O.; Durusoy, A.

    2015-04-01

    We have planned to measure isomeric and ground state energy levels in 120Te(γ,n)119m,gTe, 122Te(γ,n)121m,gTe, 128Te(γ,n)127m,gTe, 130Te(γ,n)129m,gTe photonuclear reactions of natural tellurium induced by bremsstrahlung photons with end-point energy at 18 MeV. The sample was irradiated in the clinical linear electron accelerator (Philips SLi-25) at Akdeniz University Hospital. The gamma spectrum of the tellurium sample was measured using HP(Ge) semiconductor detector (ORTEC) and multi channel analyzer. We used both MAESTRO (ORTEC) and home made root based gui program (Theia) for data analyzing. The obtained experimental data values are compared with NUDAT energy values.

  9. Exploring the spin-orbital ground state of Ba3CuSb2O9

    NASA Astrophysics Data System (ADS)

    Smerald, Andrew; Mila, Frédéric

    2014-09-01

    Motivated by the absence of both spin freezing and a cooperative Jahn-Teller effect at the lowest measured temperatures, we study the ground state of Ba3CuSb2O9. We solve a general spin-orbital model on both the honeycomb and the decorated honeycomb lattice, revealing rich phase diagrams. The spin-orbital model on the honeycomb lattice contains an SU(4) point, where previous studies have shown the existence of a spin-orbital liquid with algebraically decaying correlations. For realistic parameters on the decorated honeycomb lattice, we find a phase that consists of clusters of nearest-neighbor spin singlets, which can be understood in terms of dimer coverings of an emergent square lattice. While the experimental situation is complicated by structural disorder, we show qualitative agreement between our theory and a range of experiments.

  10. Ground-State Chemical Reactivity under Vibrational Coupling to the Vacuum Electromagnetic Field.

    PubMed

    Thomas, Anoop; George, Jino; Shalabney, Atef; Dryzhakov, Marian; Varma, Sreejith J; Moran, Joseph; Chervy, Thibault; Zhong, Xiaolan; Devaux, Eloïse; Genet, Cyriaque; Hutchison, James A; Ebbesen, Thomas W

    2016-09-12

    The ground-state deprotection of a simple alkynylsilane is studied under vibrational strong coupling to the zero-point fluctuations, or vacuum electromagnetic field, of a resonant IR microfluidic cavity. The reaction rate decreased by a factor of up to 5.5 when the Si-C vibrational stretching modes of the reactant were strongly coupled. The relative change in the reaction rate under strong coupling depends on the Rabi splitting energy. Product analysis by GC-MS confirmed the kinetic results. Temperature dependence shows that the activation enthalpy and entropy change significantly, suggesting that the transition state is modified from an associative to a dissociative type. These findings show that vibrational strong coupling provides a powerful approach for modifying and controlling chemical landscapes and for understanding reaction mechanisms. PMID:27529831

  11. Ground state search, hysteretic behaviour, and reversal mechanism of skyrmionic textures in confined helimagnetic nanostructures

    PubMed Central

    Beg, Marijan; Carey, Rebecca; Wang, Weiwei; Cortés-Ortuño, David; Vousden, Mark; Bisotti, Marc-Antonio; Albert, Maximilian; Chernyshenko, Dmitri; Hovorka, Ondrej; Stamps, Robert L.; Fangohr, Hans

    2015-01-01

    Magnetic skyrmions have the potential to provide solutions for low-power, high-density data storage and processing. One of the major challenges in developing skyrmion-based devices is the skyrmions’ magnetic stability in confined helimagnetic nanostructures. Through a systematic study of equilibrium states, using a full three-dimensional micromagnetic model including demagnetisation effects, we demonstrate that skyrmionic textures are the lowest energy states in helimagnetic thin film nanostructures at zero external magnetic field and in absence of magnetocrystalline anisotropy. We also report the regions of metastability for non-ground state equilibrium configurations. We show that bistable skyrmionic textures undergo hysteretic behaviour between two energetically equivalent skyrmionic states with different core orientation, even in absence of both magnetocrystalline and demagnetisation-based shape anisotropies, suggesting the existence of Dzyaloshinskii-Moriya-based shape anisotropy. Finally, we show that the skyrmionic texture core reversal dynamics is facilitated by the Bloch point occurrence and propagation. PMID:26601904

  12. Theoretical confirmation of a 4-Delta ground state for FeH

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

    1988-01-01

    Large CAS SCF/multireference configuration interaction (MRCI) and modified coupled pair functional (MCPF) calculations are carried out for the 4-Delta and 6-Delta states of FeH using very large Gaussian basis sets. At the MCPF level, 3s and 3p correlation preferentially lowers the 4-Delta state by 0.10 eV. Adding this inner-shell correlation effect to our best CAS SCF/MRCI+Q valence treatment results in a 4-Delta-6 Delta separation of 0.16 eV. This supports the interpretation of the photodetachment spectra of Stevens et al. (1983) that places the 6-Delta state about 0.25 eV above the 4-Delta ground state.

  13. Spin-orbit coupling controlled ground state in Sr2ScOsO6

    NASA Astrophysics Data System (ADS)

    Taylor, A. E.; Morrow, R.; Fishman, R. S.; Calder, S.; Kolesnikov, A. I.; Lumsden, M. D.; Woodward, P. M.; Christianson, A. D.

    2016-06-01

    We report neutron scattering experiments which reveal a large spin gap in the magnetic excitation spectrum of weakly-monoclinic double perovskite Sr2ScOsO6 . The spin gap is demonstrative of appreciable spin-orbit-induced anisotropy, despite nominally orbitally-quenched 5 d3Os5 + ions. The system is successfully modeled including nearest neighbor interactions in a Heisenberg Hamiltonian with exchange anisotropy. We find that the presence of the spin-orbit-induced anisotropy is essential for the realization of the type I antiferromagnetic ground state. This demonstrates that physics beyond the LS or JJ coupling limits plays an active role in determining the collective properties of 4 d3 and 5 d3 systems and that theoretical treatments must include spin-orbit coupling.

  14. Electron-impact excitation and ionization cross sections for ground state and excited helium atoms

    SciTech Connect

    Ralchenko, Yu. Janev, R.K.; Kato, T.; Fursa, D.V.; Bray, I.; Heer, F.J. de

    2008-07-15

    Comprehensive and critically assessed cross sections for the electron-impact excitation and ionization of ground state and excited helium atoms are presented. All states (atomic terms) with n{<=}4 are treated individually, while the states with n{>=}5 are considered degenerate. For the processes involving transitions to and from n{>=}5 levels, suitable cross section scaling relations are presented. For a large number of transitions, from both ground and excited states, convergent close coupling calculations were performed to achieve a high accuracy of the data. The evaluated/recommended cross section data are presented by analytic fit functions, which preserve the correct asymptotic behavior of the cross sections. The cross sections are also displayed in graphical form.

  15. Half-life determination of the ground state decay of ¹¹¹Ag.

    PubMed

    Collins, S M; Harms, A V; Regan, P H

    2016-02-01

    The radioactive decay half-life of the β(-)-emitter (111)Ag has been measured using decay transitions identified using a high purity germanium γ-ray spectrometer. The time series of measurements of the net peak areas of the 96.8 keV, 245.4 keV and 342.1 keV γ-ray emissions following the β(-) decay of (111)Ag were made over approximately 23 days, i.e. ~3 half-life periods. The measured half-life of the ground state decay of (111)Ag was determined as 7.423 (13) days which is consistent with the Evaluated Nuclear Structure Data File (ENSDF) recommended half-life of 7.45 (1) days at k=2. Utilising all available experimental half-life values, a revised recommended half-life of 7.452 (12) days has been determined. PMID:26720263

  16. Spin-orbit coupling controlled ground state in Sr2ScOsO6

    DOE PAGESBeta

    Taylor, A. E.; Morrow, R.; Fishman, R. S.; Calder, S.; Kolesnikov, A. I.; Lumsden, M. D.; Woodward, P. M.; Christianson, A. D.

    2016-06-27

    In this paper, we report neutron scattering experiments which reveal a large spin gap in the magnetic excitation spectrum of weakly-monoclinic double perovskite Sr2ScOsO6. The spin gap is demonstrative of appreciable spin-orbit-induced anisotropy, despite nominally orbitally-quenched 5d3Os5+ ions. The system is successfully modeled including nearest neighbor interactions in a Heisenberg Hamiltonian with exchange anisotropy. We find that the presence of the spin-orbit-induced anisotropy is essential for the realization of the type I antiferromagnetic ground state. Finally, this demonstrates that physics beyond the LS or JJ coupling limits plays an active role in determining the collective properties of 4d3 and 5d3more » systems and that theoretical treatments must include spin-orbit coupling.« less

  17. Centrifugal stretching along the ground state band of {sup 168}Hf

    SciTech Connect

    Costin, A.; Pietralla, N.; Reese, M.; Moeller, O.; Ai, H.; Casten, R. F.; Heinz, A.; McCutchan, E. A.; Meyer, D. A.; Qian, J.; Werner, V.; Dusling, K.; Fitzpatrick, C. R.; Guerdal, G.; Petkov, P.; Rainovski, G.

    2009-02-15

    The lifetimes of the J{sup {pi}}=4{sup +}, 6{sup +}, 8{sup +}, and 10{sup +} levels along the ground state band in {sup 168}Hf were measured by means of the recoil distance Doppler shift (RDDS) method using the New Yale Plunger Device (NYPD) and the SPEEDY detection array at Wright Nuclear Structure Laboratory of Yale University. Excited states in {sup 168}Hf were populated using the {sup 124}Sn({sup 48}Ti,4n) fusion evaporation reaction. The new lifetime values are sufficiently precise to clearly prove the increase of quadrupole deformation as a function of angular momentum in the deformed nucleus {sup 168}Hf. The data agree with the predictions from the geometrical confined {beta}-soft (CBS) rotor model that involves centrifugal stretching in a soft potential.

  18. The ground state properties of spin-aligned atomic hydrogen, deuterium, and tritium

    NASA Technical Reports Server (NTRS)

    Etters, R. D.; Dugan, J. V., Jr.; Palmer, R. W.

    1975-01-01

    The internal energy, pressure, and compressibility of ground-state, spin-aligned atomic hydrogen, deuterium, and tritium are calculated assuming that all pair interactions occur via the atomic triplet (spin-aligned) potential. The conditions required to obtain atomic hydrogen and its isotopes in bulk are discussed; such a development would be of value in propulsion systems because of the light mass and energetic recombination of atomic hydrogen. Results show that atomic triplet hydrogen and deuterium remain gaseous at 0 K, and that tritium forms a liquid with a binding energy of approximately -0.75 K per atom at a molar volume of 130 cu cm per mole. The pair distribution function for these systems is calculated, and the predicted superfluid behavior of atomic triplet hydrogen and tritium is briefly discussed.

  19. Ground-state properties of LiH by reptation quantum Monte Carlo methods.

    PubMed

    Ospadov, Egor; Oblinsky, Daniel G; Rothstein, Stuart M

    2011-05-01

    We apply reptation quantum Monte Carlo to calculate one- and two-electron properties for ground-state LiH, including all tensor components for static polarizabilities and hyperpolarizabilities to fourth-order in the field. The importance sampling is performed with a large (QZ4P) STO basis set single determinant, directly obtained from commercial software, without incurring the overhead of optimizing many-parameter Jastrow-type functions of the inter-electronic and internuclear distances. We present formulas for the electrical response properties free from the finite-field approximation, which can be problematic for the purposes of stochastic estimation. The α, γ, A and C polarizability values are reasonably consistent with recent determinations reported in the literature, where they exist. A sum rule is obeyed for components of the B tensor, but B(zz,zz) as well as β(zzz) differ from what was reported in the literature. PMID:21445452

  20. Ground-state and transition charge densities in /sup 192/Os

    SciTech Connect

    Reuter, W.; Shera, E.B.; Hoehn, M.V.; Hersman, F.W.; Milliman, T.; Finn, J.M.; Hyde-Wright, C.; Lourie, R.; Pugh, B.; Bertozzi, W.

    1984-11-01

    Elastic and inelastic electron-scattering cross sections of an Os-Pt transition region nucleus, /sup 192/Os, have been measured in a momentum transfer range from 0.6 to 2.9 fm/sup -1/. The data for the ground and the J/sup ..pi../ = 2/sup +/, 2/sup +/', 4/sup +/, and 3/sup -/ states were analyzed model independently with a Fourier-Bessel parametrization of the ground state and transition charge densities. The normalization of the (e,e') cross sections was obtained from a combined analysis with muonic-atom data for the ground and first 2/sup +/ states. The densities and their radial moments are compared with theoretical predictions of the Davydov model and with axially symmetric deformed density-matrix-expansion Hartree-Fock calculations (including the Legendre expansion and the small-amplitude vibration model extensions).

  1. Studies on the Magnetic Ground State of a Spin Möbius Strip.

    PubMed

    Newton, Graham N; Hoshino, Norihisa; Matsumoto, Takuto; Shiga, Takuya; Nakano, Motohiro; Nojiri, Hiroyuki; Wernsdorfer, Wolfgang; Furukawa, Yuji; Oshio, Hiroki

    2016-09-26

    Here we report the synthesis, structure and detailed characterisation of three n-membered oxovanadium rings, Nan [(V=O)n Nan (H2 O)n (α, β, or γ-CD)2 ]⋅m H2 O (n=6, 7, or 8), prepared by the reactions of (V=O)SO4 ⋅x H2 O with α, β, or γ-cyclodextrins (CDs) and NaOH in water. Their alternating heterometallic vanadium/sodium cyclic core structures were sandwiched between two CD moieties such that O-Na-O groups separated the neighbouring vanadyl ions. Antiferromagnetic interactions between the S=1/2 vanadyl ions led to S=0 ground states for the even-membered rings, but to two quasi-degenerate S=1/2 states for the spin-frustrated heptanuclear cluster.

  2. Global Calculations of Ground-State Axial Shape Asymmetry of Nuclei

    SciTech Connect

    Moeller, Peter; Bengtsson, Ragnar; Carlsson, B. Gillis; Olivius, Peter; Ichikawa, Takatoshi

    2006-10-20

    Important insight into the symmetry properties of the nuclear ground-state (gs) shape is obtained from the characteristics of low-lying collective energy-level spectra. In the 1950s, experimental and theoretical studies showed that in the gs many nuclei are spheroidal in shape rather than spherical. Later, a hexadecapole component of the gs shape was identified. In the 1970-1995 time frame, a consensus that reflection symmetry of the gs shape was broken for some nuclei emerged. Here we present the first calculation across the nuclear chart of axial symmetry breaking in the nuclear gs. We show that we fulfill a necessary condition: Where we calculate axial symmetry breaking, characteristic gamma bands are observed experimentally. Moreover, we find that, for those nuclei where axial asymmetry is found, a systematic deviation between calculated and measured masses is removed.

  3. Spatial entanglement entropy in the ground state of the Lieb-Liniger model

    NASA Astrophysics Data System (ADS)

    Herdman, C. M.; Roy, P.-N.; Melko, R. G.; Del Maestro, A.

    2016-08-01

    We consider the entanglement between two spatial subregions in the Lieb-Liniger model of bosons in one spatial dimension interacting via a contact interaction. Using ground-state path integral quantum Monte Carlo we numerically compute the Rényi entropy of the reduced density matrix of the subsystem as a measure of entanglement. Our numerical algorithm is based on a replica method previously introduced by the authors, which we extend to efficiently study the entanglement of spatial subsystems of itinerant bosons. We confirm a logarithmic scaling of the Rényi entropy with subsystem size that is expected from conformal field theory, and compute the nonuniversal subleading constant for interaction strengths ranging over two orders of magnitude. In the strongly interacting limit, we find agreement with the known free fermion result.

  4. Half-life determination of the ground state decay of ¹¹¹Ag.

    PubMed

    Collins, S M; Harms, A V; Regan, P H

    2016-02-01

    The radioactive decay half-life of the β(-)-emitter (111)Ag has been measured using decay transitions identified using a high purity germanium γ-ray spectrometer. The time series of measurements of the net peak areas of the 96.8 keV, 245.4 keV and 342.1 keV γ-ray emissions following the β(-) decay of (111)Ag were made over approximately 23 days, i.e. ~3 half-life periods. The measured half-life of the ground state decay of (111)Ag was determined as 7.423 (13) days which is consistent with the Evaluated Nuclear Structure Data File (ENSDF) recommended half-life of 7.45 (1) days at k=2. Utilising all available experimental half-life values, a revised recommended half-life of 7.452 (12) days has been determined.

  5. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.

    PubMed

    Dral, Pavlo O; Wu, Xin; Spörkel, Lasse; Koslowski, Axel; Thiel, Walter

    2016-03-01

    The semiempirical orthogonalization-corrected OMx methods (OM1, OM2, and OM3) go beyond the standard MNDO model by including additional interactions in the electronic structure calculation. When augmented with empirical dispersion corrections, the resulting OMx-Dn approaches offer a fast and robust treatment of noncovalent interactions. Here we evaluate the performance of the OMx and OMx-Dn methods for a variety of ground-state properties using a large and diverse collection of benchmark sets from the literature, with a total of 13035 original and derived reference data. Extensive comparisons are made with the results from established semiempirical methods (MNDO, AM1, PM3, PM6, and PM7) that also use the NDDO (neglect of diatomic differential overlap) integral approximation. Statistical evaluations show that the OMx and OMx-Dn methods outperform the other methods for most of the benchmark sets. PMID:26771261

  6. Systematics of ground state multiplets of atomic nuclei in the delta-interaction approach

    SciTech Connect

    Imasheva, L. T.; Ishkhanov, B. S.; Stepanov, M. E.; Tretyakova, T. Yu.

    2015-12-15

    Pairing forces between nucleons in an atomic nucleus strongly influence its structure. One of the manifestations of pair interaction is the ground state multiplet (GSM) formation in the spectrum of low-lying excited states of even–even nuclei. The value of GSM splitting is determined by the value of pair interaction of nucleons; for each isotope, it can be estimated on the basis of experimental nuclear masses. The quality of this estimate is characterized by the degree of reproduction of GSM levels in the nucleus. The GSM systematics in even–even nuclei with a pair of identical nucleons in addition to the filled nuclear core is considered on the basis of delta interaction.

  7. QED calculation of the ground-state energy of berylliumlike ions

    NASA Astrophysics Data System (ADS)

    Malyshev, A. V.; Volotka, A. V.; Glazov, D. A.; Tupitsyn, I. I.; Shabaev, V. M.; Plunien, G.

    2014-12-01

    Ab initio QED calculations of the ground-state binding energies of berylliumlike ions are performed for the wide range of the nuclear charge number: Z =18 -96 . The calculations are carried out in the framework of the extended Furry picture starting with three different types of the screening potential. The rigorous QED calculations up to the second order of the perturbation theory are combined with the third- and higher-order electron-correlation contributions obtained within the Breit approximation by the use of the large-scale configuration-interaction Dirac-Fock-Sturm method. The effects of nuclear recoil and nuclear polarization are taken into account. The ionization potentials are obtained by subtracting the binding energies of the corresponding lithiumlike ions. In comparison with the previous calculations the accuracy of the binding energies and the ionization potentials is significantly improved.

  8. Ground state and the spin precession of the Dirac electron in counterpropagating plane electromagnetic waves

    NASA Astrophysics Data System (ADS)

    Borzdov, G. N.

    2016-06-01

    The fundamental solution of the Dirac equation for an electron in an electromagnetic field with harmonic dependence on space-time coordinates is obtained. The field is composed of three standing plane harmonic waves with mutually orthogonal phase planes and the same frequency. Each standing wave consists of two eigenwaves with different complex amplitudes and opposite directions of propagation. The fundamental solution is obtained in the form of the projection operator defining the subspace of solutions to the Dirac equation. It is illustrated by the analysis of the ground state and the spin precession of the Dirac electron in the field of two counterpropagating plane waves with left and right circular polarizations. Interrelations between the fundamental solution and approximate partial solutions is discussed and a criterion for evaluating the accuracy of approximate solutions is suggested.

  9. Ground-state energy of a quantum chain with competing interactions

    NASA Astrophysics Data System (ADS)

    Carneiro, C. E. I.; de Oliveira, M. J.; Wreszinski, W. F.

    1995-04-01

    We show rigorously that the ground state of a quantum chain with competing ferromagnetic nearest and antiferromagnetic next nearest interactions undergoes a transition from ferromagnetic to helical type, in the isotropic case, for a certain value of the relevant ratio of coupling constants. Boundaries of the phase diagram are also determined in the anisotropic case. The stability of a special quantum state (corresponding to a classical modulated phase of ⫇=п/3) is analyzed by an extension of Holstein-Primakoff arguments, along a line of constant ratio of couplings, showing in particular a sequence of (instability) gaps. Finally, a natural adaptation of a variational wave function due to Huse and Elser is used to study several portions of the phase diagram, with very good agreement with previous theoretical results.

  10. The 2p photoionization of ground-state sodium in the vicinity of Cooper minima

    NASA Astrophysics Data System (ADS)

    Liu, Xiaobin; Shi, Yinglong; Dong, Chenzhong

    2016-07-01

    The photoionization processes of ground-state sodium have been investigated with the multiconfiguration Dirac-Fock method. The results are in good or at least reasonable agreement with available experimental and theoretical data. In the energy region near the threshold, the cross sections show non-monotonic changes because of Cooper minima, which due to the sign changes of dominant dipole matrix elements and are very sensitive to electron correlations. As the energy increases continuously, the radial wave functions of the photoelectrons will move towards the nucleus. The values of the cross sections, and hence the Cooper minima, mainly depend on the relative positions of the one-electron radial wave functions of the initial bound electrons 2{p}1/{2,3/2} and the continuum photoelectrons.

  11. Accurate ab initio calculations which demonstrate a 3 Pi u ground state for Al2

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R.; Taylor, Peter R.; Walch, Stephen P.

    1986-01-01

    The spectroscopic parameters and separations between the three low-lying X 3 Pi u, A 3 Sigma g -, and a 1 Sigma g + states of Al2 are studied as a function of both the one-particle and n-particle basis set. Approximate correlation treatments are calibrated against full Cl calculations correlating the six valence electrons in a double-zeta plus two d-function basis set. Since the CASSCF/MRCI 3 Pi u to 3 Sigma g - separation is in excellent agreement wtih the FCI value, the MRCI calculations were carried out in an extended (20s13p6d4f)/(6s5p3d2f) gaussian basis. Including a small correction for relativistic effects, the best estimate is that 3 Sigma g - state lies 174/cm above the 3 Pi u ground state. The 1 Sigma g + state lies at least 2000/cm higher in energy. At the CPF level, inclusion of 2s and 2p correlation has little effect on D sub e, reduces T sub e by only 26/cm, and shortens the bond lengths by about 0.02 a sub o. Further strong support for a 3 Pi u ground state comes from the experimental absorption spectra, since both observed transitions can be convincingly assigned as 3 Pi u yields 3 Pi g. The (2) 3 Pi g state is observed to be sensitive to the level of correlation treatment, and to have its minimum shifted to shorter rho values, such that the strongest experimental absorption peak probably corresponds to the 0 yields 2 transition.

  12. A Deterministic Projector Configuration Interaction Approach for the Ground State of Quantum Many-Body Systems.

    PubMed

    Zhang, Tianyuan; Evangelista, Francesco A

    2016-09-13

    In this work we propose a novel approach to solve the Schrödinger equation which combines projection onto the ground state with a path-filtering truncation scheme. The resulting projector configuration interaction (PCI) approach realizes a deterministic version of the full configuration interaction quantum Monte Carlo (FCIQMC) method [Booth, G. H.; Thom, A. J. W.; Alavi, A. J. Chem. Phys. 2009, 131, 054106]. To improve upon the linearized imaginary-time propagator, we develop an optimal projector scheme based on an exponential Chebyshev expansion in the limit of an infinite imaginary time step. After writing the exact projector as a path integral in determinant space, we introduce a path filtering procedure that truncates the size of the determinantal basis and approximates the Hamiltonian. The path filtering procedure is controlled by one real threshold that determines the accuracy of the PCI energy and is not biased toward any determinant. Therefore, the PCI approach can equally well describe static and dynamic electron correlation effects. This point is illustrated in benchmark computations on N2 at both equilibrium and stretched geometries. In both cases, the PCI achieves chemical accuracy with wave functions that contain less than 0.5% determinants of full CI space. We also report computations on the ground state of C2 with up to quaduple-ζ basis sets and wave functions as large as 200 million determinants, which allow a direct comparison of the PCI, FCIQMC, and density matrix renormalization group (DMRG) methods. The size of the PCI wave function grows modestly with the number of unoccupied orbitals, and its accuracy may be tuned to match that of FCIQMC and DMRG. PMID:27464301

  13. Conformationally Constrained, Stable, Triplet Ground State (S = 1) Nitroxide Diradicals. Antiferromagnetic Chains of S = 1 Diradicals

    SciTech Connect

    Rajca, Andrzej; Takahashi, Masahiro; Pink, Maren; Spagnol, Gaelle; Rajca, Suchada

    2008-06-30

    Nitroxide diradicals, in which nitroxides are annelated to m-phenylene forming tricyclic benzobisoxazine-like structures, have been synthesized and characterized by X-ray crystallography, magnetic resonance (EPR and {sup 1}H NMR) spectroscopy, as well as magnetic studies in solution and in solid state. For the octamethyl derivative of benzobisoxazine nitroxide diradical, the conformationally constrained nitroxide moieties are coplanar with the m-phenylene, leading to large values of 2J (2J/k > 200 K in solution and 2J/k >> 300 K in the solid state). For the diradical, in which all ortho and para positions of the m-phenylene are sterically shielded, distortion of the nitroxide moieties from coplanarity is moderate, such that the singlet-triplet gaps remain large in both solution (2J/k > 200 K) and the solid state (2J/k {approx} 400-800 K), though an onset of thermal depopulation of the triplet ground state is detectable near room temperature. These diradicals have robust triplet ground states with strong ferromagnetic coupling and good stability at ambient conditions. Magnetic behavior of the nitroxide diradicals at low temperature is best fit to the model of one-dimensional S = 1 Heisenberg chains with intrachain antiferromagnetic coupling. The antiferromagnetic coupling between the S = 1 diradicals may be associated with the methyl nitroxide C-H {hor_ellipsis} O contacts, including nonclassical hydrogen bonds. These unprecedented organic S = 1 antiferromagnetic chains are highly isotropic, compared to those of the extensively studied Ni(II)-based chains.

  14. Photoisomerization Dyanamics of the Sunscreen Molecule Avobenzone

    NASA Astrophysics Data System (ADS)

    Dunkelberger, Adam D.; Kieda, Ryan D.; Crim, F. Fleming

    2013-06-01

    We report the photoisomerization dynamics of the widely utilized sunscreen molecule avobenzone after near UV excitation at 350 nm. Probing with 266 nm light was utilized to elucidate isomerization dynamics producing what appears to be a twisted form of the initial enol state. Probing with broadband continuum light from 350-600 nm provides a picture of the ground state bleach, excited state dynamics, and subsequent relaxation on the ground state. The combination of these probing techniques provides a comprehensive view of the ultrafast dynamics initiated by absorption at 350 nm.

  15. Retrieving the ground state of spin glasses using thermal noise: Performance of quantum annealing at finite temperatures

    NASA Astrophysics Data System (ADS)

    Nishimura, Kohji; Nishimori, Hidetoshi; Ochoa, Andrew J.; Katzgraber, Helmut G.

    2016-09-01

    We study the problem to infer the ground state of a spin-glass Hamiltonian using data from another Hamiltonian with interactions disturbed by noise from the original Hamiltonian, motivated by the ground-state inference in quantum annealing on a noisy device. It is shown that the average Hamming distance between the inferred spin configuration and the true ground state is minimized when the temperature of the noisy system is kept at a finite value, and not at zero temperature. We present a spin-glass generalization of a well-established result that the ground state of a purely ferromagnetic Hamiltonian is best inferred at a finite temperature in the sense of smallest Hamming distance when the original ferromagnetic interactions are disturbed by noise. We use the numerical transfer-matrix method to establish the existence of an optimal finite temperature in one- and two-dimensional systems. Our numerical results are supported by mean-field calculations, which give an explicit expression of the optimal temperature to infer the spin-glass ground state as a function of variances of the distributions of the original interactions and the noise. The mean-field prediction is in qualitative agreement with numerical data. Implications on postprocessing of quantum annealing on a noisy device are discussed.

  16. Ground State Rotational Lines of Doubly Deuterated Ammonia as Tracers of the Physical Conditions and Chemistry of Cold Interstellar Medium

    NASA Astrophysics Data System (ADS)

    Lis, D. C.; Gerin, M.; Roueff, E.; Vastel, C.; Phillips, T. G.

    2006-01-01

    We report the first detection of the NKAKC=111-->000 and 110-->000 ground state rotational lines of o-ND2H at 335.5 and 388.7 GHz, obtained in the Lynds 1689N, Barnard 1, and Lynds 1544 molecular clouds using the Caltech Submillimeter Observatory (CSO). The submillimeter ND2H lines have moderate opacities and simple hyperfine patterns, which allow accurate determination of the excitation temperature, H2 volume density, and molecular column density. Both transitions have high critical densities. The 389 GHz line, in particular, traces molecular material with densities above a few × 106 cm-3. The strong 389 GHz ND2H emission in LDN 1689N implies a high fraction of dense gas in this source, ~30%, as compared to ~15% in B1 and LDN 1544. All these regions are sites of strong molecular depletion and heavy deuteration. Nonaccreting molecules, H+3 and its isotopologues, are difficult to study, but in the sources studied here it appears that ammonia and its isotopologues are not completely frozen out, even in the high density gas. In the well-studied case of LDN 1544, the volume probed by the ND2H emission has densities of ~106-107 cm-3, within the range where the ``complete freezeout'' has been predicted to occur. The critical density of the 389 GHz ND2H line is close to that of the 309 GHz ND3 line. Observations of these two transitions thus provide an accurate measure of the [ND3]/[ND2H] fractionation ratio in the very dense gas. The [ND3]/[ND2H] ratio in LDN 1689N (~3%) appears lower than the values measured in B1 and LDN 1544 (~7%-10%), indicating that different chemical processes may be at work in these environments. The submillimeter lines of deuteroammonia are relatively strong and detectable from good sites, such as Mauna Kea or Chajnantor. Interferometric observations of these lines with the Submillimeter Array (SMA), and subsequently the Atacama Large Millimeter Array (ALMA), will provide new opportunities to study the physics and chemistry of cold, dense ISM

  17. Do triatomic molecules echo atomic periodicity?

    SciTech Connect

    Hefferlin, R. Barrow, J.

    2015-03-30

    Demonstrations of periodicity among triatomic-molecular spectroscopic constants underscore the role of the periodic law as a foundation of chemistry. The objective of this work is to prepare for another test using vibration frequencies ν{sub 1} of free, ground-state, main-group triatomic molecules. Using data from four data bases and from computation, we have collected ν{sub 1} data for molecules formed from second period atoms.

  18. Spin dynamics in the modulation frame: application to homonuclear recoupling in magic angle spinning solid-state NMR.

    PubMed

    De Paëpe, Gaël; Lewandowski, Józef R; Griffin, Robert G

    2008-03-28

    We introduce a family of solid-state NMR pulse sequences that generalizes the concept of second averaging in the modulation frame and therefore provides a new approach to perform magic angle spinning dipolar recoupling experiments. Here, we focus on two particular recoupling mechanisms-cosine modulated rotary resonance (CMpRR) and cosine modulated recoupling with isotropic chemical shift reintroduction (COMICS). The first technique, CMpRR, is based on a cosine modulation of the rf phase and yields broadband double-quantum (DQ) (13)C recoupling using >70 kHz omega(1,C)/2pi rf field for the spinning frequency omega(r)/2=10-30 kHz and (1)H Larmor frequency omega(0,H)/2pi up to 900 MHz. Importantly, for p>or=5, CMpRR recouples efficiently in the absence of (1)H decoupling. Extension to lower p values (3.5homonuclear third spin assisted recoupling mechanism among protons. CMpRR mitigates the heating effects of simultaneous high power (13)C recoupling and (1)H decoupling. The second technique, COMICS, involves low power (13)C irradiation that induces simultaneous recoupling of the (13)C DQ dipolar and isotropic chemical shift terms. In contrast to CMpRR, where the DQ bandwidth (approximately 30 kHz at omega(0,H)/2pi=750 MHz) covers the entire (13)C spectral width, COMICS recoupling, through the reintroduction of the isotropic chemical shift, is selective with respect to the carrier frequency, having a typical bandwidth of approximately 100 Hz. This approach is intended as a general frequency selective method circumventing dipolar truncation (supplementary to R(2) experiments). These new gamma-encoded sequences with attenuated rf requirements extend the applicability of homonuclear recoupling techniques to new regimes--high spinning and Larmor frequencies--and therefore should be of major

  19. Cold molecules, collisions and reactions

    NASA Astrophysics Data System (ADS)

    Hecker Denschlag, Johannes

    2016-05-01

    I will report on recent experiments of my group where we have been studying the formation of ultracold diatomic molecules and their subsequent inelastic/reactive collisions. For example, in one of these experiments we investigate collisions of triplet Rb2 molecules in the rovibrational ground state. We observe fast molecular loss and compare the measured loss rates to predictions based on universality. In another set of experiments we investigate the formation of (BaRb)+ molecules after three-body recombination of a single Ba+ ion with two Rb atoms in an ultracold gas of Rb atoms. Our investigations indicate that the formed (BaRb)+ molecules are weakly bound and that several secondary processes take place ranging from photodissociation of the (BaRb)+ molecule to reactive collisions with Rb atoms. I will explain how we can experimentally distinguish these processes and what the typical reaction rates are. Support from the German Research foundation DFG and the European Community is acknowledged.

  20. Electronic structure and ground-state properties of Na{sub 2}Po: A first-principles study

    SciTech Connect

    Eithiraj, R. D.

    2015-06-24

    Self-consistent scalar-relativistic band structure calculations have been performed to investigate the electronic structure and ground-state properties of Na{sub 2}Po in cubic antifluorite (anti-CaF{sub 2}-type) structure using the linear muffin-tin orbital in its tight-binding representation (TB-LMTO) method. Ground state properties such as equilibrium lattice constant and bulk modulus were calculated. The results of the electronic structure calculations show that Na{sub 2}Po is direct bandgap semiconductor.