Ground-state structures of Hafnium clusters
Energy Technology Data Exchange (ETDEWEB)
Ng, Wei Chun; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technoloty, Multimedia University, Melaca Campus, 75450 Melaka (Malaysia)
2015-04-24
Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.
Ground-state structures of atomic metallic hydrogen.
McMahon, Jeffrey M; Ceperley, David M
2011-04-22
Ab initio random structure searching using density functional theory is used to determine the ground-state structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including proton zero-point motion within the harmonic approximation, we estimate that molecular hydrogen dissociates into a monatomic body-centered tetragonal structure near 500 GPa (r(s)=1.23) that remains stable to 1 TPa (r(s)=1.11). At higher pressures, hydrogen stabilizes in an …ABCABC… planar structure that is similar to the ground state of lithium, but with a different stacking sequence. With increasing pressure, this structure compresses to the face-centered cubic lattice near 3.5 TPa (r(s)=0.92).
Ground state structures and properties of small hydrogenated silicon clusters
Indian Academy of Sciences (India)
R Prasad
2003-01-01
We present results for ground state structures and properties of small hydrogenated silicon clusters using the Car–Parrinello molecular dynamics with simulated annealing. We discuss the nature of bonding of hydrogen in these clusters. We find that hydrogen can form a bridge like Si–H–Si bond connecting two silicon atoms. We find that in the case of a compact and closed silicon cluster hydrogen bonds to the silicon cluster from outside. To understand the structural evolutions and properties of silicon cluster due to hydrogenation, we have studied the cohesive energy and first excited electronic level gap of clusters as a function of hydrogenation. We find that first excited electronic level gap of Si and SiH fluctuates as function of size and this may provide a first principle basis for the short-range potential fluctuations in hydrogenated amorphous silicon. The stability of hydrogenated silicon clusters is also discussed.
Ground-state electronic structure of actinide monocarbides and mononitrides
DEFF Research Database (Denmark)
Petit, Leon; Svane, Axel; Szotek, Z.
2009-01-01
The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U,Np,Pu,Am,Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually...... increasing degree of f electron localization from U to Cm, with the tendency toward localization being slightly stronger in the (more ionic) nitrides compared to the (more covalent) carbides. The itinerant band picture is found to be adequate for UC and acceptable for UN, while a more complex manifold...... of competing localized and delocalized f-electron configurations underlies the ground states of NpC, PuC, AmC, NpN, and PuN. The fully localized 5f-electron configuration is realized in CmC (f7), CmN (f7), and AmN (f6). The observed sudden increase in lattice parameter from PuN to AmN is found to be related...
Local reversibility and entanglement structure of many-body ground states
Kuwahara, Tomotaka; Amico, Luigi; Vedral, Vlatko
2015-01-01
The low-temperature physics of quantum many-body systems is largely governed by the structure of their ground states. Minimizing the energy of local interactions, ground states often reflect strong properties of locality such as the area law for entanglement entropy and the exponential decay of correlations between spatially separated observables. In this letter we present a novel characterization of locality in quantum states, which we call `local reversibility'. It characterizes the type of operations that are needed to reverse the action of a general disturbance on the state. We prove that unique ground states of gapped local Hamiltonian are locally reversible. This way, we identify new fundamental features of many-body ground states, which cannot be derived from the aforementioned properties. We use local reversibility to distinguish between states enjoying microscopic and macroscopic quantum phenomena. To demonstrate the potential of our approach, we prove specific properties of ground states, which are ...
Institute of Scientific and Technical Information of China (English)
WU Feng; HE Pei; CHEN Zu-Yao; JIANG Wan-Quan
2000-01-01
The effect of the shape of suspension particle in electrorheological (ER) fluid on the ground state structure of ER solid is discussed. The results of computation show that the ground state structure will change with the shape of suspension particle. This phenomenon is a kind of phase transitions that takes the shape factors of suspension particle as tuning parameters. The variation-value of interaction energy of the lattice structure of ER solid with the shape factors of suspension particle is sometimes noticeable.
Ground-state and excited-state structures of tungsten-benzylidyne complexes
Energy Technology Data Exchange (ETDEWEB)
Lovaasen, B. M.; Lockard, J. V.; Cohen, B. W.; Yang, S.; Zhang, X.; Simpson, C. K.; Chen, L. X.; Hopkins, M. D. (Chemical Sciences and Engineering Division); ( XSD); (The Univ. of Chicago)
2012-01-01
The molecular structure of the tungsten-benzylidyne complex trans-W({triple_bond}CPh)(dppe){sub 2}Cl (1; dppe = 1,2-bis(diphenylphosphino)ethane) in the singlet (d{sub xy}){sup 2} ground state and luminescent triplet (d{sub xy}){sup 1}({pi}*(WCPh)){sup 1} excited state (1*) has been studied using X-ray transient absorption spectroscopy, X-ray crystallography, and density functional theory (DFT) calculations. Molecular-orbital considerations suggest that the W-C and W-P bond lengths should increase in the excited state because of the reduction of the formal W-C bond order and decrease in W {yields} P {pi}-backbonding, respectively, between 1 and 1*. This latter conclusion is supported by comparisons among the W-P bond lengths obtained from the X-ray crystal structures of 1, (d{sub xy}){sup 1}-configured 1{sup +}, and (d{sub xy}){sup 2} [W(CPh)(dppe){sub 2}(NCMe)]{sup +} (2{sup +}). X-ray transient absorption spectroscopic measurements of the excited-state structure of 1* reveal that the W-C bond length is the same (within experimental error) as that determined by X-ray crystallography for the ground state 1, while the average W-P/W-Cl distance increases by 0.04 {angstrom} in the excited state. The small excited-state elongation of the W-C bond relative to the M-E distortions found for M({triple_bond}E)L{sub n} (E = O, N) compounds with analogous (d{sub xy}){sup 1}({pi}*(ME)){sup 1} excited states is due to the {pi} conjugation within the WCPh unit, which lessens the local W-C {pi}-antibonding character of the {pi}*(WCPh) lowest unoccupied molecular orbital (LUMO). These conclusions are supported by DFT calculations on 1 and 1*. The similar core bond distances of 1, 1{sup +}, and 1* indicates that the inner-sphere reorganization energy associated with ground- and excited-state electron-transfer reactions is small.
Effect of spin-orbit coupling on the ground state structure of mercury
Mishra, Vinayak; Gyanchandani, Jyoti; Chaturvedi, Shashank; Sikka, S. K.
2014-05-01
Near zero kelvin ground state structure of mercury is the body centered tetragonal (BCT) structure (β Hg). However, in all previously reported density functional theory (DFT) calculations, either the rhombohedral or the HCP structure has been found to be the ground state structure. Based on the previous calculations it was predicted that the correct treatment of the SO effects would improve the result. We have performed FPLAPW calculations, with and without inclusion of the SO coupling, for determining the ground state structure. These calculations determine rhombohedral structure as the ground state structure instead of BCT structure. The calculations, without inclusion of SO effect, predict that the energies of rhombohedral and BCT structures are very close to each other but the energy of rhombohedral structure is lower than that of BCT structure at ambient as well as high pressure. On the contrary, the SO calculations predict that though at ambient conditions the rhombohedral structure is the stable structure but on applying a pressure of 3.2 GPa, the BCT structure becomes stable. Hence, instead of predicting the stability of BCT structure at zero pressure, the SO calculations predict its stability at 3.2 GPa. This small disagreement is expected when the energy differences between the structures are small.
Ground-state characterizations of systems predicted to exhibit L11 or L13 crystal structures
Nelson, Lance J.; Hart, Gus L. W.; Curtarolo, Stefano
2012-02-01
Despite their geometric simplicity, the crystal structures L11 (CuPt) and L13 (CdPt3) do not appear as ground states experimentally, except in Cu-Pt. We investigate the possibility that these phases are ground states in other binary intermetallic systems, but overlooked experimentally. Via the synergy between high-throughput and cluster-expansion computational methods, we conduct a thorough search for systems that may exhibit these phases and calculate order-disorder transition temperatures when they are predicted. High-throughput calculations predict L11 ground states in the systems Ag-Pd, Ag-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt, and L13 ground states in the systems Cd-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt. Cluster expansions confirm the appearance of these ground states in some cases. In the other cases, cluster expansion predicts unsuspected derivative superstructures as ground states. The order-disorder transition temperatures for all L11/L13 ground states were found to be sufficiently high that their physical manifestation may be possible.
Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of BaMn2As2
Directory of Open Access Journals (Sweden)
Ekkehard Krüger
2016-09-01
Full Text Available We report evidence that the experimentally found antiferromagnetic structure as well as the semiconducting ground state of BaMn 2 As 2 are caused by optimally-localized Wannier states of special symmetry existing at the Fermi level of BaMn 2 As 2 . In addition, we find that a (small tetragonal distortion of the crystal is required to stabilize the antiferromagnetic semiconducting state. To our knowledge, this distortion has not yet been established experimentally.
Structural instability and ground state of the U{sub 2}Mo compound
Energy Technology Data Exchange (ETDEWEB)
Losada, E.L., E-mail: losada@cab.cnea.gov.ar [SIM" 3, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica (Argentina); Garcés, J.E. [Gerencia de Investigación y Aplicaciones Nucleares, Comisión Nacional de Energía Atómica (Argentina)
2015-11-15
This work reports on the structural instability at T = 0 °K of the U{sub 2}Mo compound in the C11{sub b} structure under the distortion related to the C{sub 66} elastic constant. The electronic properties of U{sub 2}Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11{sub b} structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D{sub 6} distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U{sub 2}Mo due to the D{sub 6} distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U{sub 2}Mo compound is not the assumed C11{sub b} structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U{sub 2}Mo compound.
The magnetic structure on the ground state of the equilateral triangular spin tube
Matsui, Kazuki; Goto, Takayuki; Manaka, Hirotaka; Miura, Yoko
2016-12-01
The ground state of the frustrated equilateral triangular spin tube CsCrF4 is still hidden behind a veil though NMR spectrum broaden into 2 T at low temperature. In order to investigate the spin structure in an ordered state by 19F-NMR, we have determined the anisotropic hyperfine coupling tensors for each three fluorine sites in the paramagnetic state. The measurement field was raised up to 10 T to achieve highest resolution. The preliminary analysis using the obtained hyperfine tensors has shown that the archetypal 120°-type structure in ab-plane does not accord with the NMR spectra of ordered state.
First-principles prediction of a ground state crystal structure of magnesium borohydride.
Ozolins, V; Majzoub, E H; Wolverton, C
2008-04-04
Mg(BH(4))(2) contains a large amount of hydrogen by weight and by volume, but its promise as a candidate for hydrogen storage is dependent on the currently unknown thermodynamics of H2 release. Using first-principles density-functional theory calculations and a newly developed prototype electrostatic ground state search strategy, we predict a new T=0 K ground state of Mg(BH(4))(2) with I4[over ]m2 symmetry, which is 5 kJ/mol lower in energy than the recently proposed P6(1) structure. The calculated thermodynamics of H(2) release are within the range required for reversible storage.
Mancera, L; Takeuchi, N
2003-01-01
We have studied the structural and electronic properties of YN in rock salt (sodium chloride), caesium chloride, zinc blende and wurtzite structures using first-principles total energy calculations. Rock salt is the calculated ground state structure with a = 4.93 A, B sub 0 = 157 GPa. The experimental lattice constant is a = 4.877 A. There is an additional local minimum in the wurtzite structure with total energy 0.28 eV/unit cell higher. At high pressure (approx 138 GPa), our calculations predict a phase transformation from a NaCl to a CsCl structure.
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.
The fine structure levels for ground states of negative ions of nitrogen and phosphorus
Directory of Open Access Journals (Sweden)
Leyla Özdemir
2013-01-01
Full Text Available The fine structure levels for negative ions (anions of nitrogen and phosphorus have been investigated using multiconfiguration Hartree-Fock method within the framework of Breit-Pauli Hamiltonian (MCHF+BP. Nitrogen and phosphorus have half-filled outer shell in ground state 1s22s22p3 4S and 1s22s22p33s23p3 4S, respectively. It has been stated in most works that the negative ion of nitrogen is instable whereas the negative ion of phosphorus is stable. The results obtained have been compared with other works.
Theoretical study of the ground-state structures and properties of niobium hydrides under pressure
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.
Structural Studies of Metastable and Ground State Vortex Lattice Domains in MgB2
de Waard, E. R.; Kuhn, S. J.; Rastovski, C.; Eskildsen, M. R.; Leishman, A.; Dewhurst, C. D.; Debeer-Schmitt, L.; Littrell, K.; Karpinski, J.; Zhigadlo, N. D.
2015-03-01
Small-angle neutron scattering (SANS) studies of the vortex lattice (VL) in the type-II superconductor MgB2 have revealed an unprecedented degree of metastability that is demonstrably not due to vortex pinning, [C. Rastovski et al . , Phys. Rev. Lett. 111, 107002 (2013)]. Application of an AC magnetic field to drive the VL to the ground state revealed a two-step power law behavior, indicating a slow nucleation of ground state domains followed by a faster growth. The dependence on the number of applied AC cycles is reminiscent of jamming of soft, frictionless spheres. Here, we report on detailed structural studies of both metastable and ground state VL domains. These include measurements of VL correlation lengths as well as spatially resolved SANS measurements showing the VL domain distribution within the MgB2 single crystal. We discuss these results and how they may help to resolve the mechanism responsible for stabilizing the metastable VL phases. This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences under Award DE-FG02-10ER46783.
Structures of 17F and 17O, 17Ne and 17N in the Ground State and the First Excited State
Institute of Scientific and Technical Information of China (English)
张虎勇; 沈文庆; 任中洲; 马余刚; 陈金根; 蔡翔舟; 卢照辉; 钟晨; 郭威; 魏义彬; 周星飞; 马国亮; 王鲲
2003-01-01
The structures of two couples of mirror nuclei 17 F and 17 O, 17 Ne and 17 N in the ground state and in the first excited state are investigated using the relativistic mean-field approach. Two-proton halo in 17Ne in the first excited state and in the ground state and two-neutron halo in 17N in the first excited state are suggested.Meanwhile, one-proton halo in 17 F in the first excited state and one-neutron halo in 17 O in the first excited state are also suggested. The skin structure appears in 17F and 17N in the ground state.
Institute of Scientific and Technical Information of China (English)
苏长荣; 李家明
2002-01-01
We present an optimum metallic-bond scheme to study the geometric structures of sodium clusters Nan (n≤15) systematically by combining the characteristics of metallic bonds and the first principle molecular dynamics simulation. The scheme provides an optimum way to examine almost all stable structures of sodium clusters and to determine their ground state structures. It is interesting to note that for the larger sodium clusters (13≤n≤15), there are some plane-like substructures on their surfaces, which resemble the fragments of the (110) plane with the highest atomic area density in the bulk bcc sodium crystal. We also propose a possible way to understand the formation of large icosahedral sodium clusters (1500＜n＜22000).
Ground- and excited-state structural orientation of 2-(2`-hydroxyphenyl)benzazoles in cyclodextrins
Energy Technology Data Exchange (ETDEWEB)
Roberts, E.L.; Dey, J.; Warner, I.M. [Louisiana State Univ., Baton Rouge, LA (United States)
1996-12-12
The effects of {alpha}-, {beta}-, {gamma}-, and 2,6-di-O-methyl-{beta}-cyclodextrins (CDs) on the ground- and excited-state properties of 2-(2`-hydroxyphenyl)benzoxazole, 2-(2`-hydroxyphenyl)benzothiazole, and 2-(2`-hydroxyphenyl)benzimidazole in aqueous media are investigated. Steady-state fluorescence measurements are used to characterize the interaction of CDs with these azoles. Absorbance measurements indicate increased solubility of the azoles in aqueous solutions of CDs. Measurements of acidity constants (pK{sub a}) and data from induced circular dichroism indicate increased ground- and excited-state acidities of the phenolic protons of the molecules in the presence of CDs and axial orientation of the molecules within the CD cavity, respectively. The data further suggest a planar structure for HBO and a twisted confirmation for both HBT and HBI. The association constants of the inclusion complexes have also been estimated. These studies are further supplemented by comparative spectroscopic studies of 2-(2`-methoxyphenyl)benzothiazole in aqueous solutions of CDs. On the basis of the spectral data acquired, it is believed that the HBA molecules exist as zwitterionic tautomers in the presence of CDs. 35 refs., 6 figs., 2 tabs.
Whitfield, J D; Biamonte, J D
2012-01-01
Designing and optimizing cost functions and energy landscapes is a problem encountered in many fields of science and engineering. These landscapes and cost functions can be embedded and annealed in experimentally controllable spin Hamiltonians. Using an approach based on group theory and symmetries, we examine the embedding of Boolean logic gates into the ground state subspace of such spin systems. We describe parameterized families of diagonal Hamiltonians and symmetry operations which preserve the ground state subspace encoding the truth tables of Boolean formulas. The ground state embeddings of adder circuits are used to illustrate how gates are combined and simplified using symmetry. Our work is relevant for experimental demonstrations of ground state embeddings found in both classical optimization as well as adiabatic quantum optimization.
An Investigation for Ground State Features of Some Structural Fusion Materials
Aytekin, H.; Tel, E.; Baldik, R.; Aydin, A.
2011-02-01
Environmental concerns associated with fossil fuels are creating increased interest in alternative non-fossil energy sources. Nuclear fusion can be one of the most attractive sources of energy from the viewpoint of safety and minimal environmental impact. When considered in all energy systems, the requirements for performance of structural materials in a fusion reactor first wall, blanket or diverter, are arguably more demanding or difficult than for other energy system. The development of fusion materials for the safety of fusion power systems and understanding nuclear properties is important. In this paper, ground state properties for some structural fusion materials as 27Al, 51V, 52Cr, 55Mn, and 56Fe are investigated using Skyrme-Hartree-Fock method. The obtained results have been discussed and compared with the available experimental data.
Asari, Yusuke; Takeda, Kyozaburo; Tamura, Hiroyuki
2005-04-01
We theoretically studied the electronic structure of the three-dimensional spherical parabolic quantum dot (3D-SPQD) under a magnetic field. We obtained the quantum dot orbitals (QDOs) and determined the ground state by using the extended UHF approach where the expectation values of the z component of the total orbital angular momentum are conserved during the scf-procedure. The single-electron treatment predicts that the applied magnetic field (B) creates k-th new shells at the magnetic field of Bk=k(k+2)/(k+1)ω0 with the shell-energy interval of \\hbarω0/(k+1), where ω0(=\\hbar/m*l02) is the characteristic frequency originating from the spherical parabolic confinement potential. These shells are formed by the level crossing among multiple QDOs. The interelectron interaction breaks the simple level crossing but causes complicated dependences among the total energy, the chemical potential and their differences (magic numbers) with the magnetic field or the number of confinement electrons. The ground state having a higher spin multiplicity is theoretically predicted on the basis of the \\textit{quasi}-degeneracies of the QDOs around these shells.
Structural anomalies and the orbital ground state in FeCr2S4
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.
Structures of Annulenes and Model Annulene Systems in the Ground and Lowest Excited States
Directory of Open Access Journals (Sweden)
Pier Remigio Salvi
2010-11-01
Full Text Available The paper introduces general considerations on structural properties of aromatic, antiaromatic and non-aromatic conjugated systems in terms of potential energy along bond length alternation and distortion coordinates, taking as examples benzene, cyclobutadiene and cyclooctatetraene. Pentalene, formally derived from cyclooctatetraene by cross linking, is also considered as a typical antiaromatic system. The main interest is concerned with [n]annulenes and model [n]annulene molecular systems, n ranging from 10 to 18. The rich variety of conformational and configurational isomers and of dynamical processes among them is described. Specific attention is devoted to bridged [10]- and [14]annulenes in the ground and lowest excited states as well as to s-indacene and biphenylene. Experimental data obtained from vibrational and electronic spectroscopies are discussed and compared with ab initio calculation results. Finally, porphyrin, tetraoxaporphyrin dication and diprotonated porphyrin are presented as annulene structures adopting planar/non-planar geometries depending on the steric hindrance in the inner macrocycle ring. Radiative and non-radiative relaxation processes from excited state levels have been observed by means of time-resolved fluorescence and femtosecond transient absorption spectroscopy. A short account is also given of porphycene, the structural isomer of porphyrin, and of porphycene properties.
Energy Technology Data Exchange (ETDEWEB)
Kunishige, Sachi; Katori, Toshiharu; Baba, Masaaki, E-mail: baba@kuchem.kyoto-u.ac.jp [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Nakajima, Masakazu; Endo, Yasuki [Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902 (Japan)
2015-12-28
We observed microwave absorption spectra of some deuterated benzenes and accurately determined the rotational constants of all H/D isotopomers in the ground vibrational state. Using synthetic analysis assuming that all bond angles are 120°, the mean bond lengths were obtained to be r{sub 0}(C–C) = 1.3971 Å and r{sub 0}(C–H) = r{sub 0}(C–D) = 1.0805 Å. It has been concluded that the effect of deuterium substitution on the molecular structure is negligibly small and that the mean bond lengths of C–H and C–D are identical unlike small aliphatic hydrocarbons, in which r{sub 0}(C–D) is about 5 mÅ shorter than r{sub 0}(C–H). It is considered that anharmonicity is very small in the C–H stretching vibration of aromatic hydrocarbons.
Ground state structures and properties of Si3H ( = 1–6) clusters
Indian Academy of Sciences (India)
D Balamurugan; R Prasad
2003-01-01
The ground state structures and properties of Si3H (1 ≤ ≤ 6) clusters have been calculated using Car–Parrinello molecular dynamics with simulated annealing and steepest descent optimization methods. We have studied cohesive energy per particle and first excited electronic level gap of the clusters as a function of hydrogenation. Hydrogenation is done till all dangling bonds of silicon are saturated. Our results show that over coordination of hydrogen is favoured in Si3H clusters and the geometry of Si3 cluster does not change due to hydrogenation. Cohesive energy per particle and first excited electronic level gap study of the clusters show that Si3H6 cluster is most stable and Si3H3 cluster is most unstable among the clusters considered here.
Spectral fine structure of the atomic ground states based on full relativistic theory
Institute of Scientific and Technical Information of China (English)
Zhenghe Zhu; Yongjian Tang
2011-01-01
@@ We focus on the full relativistic quantum mechanical calculations from boron to fluorine atoms with electronic configuration of 1s22s22pn (n = 1, 2, 3, 4, and 5), where 1s22s2 is the closed shell and 2pn is the open shell. Their active electrons in the open shell occupy all the six spinors as far as possible.Therefore, we suggest a new rule called "maximum probability" for the full symmetry group relativistic theory. Furthermore, the spectral fine structure of the atomic ground states based on the full relativistic theory and their intervals of L-S splitting are all reasonable. It is impossible to calculate the L-S splitting through non-relativistic quantum mechanics. The relativistic effect of atomic mass is increased significantly by about 12 folds from boron atom to fluorine atom.%We focus on the full relativistic quantum mechanical calculations from boron to fluorine atoms with electronic configuration of 1s22s22pn (n = 1, 2, 3, 4, and 5), where 1s22s2 is the closed shell and 2pn is the open shell. Their active electrons in the open shell occupy all the six spinors as far as possible.Therefore, we suggest a new rule called "maximum probability" for the full symmetry group relativistic theory. Furthermore, the spectral fine structure of the atomic ground states based on the full relativistic theory and their intervals of L-S splitting are all reasonable. It is impossible to calculate the L-S splitting through non-relativistic quantum mechanics. The relativistic effect of atomic mass is increased significantly by about 12 folds from boron atom to fluorine atom.
Structure and analytical potential energy function for the ground state of the BCx (x=0, -1)
Institute of Scientific and Technical Information of China (English)
Geng Zhen-Duo; Zhang Yan-Song; Fan Xiao-Wei; Lu Zhan-Sheng; Luo Gai-Xia
2006-01-01
In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data (αe, ωe and ωeXe) of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.
Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids.
McClain, James; Sun, Qiming; Chan, Garnet Kin-Lic; Berkelbach, Timothy C
2017-03-14
We present the results of Gaussian-based ground-state and excited-state equation-of-motion coupled-cluster theory with single and double excitations for three-dimensional solids. We focus on diamond and silicon, which are paradigmatic covalent semiconductors. In addition to ground-state properties (the lattice constant, bulk modulus, and cohesive energy), we compute the quasiparticle band structure and band gap. We sample the Brillouin zone with up to 64 k-points using norm-conserving pseudopotentials and polarized double- and triple-ζ basis sets, leading to canonical coupled-cluster calculations with as many as 256 electrons in 2176 orbitals.
Žukovič, Milan
2016-07-01
Ground-state phases of a generalized XY model with magnetic and generalized nematic couplings on a nonbipartite triangular lattice are investigated in the exchange interactions parameter space. We demonstrate that the model displays a number of ordered and quasiordered phases as a result of geometrical frustration and/or competition between the magnetic and the generalized nematic interactions. The nature and the extent of the respective phases depend on the parameter q that characterizes the higher-order harmonics term in the Hamiltonian. Motivated by a recent discovery of the experimental realization of the model with q =2 in a seemingly unrelated field of the system chemistry [A. B. Cairns, M. J. Cliffe, J. A. M. Paddison, D. Daisenberger, M. G. Tucker, F.-X. Coudert, and A. L. Goodwin, Nature Chemistry 8, 442 (2016), 10.1038/nchem.2462], the model with q ≥2 is discussed in the context of the prediction of structural phases of a class of bimetallic cyanides based on a mapping between the two systems.
Singlet Ground State Magnetism:
DEFF Research Database (Denmark)
Loidl, A.; Knorr, K.; Kjems, Jørgen;
1979-01-01
The magneticGamma 1 –Gamma 4 exciton of the singlet ground state system TbP has been studied by inelastic neutron scattering above the antiferromagnetic ordering temperature. Considerable dispersion and a pronounced splitting was found in the [100] and [110] directions. Both the band width...... and the splitting increased rapidly as the transition temperature was approached in accordance with the predictions of the RPA-theory. The dispersion is analysed in terms of a phenomenological model using interactions up to the fourth nearest neighbour....
Zhang, G; Stillinger, F H; Torquato, S
2013-10-01
Inverse statistical-mechanical methods have recently been employed to design optimized short-range radial (isotropic) pair potentials that robustly produce novel targeted classical ground-state many-particle configurations. The target structures considered in those studies were low-coordinated crystals with a high degree of symmetry. In this paper, we further test the fundamental limitations of radial pair potentials by targeting crystal structures with appreciably less symmetry, including those in which the particles have different local structural environments. These challenging target configurations demanded that we modify previous inverse optimization techniques. In particular, we first find local minima of a candidate enthalpy surface and determine the enthalpy difference ΔH between such inherent structures and the target structure. Then we determine the lowest positive eigenvalue λ(0) of the Hessian matrix of the enthalpy surface at the target configuration. Finally, we maximize λ(0)ΔH so that the target structure is both locally stable and globally stable with respect to the inherent structures. Using this modified optimization technique, we have designed short-range radial pair potentials that stabilize the two-dimensional kagome crystal, the rectangular kagome crystal, and rectangular lattices, as well as the three-dimensional structure of the CaF(2) crystal inhabited by a single-particle species. We verify our results by cooling liquid configurations to absolute zero temperature via simulated annealing and ensuring that such states have stable phonon spectra. Except for the rectangular kagome structure, all of the target structures can be stabilized with monotonic repulsive potentials. Our work demonstrates that single-component systems with short-range radial pair potentials can counterintuitively self-assemble into crystal ground states with low symmetry and different local structural environments. Finally, we present general principles that offer
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.
Directory of Open Access Journals (Sweden)
Dilce F. Rossetti
2003-06-01
Full Text Available The geological characterization of shallow subsurface Neogene deposits in northeastern Pará State using Ground Penetrating Radar (GPR revealed normal and reverse faults, as well as folds, not yet well documented by field studies. The faults are identified mostly by steeply-dipping reflections that sharply cut the nearby reflections causing bed offsets, drags and rollovers. The folds are recognized by reflections that are highly undulating, configuring broad concave and convex-up features that are up to 50 m wide and 80 to 90 ns deep. These deformation structures are mostly developed within deposits of Miocene age, though some of the faults might continue into younger deposits as well. Although the studied GPR sections show several diffractions caused by trees, differential degrees of moisture, and underground artifacts, the structures recorded here can not be explained by any of these ''noises''. The detailed analysis of the GPR sections reveals that they are attributed to bed distortion caused by brittle deformation and folding. The record of faults and folds are not widespread in the Neogene deposits of the Bragantina area. These GPR data are in agreement with structural models, which have proposed a complex evolution including strike-slip motion for this area from the Miocene to present.A caracterização geológica de depósitos neógenos ocorrentes em sub-superfície rasa no nordeste do Estado do Pará, usando Radar de Penetração no Solo (GPR, revelou a presença de falhas normais e reversas, bem como dobras, ainda não documentadas em estudos de campo prévios. As falhas são identificadas por reflexões inclinadas que cortam bruscamente reflexões vizinhas, causando freqüentes deslocamentos de camadas. As dobras são reconhecidas por reflexões fortemente ondulantes, configurando feições côncavas e convexas que medem até 50 m de amplitude e 80 a 90 m de profundidade. Estas estruturas deformacionais desenvolvem-se, principalmente
Institute of Scientific and Technical Information of China (English)
Zeng Hui; Zhao Jun
2012-01-01
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 C2v 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 v1 =386 cm-1,symmetric stretching frequency v2 =1095 cm-1,and asymmetric stretching frequency v3 =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.
Effect of structural disorder on the ground state properties of Co2CrAl Heusler alloy
Zagrebin, Mikhail A.; Sokolovskiy, Vladimir V.; Buchelnikov, Vasiliy D.; Pavlukhina, Oksana O.
2017-08-01
In order to discuss the difference between the available theoretical and experimental values of the total magnetic moment of Co2CrAl Heusler alloy, in this paper we studied the effects of a structural disorder on the magnetic and electronic ground state properties of the alloy studied by means of ab initio and Monte Carlo methods. On the one hand, it is shown that a calculated magnetic ground state of the austenite L21 structure is ferromagnetic, and the alloy demonstrates half-metallic behavior. However, the equilibrium lattice parameter and magnetic moment calculated for ferrimagnetic state (where the Cr atoms are ordered antiferromagnetically) are in better agreement with the available experimental data than the ferromagnetic one. On the other hand, an account of a structural disorder results in a decrease in the magnetic moment to a value close to the experimental. However, systems with a structural disorder are energetically unfavorable in comparison with the ordered L21 structure at zero temperature. Using the calculated exchange coupling parameters in the Heisenberg Hamiltonian, the temperature dependences of magnetization, specific heat, magnetic part of internal energy as well as Helmholtz energy are simulated in the framework of Monte Carlo technique for both ordered and disordered cases. Eventually, it is shown that the disordered structure with smaller magnetization is more stable at higher temperatures. This indicates that the experimental compound might be disordered.
Structural instability of the ground state of the U2Mo compound
Losada, Edith L.; Garcés, Jorge E.
2015-01-01
This work reports the structural instability at T=0 K of the U2Mo compound in the structure C11b under the distortion related to the C66 elastic constant. The electronic properties of U2Mo such density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11b structure can be interpreted as formed by parallel linear chains along the z-directions each one composed by successive U-Mo-U blocks. The hybridization due to electronic interactions...
Energy Technology Data Exchange (ETDEWEB)
Christiansen, P.A.; Pitzer, K.S.
1980-07-01
The dissociation curve for the ground state of TlH was computed using a relativistic {omega}-{omega} coupling formalism. The relativistic effects represented by the Dirac equation were introduced using effective potentials generated from atomic Dirac-Fock wave functions using a generalization of the improved effective potential formulation of Christiansen, Lee, and Pitzer. The multiconfiguration SCF treatment used is a generalization of the two-component molecular spinor formalism of Lee, Ermler, and Pitzer. Using a five configuration wave function we were able to obtain approximately 85% of the experimental dissociation energy. Our computations indicate that the bond is principally sigma in form, despite the large spin-orbit splitting in atomic thallium. Furthermore the bond appears to be slightly ionic (Tl{sup +}H{sup -}) with about 0.3 extra electron charge on the hydrogen.
A search for the ground state structure and the phase stability of tantalum pentoxide
Pérez-Walton, S.; Valencia-Balvín, C.; Padilha, A. C. M.; Dalpian, G. M.; Osorio-Guillén, J. M.
2016-01-01
Tantalum pentoxide (Ta2O5) is a wide-gap semiconductor that presents good catalytic and dielectric properties, conferring to this compound promising prospective use in a variety of technological applications. However, there is a lack of understanding regarding the relations among its crystalline phases, as some of them are not even completely characterized and there is currently no agreement about which models better explain the crystallographic data. Additionally, its phase diagram is unknown. In this work we performed first-principles density functional theory calculations to study the structural properties of the different phases and models of Ta2O5, the equation of state and the zone-centered vibrational frequencies. From our results, we conclude that the phases that are built up from only distorted octahedra instead of combinations with pentagonal and/or hexagonal bipyramids are energetically more favorable and dynamically stable. More importantly, this study establishes that, given the pressure range considered, the B-phase is the most favorable structure and there is no a crystallographic phase transition to another phase at high-pressure. Additionally, for the equilibrium volume of the B-phase and the λ-model, the description of the electronic structure and optical properties were performed using semi-local and hybrid functionals.
Petrov, A N; Titov, A V; Mawhorter, R J
2013-01-01
The sensitivity of the PbF molecule to the electron electric dipole moment has motivated detailed microwave spectroscopy. Previous theoretical approaches cannot fully explain the spectra. In turn, the explanation from "first principles" is very important both for molecular theory and for confirmation of the correctness of the interpretation of experimental data obtained with high precision. All of these issues are decisively addressed here. We have determined centrifugal correction parameters for hyperfine structure constants, both on lead and fluorine nuclei, of the $X^2\\Pi_{1/2}$ state of lead monofluoride. These parameters were obtained by fitting experimentally observed pure rotational transitions and from {\\it ab initio} calculations. We show that taking this correction into account is required to reproduce the experimental transition energies obtained in [Phys. Rev. A 84, 022508 (2011)].
Langevin equation path integral ground state.
Constable, Steve; Schmidt, Matthew; Ing, Christopher; Zeng, Tao; Roy, Pierre-Nicholas
2013-08-15
We propose a Langevin equation path integral ground state (LePIGS) approach for the calculation of ground state (zero temperature) properties of molecular systems. The approach is based on a modification of the finite temperature path integral Langevin equation (PILE) method (J. Chem. Phys. 2010, 133, 124104) to the case of open Feynman paths. Such open paths are necessary for a ground state formulation. We illustrate the applicability of the method using model systems and the weakly bound water-parahydrogen dimer. We show that the method can lead to converged zero point energies and structural properties.
Study of dynamics and ground state structure of low and medium mass double hypernuclei
Indian Academy of Sciences (India)
M D Abdul Khan; Tapan Kumar Das
2001-01-01
We critically review the dynamics by examining - and -nucleon phenomenological potentials in the study of the bound state properties of double- hypernuclei $^{6}_{}$He, $^{10}_{}$Be, $^{14}_{}$C, $^{18}_{}$O, $^{22}_{}$Ne, $^{26}_{}$Mg, $^{30}_{}$Si, $^{34}_{}$S, $^{38}_{}$Ar, $^{42}_{}$Ca, $^{46}_{}$Ti, $^{50}_{}$Cr, $^{54}_{}$Fe, $^{58}_{}$Ni, $^{62}_{}$Zn, $^{66}_{}$Ge, $^{70}_{}$Se, $^{74}_{}$Kr, $^{78}_{}$Sr, $^{82}_{}$Zr, $^{86}_{}$Mo, $^{90}_{}$Ru, $^{94}_{}$Pd, $^{98}_{}$Cd, $^{102}_{}$Sn in the frame work of (core ++) three body model. An effective potential is obtained by folding the phenomenological potential into the density distribution of the core nuclei. The former two cases (i.e. $^{6}_{}$He and $^{10}_{}$Be) are revisited to justify the correctness of the present potential model. Assuming the same potential model we predicted some of the structural properties of heavier doubly -hypernuclei. The hyperspherical harmonics expansion method, which is an essentially exact method has been employed for the three body system. A convergence in binding energy up to 0.15% for max = 20 has been achieved. In our calculation we have made no approximation in restricting the allowed -values of the interacting pairs.
Energy Technology Data Exchange (ETDEWEB)
Tawancy, H.M., E-mail: tawancy@kfupm.edu.sa [Center for Engineering Research, Research Institute, King Fahd University of Petroleum and Minerals, KFUPM Box 1639, Dhahran 31261 (Saudi Arabia); Aboelfotoh, M.O., E-mail: oaboelfotoh@gmail.com [Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27606 (United States)
2014-05-01
We have studied the effect of atom arrangements in the ground state structures of substitutional ordered alloys on their mechanical properties using nickel–molybdenum-based alloys as model systems. Three alloys with nominal compositions of Ni–19.43 at% Mo, Ni–18.53 at% Mo–15.21 at% Cr and Ni–18.72 at% Mo–6.14 at% Nb are included in the study. In agreement with theoretical predictions, the closely related Pt{sub 2}Mo-type, DO{sub 22} and D1{sub a} superlattices with similar energies are identified by electron diffraction of ground state structures, which can directly be derived from the parent disordered fcc structure by minor atom rearrangements on {420}{sub fcc} planes. The three superlattices are observed to coexist during the disorder–order transformation at 700 °C with the most stable superlattice being determined by the exact chemical composition. Although most of the slip systems in the parent disordered fcc structure are suppressed, many of the twinning systems remain operative in the superlattices favoring deformation by twinning, which leads to considerable strengthening while maintaining high ductility levels. Both the Pt{sub 2}Mo-type and DO{sub 22} superlattices are distinguished by high strength and high ductility due to their nanoscale microstructures, which have high thermal stability. However, the D1{sub a} superlattice is found to exhibit poor thermal stability leading to considerable loss of ductility, which has been correlated with self-induced recrystallization by migration of grain boundaries.
Exact sign structure of the t–J chain and the single hole ground state
Directory of Open Access Journals (Sweden)
Zheng Zhu
2016-02-01
Full Text Available Injecting a single hole into a one-dimensional Heisenberg spin chain is probably the simplest case of doping a Mott insulator. The motion of such a single hole will generally induce a many-body phase shift, which can be identified by an exact sign structure of the model known as the phase string. We show that the sign structure is nontrivial even in this simplest problem, which is responsible for the essential properties of Mott physics. We find that the characteristic momentum structure, the Luttinger liquid behavior, and the quantum phase interference of the hole under a periodic boundary condition can all be attributed to it. We use the density matrix renormalization group (DMRG numerical simulation to make a comparative study of the t–J chain and a model in which the sign structure is switched off. We further show that the key DMRG results can be reproduced by a variational wave function with incorporating the correct sign structure. Physical implications of the sign structure for doped Mott insulators in general are also discussed.
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.
Institute of Scientific and Technical Information of China (English)
LI Gui-Fa; LU Shi-Qiang; PENG Ping
2012-01-01
With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC(n = 2-7) configurations have been searched and calculated by improved minimum energy paths(MEPs) by setting "imaging product".A new high symmetry,supervalence isomer of Al5C cluster,i.e.,D5h-Al5C,at the local minimum in the MEPs is detected.Several parameters,such as binding energy,HOMO-LUMO energy gap,vertical electron detachment energy and electron affinity energy,are calculated to characterize and evaluate the stability of three Al5C configurations,i.e.,D5h-Al5C,Cs-Al5C and C1-Al5C.The results show that the D5h-Al5C cluster is the ground state structure instead of Cs-Al5C.Due to the formation of many central σ bonds after polymerizing for D5h-Al5C,the decrease of the energy for HOMO orbit results in more territory for HOMO electrons of dislocation effect,then the energy difference between HOMO and LUMO is increasing to enhance the stability of molecules to produce such supervalence structure of Al5C cluster.The configuration evolution between D5h-Al5C,Cs-Al5C and C1-Al5C and the synthesis preference in the mode of Al5 + C → Al5C reveals that the Cs-Al5C and C1-Al5C con-figurations are permissive to coexist with D5h-Al5C structure in energetics.
Direct observation of the M1 transition between the ground state fine structure splitting of W VIII
Mita, Momoe; Kato, Daiji; Murakami, Izumi; Nakamura, Nobuyuki
2016-01-01
We present direct observation of the M1 transition between the fine structure splitting in the 4f13 5s2 5p6 2F ground state of W VIII. The spectroscopic data of few-times ionized tungsten ions are important for the future ITER diagnostics, but there is a serious lack of data. The present study is part of an ongoing effort to solve this lack. Emission from the tungsten ions produced and trapped in a compact electron beam ion trap is observed with a Czerny-Turner visible spectrometer. Spectra in the EUV range are also observed at the same time to help the identification of the previously-unreported visible lines. The observed wavelength 574.47 pm 0.03 nm (air), which corresponds to the fine structure splitting of 17402.5 pm 0.9 cm-1, shows reasonable agreement with the previously reported value 17410 pm 5 cm-1 obtained indirectly through the analysis of EUV spectra [Ryabtsev et al., Atoms 3 (2015) 273].
Tkalya, E V
2016-01-01
The magnetic hyperfine (MHF) structure of the $5/2^+$(0.0 eV) ground state and the low-lying $3/2^+$(7.8 eV) isomeric state of the $^{229}$Th nucleus in highly charged ions Th$^{89+}$ and Th$^{87+}$ is calculated. The distribution of the nuclear magnetization (the Bohr-Weisskopf effect) is accounted for in the framework of the collective nuclear model with the wave functions of the Nilsson model for the unpaired neutron. The deviations of the MHF structure for the ground and isomeric states from their values in the model of point-like nuclear magnetic dipole are calculated. The influence of the mixing of the states with the same quantum number $F$ on the energy of sublevels is studied. Taking into account the mixing of states, the probabilities of the transitions between the components of MHF structure are found.
Ground states for nonuniform periodic Ising chains
Martínez-Garcilazo, J. P.; Ramírez, C.
2015-04-01
We generalize Morita's works [J. Phys. A 7, 289 (1974), 10.1088/0305-4470/7/2/014; J. Phys. A 7, 1613 (1974), 10.1088/0305-4470/7/13/015] on ground states of Ising chains, for chains with a periodic structure and different spins, to any interaction order. The main assumption is translational invariance. The length of the irreducible blocks is a multiple of the period of the chain. If there is parity invariance, it restricts the length in general only in the diatomic case. There are degenerated states and under certain circumstances there could be nonregular ground states. We illustrate the results and give the ground state diagrams in several cases.
Energy Technology Data Exchange (ETDEWEB)
Reilly, Neil J.; Kokkin, Damian L.; McCarthy, Michael C. [Harvard-Smithsonian Center for Astrophysics, 60 Garden St., Cambridge, Massachusetts 02138 (United States); Changala, P. Bryan [JILA, National Institute of Standards and Technology and Department of Physics, University of Colorado, Boulder, Colorado 80309 (United States); Baraban, Joshua H. [Department of Chemistry, University of Colorado, Boulder, Colorado 80309 (United States); Stanton, John F. [Department of Chemistry, The University of Texas at Austin, Austin, Texas 78712 (United States)
2015-06-21
We report the gas-phase optical detection of Si{sub 2}C near 390 nm and the first experimental investigation of the rovibrational structure of its {sup 1}A{sub 1} ground electronic state using mass-resolved and fluorescence spectroscopy and variational calculations performed on a high-level ab initio potential. From this joint study, it is possible to assign all observed K{sub a} = 1 vibrational levels up to 3800 cm{sup −1} with confidence, as well as a number of levels in the K{sub a} = 0, 2, and 3 manifolds. Dixon-dip plots for the bending coordinate (ν{sub 2}) allow an experimental determination of a barrier to linearity of 783(48) cm{sup −1} (2σ), in good agreement with theory (802(9) cm{sup −1}). The calculated (K{sub a}, ν{sub 2}) eigenvalue lattice shows an archetypal example of quantum monodromy (absence of a globally valid set of quantum numbers) that is reflected by the experimentally observed rovibrational levels. The present study provides a solid foundation for infrared and optical surveys of Si{sub 2}C in astronomical objects, particularly in the photosphere of N- and J-type carbon stars where the isovalent SiC{sub 2} molecule is known to be abundant.
Pieper, Steven C.; Wiringa, R. B.; Pandharipande, V. R.
1990-01-01
A variational method is used to study the ground state of 16O. Expectation values are computed with a cluster expansion for the noncentral correlations in the wave function; the central correlations and exchanges are treated to all orders by Monte Carlo integration. The expansion has good convergence. Results are reported for the Argonne v14 two-nucleon and Urbana VII three-nucleon potentials.
An exploration of electronic structure and nuclear dynamics in tropolone. I. The X~ 1A1 ground state
Burns, Lori A.; Murdock, Daniel; Vaccaro, Patrick H.
2006-05-01
The ground electronic state (X˜A11) of tropolone has been examined theoretically by exploiting extensive sets of basis functions [e.g., 6-311++G(d,p) and aug-cc-pVDZ] in conjunction with the high levels of electron correlation made possible by density functional (DFT/B3LYP), Møller-Plesset perturbation (MP2), and coupled-cluster [CCSD and CCSD(T)] methods. Unconstrained MP2 and CCSD optimization procedures performed with the reference 6-311++G(d,p) basis predict a slightly nonplanar equilibrium structure characterized by a small barrier to skeletal inversion (⩽10cm-1 magnitude). Complementary harmonic frequency analyses have shown this nonplanarity to be a computational artifact arising from adversely tuned carbon d-orbital exponents embodied in the standard definitions of several Pople-type basis sets. Correlation-consistent bases such as Dunning's aug-cc-pVDZ are less susceptible to these effects and were employed to confirm that the X˜A11 hypersurface supports a rigorously planar global minimum. The fully optimized geometries and vibrational force fields obtained by applying potent coupled-cluster schemes to the relaxed-equilibrium (Cs) and transition-state (C2v) conformers of tropolone afford a trenchant glimpse of the key features that mediate intramolecular hydron exchange in this model system. By incorporating perturbative triples corrections at the substantial CCSD(T) level of theory, an interoxygen distance of rO ⋯O=2.528Å was determined for the minimum-energy configuration, with the accompanying proton-transfer reaction being hindered by a barrier of 2557.0cm-1 height. The potential energy landscape in tropolone, as well as the nature of the attendant hydron migration process, is discussed within the framework of the encompassing G4 molecular symmetry group.
Garg, Komal; Engle, James T; Ziegler, Christopher J; Rack, Jeffrey J
2013-08-26
The complexes [Ru(bpy)2(pyESO)](PF6)2 and [Os(bpy)2(pyESO)](PF6)2, in which bpy is 2,2'-bipyridine and pyESO is 2-((isopropylsulfinyl)ethyl)pyridine, were prepared and studied by (1)H NMR, UV-visible and ultrafast transient absorption spectroscopy, as well as by electrochemical methods. Crystals suitable for X-ray structural analysis were grown for [Ru(bpy)2(pyESO)](PF6)2. Cyclic voltammograms of both complexes provide evidence for S→O and O→S isomerization as these voltammograms are described by an ECEC (electrochemical-chemical electrochemical-chemical) mechanism in which isomerization follows Ru(2+) oxidation and Ru(3+) reduction. The S- and O-bonded Ru(3+/2+) couples appear at 1.30 and 0.76 V versus Ag/AgCl in propylene carbonate. For [Os(bpy)2(pyESO)](PF6)2, these couples appear at 0.97 and 0.32 V versus Ag/AgCl in acetonitrile, respectively. Charge-transfer excitation of [Ru(bpy)2(pyESO)](PF6)2 results in a significant change in the absorption spectrum. The S-bonded isomer of [Ru(bpy)2(pyESO)](2+) features a lowest energy absorption maximum at 390 nm and the O-bonded isomer absorbs at 480 nm. The quantum yield of isomerization in [Ru(bpy)2(pyESO)](2+) was found to be 0.58 in propylene carbonate and 0.86 in dichloroethane solution. Femtosecond transient absorption spectroscopic measurements were collected for both complexes, revealing time constants of isomerizations of 81 ps (propylene carbonate) and 47 ps (dichloroethane) in [Ru(bpy)2(pyESO)](2+). These data and a model for the isomerizing complex are presented. A striking conclusion from this analysis is that expansion of the chelate ring by a single methylene leads to an increase in the isomerization time constant by nearly two orders of magnitude.
Energy Technology Data Exchange (ETDEWEB)
Sheu, Hong-Li; Boopalachandran, Praveenkumar [Department of Chemistry, Texas A& M University, College Station, TX 77843-3255 (United States); Kim, Sunghwan [National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, MD 20894 (United States); Laane, Jaan, E-mail: laane@chem.tamu.edu [Department of Chemistry, Texas A& M University, College Station, TX 77843-3255 (United States)
2015-07-29
Highlights: • The structures of 2,3,5,6-tetrafluoropyridine for its S{sub 0} and S{sub 1}(π, π{sup ∗}) states have been calculated. • TFPy is rigidly planar in its ground electronic state, but is quasi-planar and floppy in S{sub 1}. • The barrier to planarity is 30 cm{sup −1} in the excited state. • The observed vibrational frequencies for both states agree well with the computations. • A ring-bending potential energy function for the S{sub 1}(π, π{sup ∗}) state was proposed. - Abstract: Infrared and Raman spectra of 2,3,5,6-tetrafluoropyridine (TFPy) were recorded and vibrational frequencies were assigned for its S{sub 0} electronic ground states. Ab initio and density functional theory (DFT) calculations were used to complement the experimental work. The lowest electronic excited state of this molecule was investigated with ultraviolet absorption spectroscopy and theoretical CASSCF calculations. The band origin was found to be at 35,704.6 cm{sup −1} in the ultraviolet absorption spectrum. A slightly puckered structure with a barrier to planarity of 30 cm{sup −1} was predicted by CASSCF calculations for the S{sub 1}(π, π{sup ∗}) state. Lower frequencies for the out-of-plane ring bending vibrations for the electronic excited state result from the weaker π bonding within the pyridine ring.
Tkalya, E. V.; Nikolaev, A. V.
2016-07-01
Background: The search for new opportunities to investigate the low-energy level in the 229Th nucleus, which is nowadays intensively studied experimentally, has motivated us to theoretical studies of the magnetic hyperfine (MHF) structure of the 5 /2+ (0.0 eV) ground state and the low-lying 3 /2+ (7.8 eV) isomeric state in highly charged 89+229Th and 87+229Th ions. Purpose: The aim is to calculate, with the maximal precision presently achievable, the energy of levels of the hyperfine structure of the 229Th ground-state doublet in highly charged ions and the probability of radiative transitions between these levels. Methods: The distribution of the nuclear magnetization (the Bohr-Weisskopf effect) is accounted for in the framework of the collective nuclear model with Nilsson model wave functions for the unpaired neutron. Numerical calculations using precise atomic density functional theory methods, with full account of the electron self-consistent field, have been performed for the electron structure inside and outside the nuclear region. Results: The deviations of the MHF structure for the ground and isomeric states from their values in a model of a pointlike nuclear magnetic dipole are calculated. The influence of the mixing of the states with the same quantum number F on the energy of sublevels is studied. Taking into account the mixing of states, the probabilities of the transitions between the components of the MHF structure are calculated. Conclusions: Our findings are relevant for experiments with highly ionized 229Th ions in a storage ring at an accelerator facility.
Sheu, Hong-Li; Kim, Sunghwan; Laane, Jaan
2014-01-01
The infrared and Raman spectra of 2,6-difluoropyridine (26DFPy) along with ab initio and DFT computations have been used to assign the vibrations of the molecule in its S0 electronic ground state and to calculate its structure. The ultraviolet absorption spectrum showed the electronic transition to the S1(π,π*) state to be at 37,820.2 cm−1. With the aid of ab initio computations the vibrational frequencies for this excited state were also determined. TD-B3LYP and CASSCF computations for the excited states were carried out to calculate the structures for the S1(π,π*) and S2(n,π*) excited states. The CASSCF results predict that the S1(π,π*) state is planar and the S2(n,π*) state has a barrier to planarity of 256 cm−1. The TD-B3LYP computations predict a barrier of 124 cm−1 for the S1(π,π*) states, but the experimental results support the planar structure. Hypothetical models for the ring-puckering potential energy function were calculated for both electronic excited states to show the predicted quantum states. The changes in the vibrational frequencies in the two excited states reflect the weaker π bonding within the pyridine ring. PMID:24070189
Thermodynamic ground states of platinum metal nitrides
Energy Technology Data Exchange (ETDEWEB)
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.
Fine-Structure of the ground state of fluorine-like atoms%类氟离子基态的精细结构
Institute of Scientific and Technical Information of China (English)
黄时中; 倪秀波; 马堃; 吴长义
2008-01-01
以多电子精细结构哈密顿的球张量形式为基础,借助不可约张量理论,建立了类氟离子基态精细结构能量的解析表达式.完成了所有角向积分和自旋求和计算,使精细结构能量表示为若干个径向积分之和.在此基础上对类氟体系(Z=9～13)基态的精细结构能量进行了具体计算,计算结果与实验数据符合得较好.%Based on the tensor expressin of the fine-structure Hamiltonian for many-electron atoms, and with the help of the irreducibhle tensor theory ,and analytical method of calculating the fine-structure energy of fluo-rine-like atoms in the ground state has been established. All the angular integrations and spin summations involved in the problem have been carried out explicitly.The energy is expressed finally as sa sum of radial integrations.The fine-structure energies of the ground state of fluorine-like atoms from Z=9 to 13 have been calculated. The results are in close agreement with the experimental data.
Institute of Scientific and Technical Information of China (English)
WANG Xiao-Lu; LU Wen-Lai; GAO Xiang; LI Jia-Ming
2009-01-01
@@ The accurate atomic data of nitrogen and nitrogen-like ions have an importance role in fusion plasma studies and astrophysics studies. The precise calculation of fine-structures is required to obtain such atomic data. Along the whole nitrogen isoelectronic sequence, the contributions of the electron correlations, the Breit interactions and the quantum electrodynamics corrections on the ground-state fine-structures are elucidated. When Z is low, the electron correlations are important, and the Breit interactions, which cannot be neglected cause interesting anomalous fine-structure splittings. When Z is high, the electron correlations are less important, and the Breit interactions are important in addition to spin-orbit interactions for precise calculations.
Fine-structure studies of the ground state of boron-like atoms%类硼离子基态的精细结构
Institute of Scientific and Technical Information of China (English)
胡健; 黄时中; 吴长义; 马堃; 倪秀波
2008-01-01
Based on the tensor expression of the fine-structure Hamiltonian for many-electron atoms, and with the help of the irreducible tensor theory, an analytical method of calculating the fine-structure energy of Boron-like atoms in the ground state has been established. All the angular integrations and spin summations involved in the problem have been carried out explicitly. The energy is expressed finally as a sum of radial integrations. The total energy levels of the ground state of boron-like atoms from Z=5 to 8 have been calculated. The results are in close agreement with the experimental data.%以多电子精细结构哈密顿的球张量形式为基础,借助不可约张量理论,建立了类硼离子基态精细结构能量的解析表达式.完成了所有角向积分和自旋求和计算,使精细结构能量表示为若干个径向积分之和.在此基础上计算了类硼体系(Z=5～8)基态精细结构能量,计算结果与实验数据符合得较好.
Sharp, P. M.; D'Amico, I.
2016-02-01
We consider a model system of two electrons confined in a two-dimensional harmonic oscillator potential, with the electrons interacting via an α / r2 potential, and subject to a magnetic field applied perpendicular to the plane of confinement. Our results show that variations in the strength of the electron-electron interaction generate a "band structure" in ground state metric spaces, which shares many characteristics with those generated as a result of varying the confinement potential. In particular, the metric spaces for wavefunctions, particle densities, and paramagnetic current densities all exhibit distinct "bands" and "gaps". The behavior of the polar angle of the bands also shares traits with that obtained by varying the confinement potential, but the behavior of the arc lengths of the bands on the metric space spheres can be seen to be different for the two cases and opposite for a large range of angular momentum values. The findings here and in Refs. [1,2] demonstrate that the "band structure" that arises in ground state metric spaces when a magnetic field is applied is a robust feature.
On the ground state of metallic hydrogen
Chakravarty, S.; Ashcroft, N. W.
1978-01-01
A proposed liquid ground state of metallic hydrogen at zero temperature is explored and a variational upper bound to the ground state energy is calculated. The possibility that the metallic hydrogen is a liquid around the metastable point (rs = 1.64) cannot be ruled out. This conclusion crucially hinges on the contribution to the energy arising from the third order in the electron-proton interaction which is shown here to be more significant in the liquid phase than in crystals.
A global approach to ground state solutions
Directory of Open Access Journals (Sweden)
Philip Korman
2008-08-01
Full Text Available We study radial solutions of semilinear Laplace equations. We try to understand all solutions of the problem, regardless of the boundary behavior. It turns out that one can study uniqueness or multiplicity properties of ground state solutions by considering curves of solutions of the corresponding Dirichlet and Neumann problems. We show that uniqueness of ground state solutions can sometimes be approached by a numerical computation.
A global approach to ground state solutions
2008-01-01
We study radial solutions of semilinear Laplace equations. We try to understand all solutions of the problem, regardless of the boundary behavior. It turns out that one can study uniqueness or multiplicity properties of ground state solutions by considering curves of solutions of the corresponding Dirichlet and Neumann problems. We show that uniqueness of ground state solutions can sometimes be approached by a numerical computation.
Classical ground states of symmetric Heisenberg spin systems
Schmidt, H J
2003-01-01
We investigate the ground states of classical Heisenberg spin systems which have point group symmetry. Examples are the regular polygons (spin rings) and the seven quasi-regular polyhedra including the five Platonic solids. For these examples, ground states with special properties, e.g. coplanarity or symmetry, can be completely enumerated using group-theoretical methods. For systems having coplanar (anti-) ground states with vanishing total spin we also calculate the smallest and largest energies of all states having a given total spin S. We find that these extremal energies depend quadratically on S and prove that, under certain assumptions, this happens only for systems with coplanar S = 0 ground states. For general systems the corresponding parabolas represent lower and upper bounds for the energy values. This provides strong support and clarifies the conditions for the so-called rotational band structure hypothesis which has been numerically established for many quantum spin systems.
First-principles determination of the ground-state structure of Mg(BH4)(2)
DEFF Research Database (Denmark)
Caputo, R.; Tekin, Adem; Sikora, W.;
2009-01-01
stability of the proposed structures. We combined several computational methods to build and compute the lowest energy structure. We found that the building motif of the crystalline structure of alkali and earth-alkaline metal tetrahydroborates is dictated by the coordination of metal atom. We report here...
Kaluarachchi, Udhara S.; Deng, Yuhang; Besser, Matthew F.; Sun, Kewei; Zhou, Lin; Nguyen, Manh Cuong; Yuan, Zhujun; Zhang, Chenglong; Schilling, James S.; Kramer, Matthew J.; Jia, Shuang; Wang, Cai-Zhuang; Ho, Kai-Ming; Canfield, Paul C.; Bud'ko, Sergey L.
2017-06-01
Transport and magnetic studies of PbTaSe2 under pressure suggest the existence of two superconducting phases with the low temperature phase boundary at ˜0.25 GPa that is defined by a very sharp, first order, phase transition. The first order phase transition line can be followed via pressure dependent resistivity measurements, and is found to be near 0.12 GPa near room temperature. Transmission electron microscopy and x-ray diffraction at elevated temperatures confirm that this first order phase transition is structural and occurs at ambient pressure near ˜425 K. The new, high temperature/high pressure phase has a similar crystal structure and slightly lower unit cell volume relative to the ambient pressure, room temperature structure. Based on first-principles calculations this structure is suggested to be obtained by shifting the Pb atoms from the 1 a to 1 e Wyckoff position without changing the positions of Ta and Se atoms. PbTaSe2 has an exceptionally pressure sensitive, structural phase transition with Δ Ts/Δ P ≈-1400 K/GPa near room temperature, and ≈-1700 K/GPa near 4 K. This first order transition causes a ˜1 K (˜25 % ) steplike decrease in Tc as pressure is increased through 0.25 GPa.
Ground states of linearly coupled Schrodinger systems
Directory of Open Access Journals (Sweden)
Haidong Liu
2017-01-01
Full Text Available This article concerns the standing waves of a linearly coupled Schrodinger system which arises from nonlinear optics and condensed matter physics. The coefficients of the system are spatially dependent and have a mixed behavior: they are periodic in some directions and tend to positive constants in other directions. Under suitable assumptions, we prove that the system has a positive ground state. In addition, when the L-infinity-norm of the coupling coefficient tends to zero, the asymptotic behavior of the ground states is also obtained.
Trapped Antihydrogen in Its Ground State
Gabrielse, G; Kolthammer, W S; McConnell, R; Richerme, P; Grzonka, D; Oelert, W; Sefzick, T; Zielinski, M; Fitzakerley, D W; George, M C; Hessels, E A; Storry, C H; Weel, M; Mullers, A; Walz, J
2012-01-01
Antihydrogen atoms are confined in an Ioffe trap for 15 to 1000 seconds -- long enough to ensure that they reach their ground state. Though reproducibility challenges remain in making large numbers of cold antiprotons and positrons interact, 5 +/- 1 simultaneously-confined ground state atoms are produced and observed on average, substantially more than previously reported. Increases in the number of simultaneously trapped antithydrogen atoms H are critical if laser-cooling of trapped antihydrogen is to be demonstrated, and spectroscopic studies at interesting levels of precision are to be carried out.
类碳体系基态能量的精细结构%Fine-structure of the ground state of carbon-like atoms
Institute of Scientific and Technical Information of China (English)
黄时中; 马堃; 倪秀波; 胡健; 吴长义
2008-01-01
以多电子原子精细结构哈密顿的球张量形式和不可约张量理论为基础,建立了计算多电子原子精细结构(包括自旋-轨道相互作用、自旋-其它轨道相互作用和自旋-自旋相互作用)能量的一般性解析理论形式,应用所建立的理论对类碳体系(Z=6～8)基态的精细结构能量进行了具体计算,计算结果与实验数据符合得较好.%Based on the tensor expression of the fine-structure Hamiltonian for many-electron atoms, and with the help of irreducible tensor theory, a general analytical theory of calculating the fine structure energy (including spin-orbit interaction, spin-other-orbit interaction and the spin-spin interaction) of many-electron atoms has been established explicitly. The fine-structure energies of the ground state of carbon-like atoms from Z=6 to 8 have been calculated. The results are in close agreement with the experimental data.
Indian Academy of Sciences (India)
S Mahapatra; J Nag
2003-06-01
New experimental data on the binding energy of $^{6}_{}$He, reported very recently, come up with the values = 7.25 ± 0.14 MeV and = 1.01 ± 0.2 MeV which are substantially lower than the old data = 10.9 ± 0.8 MeV and = 4.7 ± 1.0 MeV in use in literature since 1966. In view of the new data we decided to undertake a re-study of the $^{6}_{}$He hypernucleus using the same three-body model (--) with a simple coordinate space variational approach which was employed earlier with the old data on $^{6}_{}$He. After ﬁtting different - potentials to the new data of $^{6}_{}$He we have applied our method to study some double- hypernuclei in light, medium and heavy mass regions and have determined the structural quantities like , the r.m.s. values of core- $(\\langle r_{\\text{core}-}\\rangle)$ and - $(\\langle r_{-}\\rangle)$ distances theoretically. The core- interaction considered is of Woods–Saxon type. The strength and the range of the core- potential have been adjusted to reproduce the -binding energy (). These are in good agreement with the relativistic mean ﬁeld (RMF) results. Our study shows that the - bonding energy decreases with increasing mass number from $^{10}_{}$Be to $^{210}_{}$Pb of a double- hypernucleus.
Carra, Claudio; Bally, Thomas; Albini, Angelo
2005-04-20
The chemistry of 2-(1-pyrazolyl)- (2a) and 2-[1-(3,5-dimethylpyrazolyl]phenylnitrene (2b) has been studied in EtOH solution at room temperature, in EtOH glasses at 90 K, and in Ar matrices at 12 K. These nitrenes were chosen as suitable models for clarifying the mechanism of intramolecular reactions because attack at the pyrazole ring can occur according to different modes and the asymmetry of the substituent gives rise to different conformations. Detailed DFT and CASSCF/CASPT2 studies on the conformation and decay paths of both spin states of the nitrenes have been carried out. Ring expansion to dehydroazepines (via benzoazirines) is calculated to be competitive in both nitrenes, but in the dimethyl derivative, 2b, attack onto the N lone pair (which is made more nucleophilic by the methyl groups) is favored. The higher barriers (by 4-8 kcal/mol) in singlet 2a cause 60-70% of this nitrene to decay by intersystem crossing to the triplet. Thus, the seemingly straightforward formation of benzo-fused heterocycles through intramolecular attack of the pyrazoline N lone pair by the singlet phenylnitrene can only overcome ring expansion and intermolecular reactions under favorable circumstances. The comparatively persistent triplet nitrenes are characterized in matrices, and the yields of photocyclization products (mainly pyrazolo[1,5-a]benzimidazole (7) from 2a and 5,6-dihydropyrazolo[1,5-a]quinoxaline (8) from 2b) are shown to depend on the preferred conformation of the starting azide and nitrene.
Ground state of a confined Yukawa plasma
Henning, C; Block, D; Bonitz, M; Golubnichiy, V; Ludwig, P; Piel, A
2006-01-01
The ground state of an externally confined one-component Yukawa plasma is derived analytically. In particular, the radial density profile is computed. The results agree very well with computer simulations on three-dimensional spherical Coulomb crystals. We conclude in presenting an exact equation for the density distribution for a confinement potential of arbitrary geometry.
Rearrangements in ground and excited states
de Mayo, Paul
1980-01-01
Rearrangements in Ground and Excited States, Volume 3 presents essays on the chemical generation of excited states; the cis-trans isomerization of olefins; and the photochemical rearrangements in trienes. The book also includes essays on the zimmerman rearrangements; the photochemical rearrangements of enones; the photochemical rearrangements of conjugated cyclic dienones; and the rearrangements of the benzene ring. Essays on the photo rearrangements via biradicals of simple carbonyl compounds; the photochemical rearrangements involving three-membered rings or five-membered ring heterocycles;
Lima, A. F.; Lalic, M. V.
2016-10-01
With objective to determine ground state magnetic structure of multiferroic hexagonal YMnO3 we performed systematic non-collinear spin density-functional-theory (DFT) study of six possible magnetic configurations of Mn ions, treating exchange and correlation effects by standard local-spin-density approximation (LSDA), by LSDA including Hubbard correction (LSDA+U), and taking into account the spin-orbit interaction. We found that P63 and P6´3 configurations are the most stable ones, with very small energy difference between them. This result substantiates conclusions of latest neutron-diffraction studies. Both configurations are characterized by canting of Mn spins that produces weak ferro- (P63) or anti-ferromagnetism (P6‧3) along the hexagonal c-axis. The calculated Mn magnetic moments are found to be in good agreement with experiment, and electronic structure generally agrees with previous non-collinear spin DFT studies that used different basis sets and exchange and correlation functionals.
Ferromagnetic Ground States in Face-Centered Cubic Hubbard Clusters
Souza, T. X. R.; Macedo, C. A.
2016-01-01
In this study, the ground state energies of face-centered cubic Hubbard clusters are analyzed using the Lanczos method. Examination of the ground state energy as a function of the number of particle per site n showed an energy minimum for face-centered cubic structures. This energy minimum decreased in n with increasing coulombic interaction parameter U. We found that the ground state energy had a minimum at n = 0.6, when U = 3W, where W denotes the non-interacting energy bandwidth and the face-centered cubic structure was ferromagnetic. These results, when compared with the properties of nickel, shows strong similarity with other finite temperature analyses in the literature and supports the Hirsh’s conjecture that the interatomic direct exchange interaction dominates in driving the system into a ferromagnetic phase. PMID:27583653
Ensemble Theory for Stealthy Hyperuniform Disordered Ground States
Directory of Open Access Journals (Sweden)
S. Torquato
2015-05-01
Full Text Available It has been shown numerically that systems of particles interacting with isotropic “stealthy” bounded long-ranged pair potentials (similar to Friedel oscillations have classical ground states that are (counterintuitively disordered, hyperuniform, and highly degenerate. Disordered hyperuniform systems have received attention recently because they are distinguishable exotic states of matter poised between a crystal and liquid that are endowed with novel thermodynamic and physical properties. The task of formulating an ensemble theory that yields analytical predictions for the structural characteristics and other properties of stealthy degenerate ground states in d-dimensional Euclidean space R^{d} is highly nontrivial because the dimensionality of the configuration space depends on the number density ρ and there is a multitude of ways of sampling the ground-state manifold, each with its own probability measure for finding a particular ground-state configuration. The purpose of this paper is to take some initial steps in this direction. Specifically, we derive general exact relations for thermodynamic properties (energy, pressure, and isothermal compressibility that apply to any ground-state ensemble as a function of ρ in any d, and we show how disordered degenerate ground states arise as part of the ground-state manifold. We also derive exact integral conditions that both the pair correlation function g_{2}(r and structure factor S(k must obey for any d. We then specialize our results to the canonical ensemble (in the zero-temperature limit by exploiting an ansatz that stealthy states behave remarkably like “pseudo”-equilibrium hard-sphere systems in Fourier space. Our theoretical predictions for g_{2}(r and S(k are in excellent agreement with computer simulations across the first three space dimensions. These results are used to obtain order metrics, local number variance, and nearest-neighbor functions across dimensions. We also derive
Ensemble Theory for Stealthy Hyperuniform Disordered Ground States
Torquato, S.; Zhang, G.; Stillinger, F. H.
2015-04-01
It has been shown numerically that systems of particles interacting with isotropic "stealthy" bounded long-ranged pair potentials (similar to Friedel oscillations) have classical ground states that are (counterintuitively) disordered, hyperuniform, and highly degenerate. Disordered hyperuniform systems have received attention recently because they are distinguishable exotic states of matter poised between a crystal and liquid that are endowed with novel thermodynamic and physical properties. The task of formulating an ensemble theory that yields analytical predictions for the structural characteristics and other properties of stealthy degenerate ground states in d -dimensional Euclidean space Rd is highly nontrivial because the dimensionality of the configuration space depends on the number density ρ and there is a multitude of ways of sampling the ground-state manifold, each with its own probability measure for finding a particular ground-state configuration. The purpose of this paper is to take some initial steps in this direction. Specifically, we derive general exact relations for thermodynamic properties (energy, pressure, and isothermal compressibility) that apply to any ground-state ensemble as a function of ρ in any d , and we show how disordered degenerate ground states arise as part of the ground-state manifold. We also derive exact integral conditions that both the pair correlation function g2(r ) and structure factor S (k ) must obey for any d . We then specialize our results to the canonical ensemble (in the zero-temperature limit) by exploiting an ansatz that stealthy states behave remarkably like "pseudo"-equilibrium hard-sphere systems in Fourier space. Our theoretical predictions for g2(r ) and S (k ) are in excellent agreement with computer simulations across the first three space dimensions. These results are used to obtain order metrics, local number variance, and nearest-neighbor functions across dimensions. We also derive accurate analytical
Trapping cold ground state argon atoms.
Edmunds, P D; Barker, P F
2014-10-31
We trap cold, ground state argon atoms in a deep optical dipole trap produced by a buildup cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the ground state atoms cannot be directly probed, we detect them by observing the collisional loss of cotrapped metastable argon atoms and determine an elastic cross section. Using a type of parametric loss spectroscopy we also determine the polarizability of the metastable 4s[3/2](2) state to be (7.3±1.1)×10(-39) C m(2)/V. Finally, Penning and associative losses of metastable atoms in the absence of light assisted collisions, are determined to be (3.3±0.8)×10(-10) cm(3) s(-1).
Electronic Ground State of Higher Acenes
Jiang, De-en
2007-01-01
We examine the electronic ground state of acenes with different number of fused benzene rings (up to 40) by using first principles density functional theory. Their properties are compared with those of infinite polyacene. We find that the ground state of acenes that consist of more than seven fused benzene rings is an antiferromagnetic (in other words, open-shell singlet) state, and we show that this singlet is not necessarily a diradical, because the spatially separated magnetizations for the spin-up and spin-down electrons increase with the size of the acene. For example, our results indicate that there are about four spin-up electrons localized at one zigzag edge of 20-acene. The reason that both acenes and polyacene have the antiferromagnetic ground state is due to the zigzag-shaped boundaries, which cause pi-electrons to localize and form spin orders at the edges. Both wider graphene ribbons and large rectangular-shaped polycyclic aromatic hydrocarbons have been shown to share this antiferromagnetic grou...
Directory of Open Access Journals (Sweden)
Fernanda da Silva Mendes
2013-06-01
Full Text Available http://dx.doi.org/10.5902/198050989283The structure dynamics of an understorey vegetation influenced by gaps caused by reduced impact logging was analyzed during 12 years in a solid ground rain forest in the municipality of Moju, Pará state, eastern Brazilian Amazon forest. Angiosperm individuals from 10 cm height up to 5 cm DBH were surveyed in a 468 m² sample area in six occasions (1998, 1999, 2000, 2001, 2007 and 2010, they were analyzed considering their life-forms (trees, shrub, lianas, herbs and palms, abundance, frequency, size classes (CT1 = 10 cm ≤ HT < 50 cm; CT2 = 50 cm ≤ HT < 130 cm; CT3 = 130 cm < HT and DAP < 2 cm; and CT4 = 2 cm ≤ DAP < 5 cm and relative natural regeneration Burseraceae, Marantaceae, Violaceae and Lecythidaceae were the most important families in the study area in every occasions, while the most representative species were Monotagma sp1., Monotagma sp2., Rinorea guianensis, Lecythis idatimon e Protium pilosum. The most frequent life forms were trees, herbs and lianas in all occasions. The dynamics of life forms depended on light intensity. The establishment of commercial and potentially commercial species was favored by gaps, suggesting that natural regeneration of those species do not need to be assisted for guaranteeing timber stocks for future harvests.
Identifying structural damage with ground penetrating radar
CSIR Research Space (South Africa)
Van Schoor, Abraham M
2008-07-01
Full Text Available Ground penetrating radar (GPR) and electrical resistance tomography (ERT) surveys were conducted in an urban environment in an attempt to identify the cause of severe structural damage to a historically significant residential property...
Magnetic properties of ground-state mesons
Energy Technology Data Exchange (ETDEWEB)
Simonis, V. [Vilnius University Institute of Theoretical Physics and Astronomy, Vilnius (Lithuania)
2016-04-15
Starting with the bag model a method for the study of the magnetic properties (magnetic moments, magnetic dipole transition widths) of ground-state mesons is developed. We calculate the M1 transition moments and use them subsequently to estimate the corresponding decay widths. These are compared with experimental data, where available, and with the results obtained in other approaches. Finally, we give the predictions for the static magnetic moments of all ground-state vector mesons including those containing heavy quarks. We have a good agreement with experimental data for the M1 decay rates of light as well as heavy mesons. Therefore, we expect our predictions for the static magnetic properties (i.e., usual magnetic moments) to be of sufficiently high quality, too. (orig.)
First observation of $^{13}$Li ground state
Kohley, Z; DeYoung, P A; Volya, A; Baumann, T; Bazin, D; Christian, G; Cooper, N L; Frank, N; Gade, A; Hall, C; Hinnefeld, J; Luther, B; Mosby, S; Peters, W A; Smith, J K; Snyder, J; Spyrou, A; Thoennessen, M
2013-01-01
The ground state of neutron-rich unbound $^{13}$Li was observed for the first time in a one-proton removal reaction from $^{14}$Be at a beam energy of 53.6 MeV/u. The $^{13}$Li ground state was reconstructed from $^{11}$Li and two neutrons giving a resonance energy of 120$^{+60}_{-80}$ keV. All events involving single and double neutron interactions in the Modular Neutron Array (MoNA) were analyzed, simulated, and fitted self-consistently. The three-body ($^{11}$Li+$n+n$) correlations within Jacobi coordinates showed strong dineutron characteristics. The decay energy spectrum of the intermediate $^{12}$Li system ($^{11}$Li+$n$) was described with an s-wave scattering length of greater than -4 fm, which is a smaller absolute value than reported in a previous measurement.
Magnetic properties of ground-state mesons
Simonis, Vytautas
2016-01-01
Starting with the bag model a method for the study of the magnetic properties (magnetic moments, magnetic dipole transition widths) of ground-state mesons is developed. We calculate the M1 transition moments and use them subsequently to estimate the corresponding decay widths. These are compared with experimental data, where available, and with the results obtained in other approaches. Finally, we give the predictions for the static magnetic moments of all ground-state vector mesons including those containing heavy quarks. We have a good agreement with experimental data for the M1 decay rates of light as well as heavy mesons. Therefore, we expect our predictions for the static magnetic properties (usual magnetic moments) to be of sufficiently high quality, too.
Thermal ground state and nonthermal probes
Grandou, Thierry
2015-01-01
The Euclidean formulation of SU(2) Yang-Mills thermodynamics admits periodic, (anti)selfdual solutions to the fundamental, classical equation of motion which possess one unit of topological charge: (anti)calorons. A spatial coarse graining over the central region in a pair of such localised field configurations with trivial holonomy generates an inert adjoint scalar field $\\phi$, effectively describing the pure quantum part of the thermal ground state in the induced quantum field theory. The latter's local vertices are mediated by just-not-resolved (anti)caloron centers of action $\\hbar$. This is the basic reason for a rapid convergence of the loop expansion of thermodynamical quantities, polarization tensors, etc., their effective loop momenta being severely constrained in entirely fixed and physical unitary-Coulomb gauge. Here we show for the limit of zero holonomy how (anti)calorons associate a temperature independent electric permittivity and magnetic permeability to the thermal ground state of SU(2)$_{\\t...
Electronic ground state of Ni$_2^+$
Zamudio-Bayer, V; Bülow, C; Leistner, G; Terasaki, A; Issendorff, B v; Lau, J T
2016-01-01
The $^{4}\\Phi_{9/2}$ ground state of the Ni$_2^+$ diatomic molecular cation is determined experimentally from temperature and magnetic-field-dependent x-ray magnetic circular dichroism spectroscopy in a cryogenic ion trap, where an electronic and rotational temperature of $7.4 \\pm 0.2$ K was achieved by buffer gas cooling of the molecular ion. The contribution of the magnetic dipole term to the x-ray magnetic circular dichroism spin sum rule amounts to $7\\, T_z = 0.17 \\pm 0.06$ $\\mu_B$ per atom, approximately 11 \\% of the spin magnetic moment. We find that, in general, homonuclear diatomic molecular cations of $3d$ transition metals seem to adopt maximum spin magnetic moments in their electronic ground states.
Strangeness in the baryon ground states
Semke, A
2012-01-01
We compute the strangeness content of the baryon ground states based on an analysis of recent lattice simulations of the BMW, PACS, LHPC and HSC groups for the pion-mass dependence of the baryon masses. Our results rely on the relativistic chiral Lagrangian and large-$N_c$ sum rule estimates of the counter terms relevant for the baryon masses at N$^3$LO. A partial summation is implied by the use of physical baryon and meson masses in the one-loop contributions to the baryon self energies. A simultaneous description of the lattice results of the BMW, LHPC, PACS and HSC groups is achieved. We predict the pion- and strangeness sigma terms and the pion-mass dependence of the octet and decuplet ground states at different strange quark masses.
Rearrangements in ground and excited states
de Mayo, Paul
1980-01-01
Rearrangements in Ground and Excited States, Volume 2 covers essays on the theoretical approach of rearrangements; the rearrangements involving boron; and the molecular rearrangements of organosilicon compounds. The book also includes essays on the polytopal rearrangement at phosphorus; the rearrangement in coordination complexes; and the reversible thermal intramolecular rearrangements of metal carbonyls. Chemists and people involved in the study of rearrangements will find the book invaluable.
Ground states for the fractional Schrodinger equation
Directory of Open Access Journals (Sweden)
Binhua Feng
2013-05-01
Full Text Available In this article, we show the existence of ground state solutions for the nonlinear Schrodinger equation with fractional Laplacian $$ (-Delta ^alpha u+ V(xu =lambda |u|^{p}uquadhbox{in $mathbb{R}^N$ for $alpha in (0,1$}. $$ We use the concentration compactness principle in fractional Sobolev spaces $H^alpha$ for $alpha in (0,1$. Our results generalize the corresponding results in the case $alpha =1$.
Probing quantum frustrated systems via factorization of the ground state.
Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio
2010-05-21
The existence of definite orders in frustrated quantum systems is related rigorously to the occurrence of fully factorized ground states below a threshold value of the frustration. Ground-state separability thus provides a natural measure of frustration: strongly frustrated systems are those that cannot accommodate for classical-like solutions. The exact form of the factorized ground states and the critical frustration are determined for various classes of nonexactly solvable spin models with different spatial ranges of the interactions. For weak frustration, the existence of disentangling transitions determines the range of applicability of mean-field descriptions in biological and physical problems such as stochastic gene expression and the stability of long-period modulated structures.
Grounded coplanar waveguide defected ground structure enabled mulitlayered passive circuits
Schlieter, Daniel Benjamin
Passive circuits are essential to microwave and millimeter-wave (mm-wave) frequency design, especially as new commercial applications emerge for complementary metal-oxide semiconductor (CMOS) integrated circuits. However, it is challenging to design distributed passive circuits for CMOS due to the substrate loss and thin dielectric layers of the back-end-of-line (BEOL). Furthermore, distributed passive circuits need to be adapted for compactness and integration while overcoming these challenges and maintaining high performance. Grounded coplanar waveguide defected ground structures meet this need for compact and integrable passive circuits by utilizing the top and bottom ground planes of the transmission line to implement circuit elements. Defected ground structures (DGS) are distributed elements realized by etching specific patterns into the ground planes of transmission lines. These structures can be used in conjunction with the center conductor of planar transmission lines to reduce circuit size and/or improve performance. By implementing DGS in grounded coplanar waveguide (GCPW) multiple resonances and higher impedances can be achieved. The resonant-based GCPW DGS are more compact than their microstrip and CPW counterparts and fit well into the vertical technology of back-end-of-line CMOS. This research demonstrates up to 80% size reduction at 5.8GHz by realizing spiral-shaped DGS in GCPW and applying the resulting GCPW DGS unit cell to a dual-behavior band-pass filter. The filter has been scaled to 60GHz and realized in a 130nm CMOS process by using floating metal strips to reduce the impact of the lossy silicon substrate. The impedance-based GCPW DGS, called EG-GCPW, have up to a 20:1 impedance ratio on Rogers RT/DuroidRTM 5880 and an impedance ratio of 15:1 on a benzocyclobutene post-CMOS process. These high impedance ratios increased the power division ratio of an unequal Wilkinson power divider to 7:1 and reduced the size of a stepped impedance low
The polaron: Ground state, excited states, and far from equilibrium
Energy Technology Data Exchange (ETDEWEB)
Trugman, S.A. [Los Alamos National Lab., NM (United States). Theory Div.; Bonca, J. [Univ. of Ljubljana (Slovenia)]|[Jozef Stefan Inst., Ljubljana (Slovenia)
1998-12-01
The authors describe a variational approach for solving the Holstein polaron model with dynamical quantum phonons on an infinite lattice. The method is simple, fast, extremely accurate, and gives ground and excited state energies and wavefunctions at any momentum k. The method can also be used to calculate coherent quantum dynamics for inelastic tunneling and for strongly driven polarons far from equilibrium.
Thermodynamic Ground States of Complex Oxide Heterointerfaces
DEFF Research Database (Denmark)
Gunkel, F.; Hoffmann-Eifert, S.; Heinen, R. A.
2017-01-01
The formation mechanism of 2-dimensional electron gases (2DEGs) at heterointerfaces between nominally insulating oxides is addressed with a thermodynamical approach. We provide a comprehensive analysis of the thermodynamic ground states of various 2DEG systems directly probed in high temperature...... equilibrium conductivity measurements. We unambiguously identify two distinct classes of oxide heterostructures: For epitaxial perovskite/perovskite heterointerfaces (LaAlO3/SrTiO3, NdGaO3/SrTiO3, and (La,Sr)(Al,Ta)O3/SrTiO3), we find the 2DEG formation being based on charge transfer into the interface...
Superimposed particles in 1D ground states
Energy Technology Data Exchange (ETDEWEB)
Sueto, Andras, E-mail: suto@szfki.hu [Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, PO Box 49, H-1525 Budapest (Hungary)
2011-01-21
For a class of nonnegative, range-1 pair potentials in one-dimensional continuous space we prove that any classical ground state of lower density {>=}1 is a tower-lattice, i.e. a lattice formed by towers of particles the heights of which can differ only by 1, and the lattice constant is 1. The potential may be flat or may have a cusp at the origin; it can be continuous, but its derivative has a jump at 1. The result is valid on finite intervals or rings of integer length and on the whole line.
Bandwidth enhanced electromagnetic bandgap structure structured closed ground monopole antenna
National Research Council Canada - National Science Library
Modali S. S. S. SRINIVAS; Tottempudi Venkata RAMAKRISHNA; Boddapati T. P. MADHAV; Sathuluri Venkata RAMA RAO; Shaik ASHRAF ALI
2016-01-01
.... To overcome this problem a coplanar wave guide fed square patch monopole antenna with closed ground structure is proposed in this paper and electromagnetic band gap structure is added to the antenna...
New ground state for quantum gravity
Magueijo, Joao
2012-01-01
In this paper we conjecture the existence of a new "ground" state in quantum gravity, supplying a wave function for the inflationary Universe. We present its explicit perturbative expression in the connection representation, exhibiting the associated inner product. The state is chiral, dependent on the Immirzi parameter, and is the vacuum of a second quantized theory of graviton particles. We identify the physical and unphysical Hilbert sub-spaces. We then contrast this state with the perturbed Kodama state and explain why the latter can never describe gravitons in a de Sitter background. Instead, it describes self-dual excitations, which are composites of the positive frequencies of the right-handed graviton and the negative frequencies of the left-handed graviton. These excitations are shown to be unphysical under the inner product we have identified. Our rejection of the Kodama state has a moral tale to it: the semi-classical limit of quantum gravity can be the wrong path for making contact with reality (w...
Fate of the Superconducting Ground State on the Moyal Plane
Basu, Prasad; Vaidya, Sachindeo
2009-01-01
It is known that Berry curvature of the band structure of certain crystals can lead to effective noncommutativity between spatial coordinates. Using the techniques of twisted quantum field theory, we investigate the question of the formation of a paired state of twisted fermions in such a system. We find that to leading order in the noncommutativity parameter, the gap between the non-interacting ground state and the paired state is {\\it smaller} compared to its commutative counterpart. This suggests that BCS type superconductivity, if present in such systems, is more fragile and easier to disrupt.
Collective excitations, instabilities, and ground state in dense quark matter
Gorbar, E V; Miransky, V A; Shovkovy, I A; Hashimoto, Michio
2006-01-01
We study the spectrum of light plasmons in the (gapped and gapless) two-flavor color superconducting phases and its connection with the chromomagnetic instabilities and the structure of the ground state. It is revealed that the chromomagnetic instabilities in the 4-7th and 8th gluonic channels correspond to two very different plasmon spectra. These spectra lead us to the unequivocal conclusion about the existence of gluonic condensates (some of which can be spatially inhomogeneous) in the ground state. We also argue that spatially inhomogeneous gluonic condensates should exist in the three-flavor quark matter with the values of the mass of strange quark corresponding to the gapless color-flavor locked state.
Ground state of high-density matter
Copeland, ED; Kolb, Edward W.; Lee, Kimyeong
1988-01-01
It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true ground state of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector.
Ground State Properties of Neutron Magic Nuclei
Saxena, G
2016-01-01
A systematic study of the ground state properties of the entire chains of even even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82 and 126 has been carried out using relativistic mean field (rmf) plus Bardeen Cooper Schrieffer (BCS) approach. Our present investigation includes deformation, binding energy, two proton separation energy, single particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using non relativistic approach (Skyrme Hartree Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of the proton and neutron drip lines, the (Z,N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.
The ground state in a spin-one color superconductor
Schmitt, A
2004-01-01
Color superconductors in which quarks of the same flavor form Cooper pairs are investigated. These Cooper pairs carry total spin one. A systematic group-theoretical classification of possible phases in a spin-one color superconductor is presented, revealing parallels and differences to the theory of superfluid $^3$He. General expressions for the gap parameter, the critical temperature, and the pressure are derived and evaluated for several spin-one phases, with special emphasis on the angular structure of the gap equation. It is shown that, in a spin-one color superconductor, the (transverse) A phase is expected to be the ground state. This is in contrast to $^3$He, where the ground state is in the B phase.
Room temperature skyrmion ground state stabilized through interlayer exchange coupling
Energy Technology Data Exchange (ETDEWEB)
Chen, Gong, E-mail: gchenncem@gmail.com; Schmid, Andreas K. [NCEM, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Mascaraque, Arantzazu [Depto. Física de Materiales, Universidad Complutense de Madrid, 28040 Madrid (Spain); Unidad Asociada IQFR (CSIC) - UCM, 28040 Madrid (Spain); N' Diaye, Alpha T. [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2015-06-15
Possible magnetic skyrmion device applications motivate the search for structures that extend the stability of skyrmion spin textures to ambient temperature. Here, we demonstrate an experimental approach to stabilize a room temperature skyrmion ground state in chiral magnetic films via exchange coupling across non-magnetic spacer layers. Using spin polarized low-energy electron microscopy to measure all three Cartesian components of the magnetization vector, we image the spin textures in Fe/Ni films. We show how tuning the thickness of a copper spacer layer between chiral Fe/Ni films and perpendicularly magnetized Ni layers permits stabilization of a chiral stripe phase, a skyrmion phase, and a single domain phase. This strategy to stabilize skyrmion ground states can be extended to other magnetic thin film systems and may be useful for designing skyrmion based spintronics devices.
Pace, Vittorio; Holzer, Wolfgang; Meng, Guangrong; Shi, Shicheng; Lalancette, Roger; Szostak, Roman; Szostak, Michal
2016-10-04
Herein, we show that acyclic amides that have recently enabled a series of elusive transition-metal-catalyzed N-C activation/cross-coupling reactions are highly twisted around the N-C(O) axis by a new destabilization mechanism of the amide bond. A unique effect of the N-glutarimide substituent, leading to uniformly high twist (ca. 90°) irrespective of the steric effect at the carbon side of the amide bond has been found. This represents the first example of a twisted amide that does not bear significant steric hindrance at the α-carbon atom. The (15) N NMR data show linear correlations between electron density at nitrogen and amide bond twist. This study strongly supports the concept of amide bond ground-state twist as a blueprint for activation of amides toward N-C bond cleavage. The new mechanism offers considerable opportunities for organic synthesis and biological processes involving non-planar amide bonds.
Energy Technology Data Exchange (ETDEWEB)
Santhosh, K.P., E-mail: drkpsanthosh@gmail.co [School of Pure and Applied Physics, Kannur University, Payyanur Campus, Payyanur 670 327 (India); Sahadevan, Sabina; Joseph, Jayesh George [School of Pure and Applied Physics, Kannur University, Payyanur Campus, Payyanur 670 327 (India)
2011-01-15
Alpha half lives, branching ratios and hindrance factors of even-even nuclei in the range 78{<=}Z{<=}102 from ground state to ground state and ground state to excited states of daughter nuclei are computed using the Coulomb and proximity potential model for deformed nuclei (CPPMDN). The computed half life values and branching ratios are compared with experimental data and they are in good agreement. The standard deviation of half life and branching ratio are 0.79 and 0.94 respectively. It is found that the standard deviation of branching ratio for the ground state to ground state transition is only 0.25 and it increases as we move to the higher excited states which are due to the effect of nuclear structure. It is evident from the study that our ground state decay model is apt for describing not only the ground state to ground state decay but also decay to excited state.
Energy Technology Data Exchange (ETDEWEB)
Rowe, Mary Anderson [Univ. of California, Berkeley, CA (United States)
1999-05-01
This thesis describes an experiment in which a neutral atom laser trap loaded with radioactive ^{21}Na was improved and then used for measurements. The sodium isotope (half-life=22 sec) is produced on line at the 88 in. cyclotron at Lawrence Berkeley National Laboratory. The author developed an effective magnesium oxide target system which is crucial to deliver a substantive beam of ^{21}Na to the experiment. Efficient manipulation of the ^{21}Na beam with lasers allowed 30,000 atoms to be contained in a magneto-optical trap. Using the cold trapped atoms, the author measured to high precision the hyperfine splitting of the atomic ground state of ^{21}Na. She measured the 3S_{1/2}(F=1,m=0)-3S_{1/2}(F=2,m=0) atomic level splitting of ^{21}Na to be 1,906,471,870±200 Hz. Additionally, she achieved initial detection of beta decay from the trap and evaluated the prospects of precision beta decay correlation studies with trapped atoms.
Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance
Li, Zhaokai; Chen, Hongwei; Lu, Dawei; Whitfield, James D; Peng, Xinhua; Aspuru-Guzik, Alán; Du, Jiangfeng
2011-01-01
Quantum ground-state problems are computationally hard problems; for general many-body Hamiltonians, there is no classical or quantum algorithm known to be able to solve them efficiently. Nevertheless, if a trial wavefunction approximating the ground state is available, as often happens for many problems in physics and chemistry, a quantum computer could employ this trial wavefunction to project the ground state by means of the phase estimation algorithm (PEA). We performed an experimental realization of this idea by implementing a variational-wavefunction approach to solve the ground-state problem of the Heisenberg spin model with an NMR quantum simulator. Our iterative phase estimation procedure yields a high accuracy for the eigenenergies (to the 10^-5 decimal digit). The ground-state fidelity was distilled to be more than 80%, and the singlet-to-triplet switching near the critical field is reliably captured. This result shows that quantum simulators can better leverage classical trial wavefunctions than c...
Hyperfine splitting in non-relativistic QED: uniqueness of the dressed hydrogen atom ground state
Amour, Laurent
2011-01-01
We consider a free hydrogen atom composed of a spin-1/2 nucleus and a spin-1/2 electron in the standard model of non-relativistic QED. We study the Pauli-Fierz Hamiltonian associated with this system at a fixed total momentum. For small enough values of the fine-structure constant, we prove that the ground state is unique. This result reflects the hyperfine structure of the hydrogen atom ground state.
Institute of Scientific and Technical Information of China (English)
E.Javadimanesh; H.Hassanabadi; A.A.Rajabi; H.Rahimov; S.Zarrinkamar
2012-01-01
We study the half-lives of some nuclei via the alpha-decay process from ground state to ground state. To go through the problem, we have considered a potential model with Yukawa proximity potential and have thereby calculated the half-lives. The comparison with the existing data is motivating.
Borovkov, V I; Beregovaya, I V; Shchegoleva, L N; Potashov, P A; Bagryansky, V A; Molin, Y N
2012-09-14
Paramagnetic spin-lattice relaxation (SLR) in radical cations (RCs) of the cycloalkane series in liquid solution was studied and analyzed from the point of view of the correlation between the relaxation rate and the structure of the adiabatic potential energy surface (PES) of the RCs. SLR rates in the RCs formed in x-ray irradiated n-hexane solutions of the cycloalkanes studied were measured with the method of time-resolved magnetic field effect in the recombination fluorescence of spin-correlated radical ion pairs. Temperature and, for some cycloalkanes, magnetic field dependences of the relaxation rate were determined. It was found that the conventional Redfield theory of the paramagnetic relaxation as applied to the results on cyclohexane RC, gave a value of about 0.2 ps for the correlation time of the perturbation together with an unrealistically high value of 0.1 T in field units for the matrix element of the relaxation transition. The PES structure was obtained with the DFT quantum-chemical calculations. It was found that for all of the cycloalkanes RCs considered, including low symmetric alkyl-substituted ones, the adiabatic PESes were surfaces of pseudorotation due to avoided crossing. In the RCs studied, a correlation between the SLR rate and the calculated barrier height to the pseudorotation was revealed. For RCs with a higher relaxation rate, the apparent activation energies for the SLR were similar to the calculated heights of the barrier. To rationalize the data obtained it was assumed that the vibronic states degeneracy, which is specific for Jahn-Teller active cyclohexane RC, was approximately kept in the RCs of substituted cycloalkanes for the vibronic states with the energies above and close to the barrier height to the pseudorotation. It was proposed that the effective spin-lattice relaxation in a radical with nearly degenerate low-lying vibronic states originated from stochastic crossings of the vibronic levels that occur due to fluctuations of
Ground state correlations and mean field in 16O
Heisenberg, Jochen H.; Mihaila, Bogdan
1999-03-01
We use the coupled cluster expansion [exp(S) method] to generate the complete ground state correlations due to the NN interaction. Part of this procedure is the calculation of the two-body G matrix inside the nucleus in which it is being used. This formalism is being applied to 16O in a configuration space of 50ħω. The resulting ground state wave function is used to calculate the binding energy and one- and two-body densities for the ground state of 16O.
Ground state correlations and mean-field in $^{16}$O
Heisenberg, J H; Heisenberg, Jochen H.; Mihaila, Bogdan.
1999-01-01
We use the coupled cluster expansion ($\\exp(S)$ method) to generate the complete ground state correlations due to the $NN$ interaction. Part of this procedure is the calculation of the two-body ${\\mathbf G}$ matrix inside the nucleus in which it is being used. This formalism is being applied to $^{16}$O in a configuration space of 35 $\\hbar\\omega$. The resulting ground state wave function is used to calculate the binding energy and one- and two-body densities for the ground state of~$^{16}$O.
Au42: A possible ground-state noble metallic nanotube
Wang, Jing; Ning, Hua; Ma, Qing-Min; Liu, Ying; Li, You-Cheng
2008-10-01
A large hollow tubelike Au42 is predicted as a new ground-state configuration based on the scalar relativistic density functional theory. The shape of this new Au42 cluster is similar to a (5,5) single-wall gold nanotube, the two ends of which are capped by half of a fullerenelike Au32. In the same way, a series of Aun (n =37,42,47,52,57,62,67,72,…, Δn =5) tubelike structures has been constructed. The highest occupied molecular orbital-lowest unoccupied molecular orbital gaps suggested a significant semiconductor-conductor alternation in n ɛ[32,47]. Similar to the predictions and speculation of Daedalus [D. E. H. Jones, New Sci. 32, 245 (1966); E. Osawa, Superaromaticity (Kagaku, Kyoto, 1970), Vol. 25, pp. 854-863; Z. Yoshida and E. Osawa, Aromaticity Chemical Monograph (Kagaku Dojin, Kyoto, Japan, 1971), Vol. 22, pp. 174-176; D. A. Bochvar and E. G. Gal'pern, Dokl. Akad. Nauk SSSR 209, 610 (1973)], here a large hollow ground-state gold nanotube was predicted theoretically.
On the nature of the oligoacene ground state
Hachmann, Johannes; Dorando, Jonathan; Aviles, Michael; Kin-Lic Chan, Garnet
2007-03-01
The nature of the oligoacene ground state - its spin, singlet-triplet gap, and diradical character as a function of chain-length - is a question of ongoing theoretical and experimental interest with notable technological implications. Previous computational studies have given inconclusive answers to this challenging electronic structure problem (see e.g. [1]). In the present study we exploit the capabilities of the local ab initio Density Matrix Renormalization Group (DMRG) [2], which allows the numerically exact (FCI) solution of the Schr"odinger equation in a chosen 1-particle basis and active space for quasi-one-dimensional systems. We compute the singlet-triplet gap from first principles as a function of system length ranging from naphthalene to tetradecacene, correlating the full π-space (i.e. up to 58 electrons in 58 orbitals) and converging the results to a few μEh accuracy [3]. In order to study the diradical nature of the oligoacene ground state we calculate expectation values over different diradical occupation and pair-correlation operators. Furthermore we study the natural orbitals and their occupation. [1] Bendikov, Duong, Starkey, Houk, Carter, Wudl, JACS 126 (2004), 7416. [2] Hachmann, Cardoen, Chan, JCP 125 (2006), 144101. [3] Hachmann, Dorando, Avil'es, Chan, in preparation.
Ground state configurations in antiferromagnetic ultrathin films with dipolar anisotropy
Energy Technology Data Exchange (ETDEWEB)
Leon, H., E-mail: hleon@imre.oc.uh.cu [Instituto de Ciencia y Tecnologia de Materiales, Universidad de La Habana, Zapata e/ Mazon y G. Vedado, 10400 La Habana (Cuba)
2013-02-15
The formalism developed in a previous work to calculate the dipolar energy in quasi-two-dimensional crystals with ferromagnetic order is now extended to collinear antiferromagnetic order. Numerical calculations of the dipolar energy are carried out for systems with tetragonally distorted fcc [001] structures, the case of NiO and MnO ultrathin film grown in non-magnetic substrates, where the magnetic phase is a consequence of superexchange and dipolar interactions. The employed approximation allows to demonstrate that dipolar coupling between atomic layers is responsible for the orientation of the magnetization when it differs from the one in a single layer. The ground state energy of a given NiO or MnO film is found to depend not only on the strain, but also on how much the interlayer separation and the 2D lattice constant are changed with respect to the ideal values corresponding to the non-distorted cubic structure. Nevertheless, it is shown that the orientation of the magnetization in the magnetic phase of any of these films is determined by the strain exclusively. A striped phase with the magnetization along the [112{sup Macron }] direction appears as the ground state configuration of NiO and MnO ultrathin films. In films with equally oriented stripes along the layers this magnetic phase is twofold degenerate, while in films with multidomain layers it is eightfold degenerate. These results are not in contradiction with experimentally observed out-of-plane or in-plane magnetization of striped phases in NiO and MnO ultrathin films. - Highlights: Black-Right-Pointing-Pointer Dipolar energy in collinear antiferromagnetic ultrathin films is calculated. Black-Right-Pointing-Pointer Numerical results are presented for distorted fcc [001] structures. Black-Right-Pointing-Pointer The lowest energy of a system depends on how the tetragonal distortion is achieved. Black-Right-Pointing-Pointer A striped phase with magnetization in the [112{sup Macron }] direction is the
Ground state energy of the modified Nambu-Goto string
Hadasz, L
1998-01-01
We calculate, using zeta function regularization method, semiclassical energy of the Nambu-Goto string supplemented with the boundary, Gauss-Bonnet term in the action and discuss the tachyonic ground state problem.
Arsenic in Ground Water of the United States - Direct Download
U.S. Geological Survey, Department of the Interior — This image shows national-scale patterns of naturally occurring arsenic in potable ground-water resources of the continental United States. The image was generated...
ON GROUND STATE SOLUTIONS FOR SUPERLINEAR DIRAC EQUATION
Institute of Scientific and Technical Information of China (English)
张建; 唐先华; 张文
2014-01-01
This article is concerned with the nonlinear Dirac equations Under suitable assumptions on the nonlinearity, we establish the existence of ground state solutions by the generalized Nehari manifold method developed recently by Szulkin and Weth.
Entanglement of two ground state neutral atoms using Rydberg blockade
DEFF Research Database (Denmark)
Miroshnychenko, Yevhen; Browaeys, Antoine; Evellin, Charles
2011-01-01
We report on our recent progress in trapping and manipulation of internal states of single neutral rubidium atoms in optical tweezers. We demonstrate the creation of an entangled state between two ground state atoms trapped in separate tweezers using the effect of Rydberg blockade. The quality of...
Borromean ground state of fermions in two dimensions
DEFF Research Database (Denmark)
G. Volosniev, A.; V. Fedorov, D.; S. Jensen, A.;
2014-01-01
-body threshold. They are the lowest in a possible sequence of so-called super-Efimov states. While the observation of the super-Efimov scaling could be very difficult, the borromean ground state should be observable in cold atomic gases and could be the basis for producing a quantum gas of three-body states...
Theory of ground state factorization in quantum cooperative systems.
Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio
2008-05-16
We introduce a general analytic approach to the study of factorization points and factorized ground states in quantum cooperative systems. The method allows us to determine rigorously the existence, location, and exact form of separable ground states in a large variety of, generally nonexactly solvable, spin models belonging to different universality classes. The theory applies to translationally invariant systems, irrespective of spatial dimensionality, and for spin-spin interactions of arbitrary range.
Quasiparticle Random Phase Approximation with an optimal Ground State
Simkovic, F; Raduta, A A
2001-01-01
A new Quasiparticle Random Phase Approximation approach is presented. The corresponding ground state is variationally determined and exhibits a minimum energy. New solutions for the ground state, some with spontaneously broken symmetry, of a solvable Hamiltonian are found. A non-iterative procedure to solve the non-linear QRPA equations is used and thus all possible solutions are found. These are compared with the exact results as well as with the solutions provided by other approaches.
Potential Energy Surfaces of Nitrogen Dioxide for the Ground State
Institute of Scientific and Technical Information of China (English)
SHAO Ju-Xiang; ZHU Zheng-He; CHENG Xin-Lu; YANG Xiang-Dong
2007-01-01
The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie-Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2(C2v, X2A1), such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N-O (R1), in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and D8h symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio (CBS-Q) method.
Toward Triplet Ground State NaLi Molecules
Ebadi, Sepehr; Jamison, Alan; Rvachov, Timur; Jing, Li; Son, Hyungmok; Jiang, Yijun; Zwierlein, Martin; Ketterle, Wolfgang
2016-05-01
The NaLi molecule is expected to have a long lifetime in the triplet ground-state due to its fermionic nature, large rotational constant, and weak spin-orbit coupling. The triplet state has both electric and magnetic dipole moments, affording unique opportunities in quantum simulation and ultracold chemistry. We have mapped the excited state NaLi triplet potential by means of photoassociation spectroscopy. We report on this and our further progress toward the creation of the triplet ground-state molecules using STIRAP. NSF, ARO-MURI, Samsung, NSERC.
Steerable wheel structure for ground vehicles
Energy Technology Data Exchange (ETDEWEB)
Frye, N.V.
1988-09-27
This patent describes a ground vehicle having a fore-and-aft body including transversely spaced apart, right and left, fore-and-aft supports: steerable wheel structure comprising transverse axle means disposed between the supports and having right and left end portions respectively adjacent to the right and left supports, a wheel journaled on the axle means intermediate the supports on a transverse horizontal axis, right and left carriers respectively on the right and left supports, each including a fixed element mounted fixedly on the associated support and a movable member arranged for selective fore-and-aft movement relative to the support and relative to each other, right and left connecting means connecting the right and left movable members respectively to the right and left end portions of the axle means for effecting steering of the wheel as one carrier moves forward and the other moves simultaneously rearwardly, and vice versa, at least one of the members at each side of the body being constructed to accommodate fore-and-aft swinging of the axle means during steering of the wheel, and means for moving the movable members simultaneously, one forwardly and the other rearwardly.
Strong ground movement induced by mining activities and its effect on power transmission structures
Institute of Scientific and Technical Information of China (English)
DAI Kao-shan; CHEN Shen-en
2009-01-01
Surface mining activities may introduce damages to nearby infrastructure. Concerns are put forward by the power company about structural integrity of electric power transmission structures in areas where coal mining activities cause strong ground vibrations. Common practice in the power industry is to limit ground motion by specifying maximum Peak Particle Velocity. So far, there is a lack of industry-wide recognized guidelines on how ground vibration limits should be set for the transmission structures. In order to develop a defense strategy to protect power transmission lines against strong ground motions in mining areas, a systematic research work was conducted to establish strong ground vibration characteristics and to study impacts of ground excitations on transmission pole structures. Ground movements were recorded using geophones and wireless tri-axial sensing units. The process of generating ground motion response spectra via analyzing actual ground motion measurements is described in the paper. These spectra developed based on peak particle velocities were used as a basis for spectral analysis performed using validated Finite Element models to obtain structural displacements, reactions and stress states of the transmission pole structures in the mining sites. A quantitative ground motion limit was established by comparing structural responses with the corresponding design requirements.
Le Roy, Jennifer J; Korobkov, Ilia; Kim, Jee Eon; Schelter, Eric J; Murugesu, Muralee
2014-02-21
Magnet-like behaviour, in the form of slow relaxation of the magnetization, was observed for a monometallic cerium(III) sandwich complex. The use of trimethylsilyl substituted COT ligands (COT'') led to the formation of a staggered COT'' arrangement in the cerocene-type sandwich complex with a well-defined oxidation state of +3 for the Ce ion.
Quench of a symmetry-broken ground state
Giampaolo, S. M.; Zonzo, G.
2017-01-01
We analyze the problem of how different ground states associated with the same set of Hamiltonian parameters evolve after a sudden quench. To realize our analysis we define a quantitative approach to the local distinguishability between different ground states of a magnetically ordered phase in terms of the trace distance between the reduced density matrices obtained by projecting two ground states in the same subset. Before the quench, regardless of the particular choice of subset, any system in a magnetically ordered phase is characterized by ground states that are locally distinguishable. On the other hand, after the quench, the maximum distinguishability shows an exponential decay in time. Hence, in the limit of very long times, all the information about the particular initial ground state is lost even if the systems are integrable. We prove our claims in the framework of the magnetically ordered phases that characterize both the X Y and the N -cluster Ising models. The fact that we find similar behavior in models within different classes of symmetry makes us confident about the generality of our results.
Borromean ground state of fermions in two dimensions
Volosniev, A. G.; Fedorov, D. V.; Jensen, A. S.; Zinner, N. T.
2014-09-01
The study of quantum mechanical bound states is as old as quantum theory itself. Yet, it took many years to realize that three-body Borromean systems that are bound when any two-body subsystem is unbound are abundant in nature. Here we demonstrate the existence of Borromean systems of spin-polarized (spinless) identical fermions in two spatial dimensions. The ground state with zero orbital (planar) angular momentum exists in a Borromean window between critical two- and three-body strengths. The doubly degenerate first excited states of angular momentum one appears only very close to the two-body threshold. They are the lowest in a possible sequence of so-called super-Efimov states. While the observation of the super-Efimov scaling could be very difficult, the Borromean ground state should be observable in cold atomic gases and could be the basis for producing a quantum gas of three-body states in two dimensions.
Estimation of beryllium ground state energy by Monte Carlo simulation
Energy Technology Data Exchange (ETDEWEB)
Kabir, K. M. Ariful [Department of Physical Sciences, School of Engineering and Computer Science, Independent University, Bangladesh (IUB) Dhaka (Bangladesh); Halder, Amal [Department of Mathematics, University of Dhaka Dhaka (Bangladesh)
2015-05-15
Quantum Monte Carlo method represent a powerful and broadly applicable computational tool for finding very accurate solution of the stationary Schrödinger equation for atoms, molecules, solids and a variety of model systems. Using variational Monte Carlo method we have calculated the ground state energy of the Beryllium atom. Our calculation are based on using a modified four parameters trial wave function which leads to good result comparing with the few parameters trial wave functions presented before. Based on random Numbers we can generate a large sample of electron locations to estimate the ground state energy of Beryllium. Our calculation gives good estimation for the ground state energy of the Beryllium atom comparing with the corresponding exact data.
Analysis of ground state in random bipartite matching
Shi, Gui-Yuan; Liao, Hao; Zhang, Yi-Cheng
2015-01-01
In human society, a lot of social phenomena can be concluded into a mathematical problem called the bipartite matching, one of the most well known model is the marriage problem proposed by Gale and Shapley. In this article, we try to find out some intrinsic properties of the ground state of this model and thus gain more insights and ideas about the matching problem. We apply Kuhn-Munkres Algorithm to find out the numerical ground state solution of the system. The simulation result proves the previous theoretical analysis using replica method. In the result, we also find out the amount of blocking pairs which can be regarded as a representative of the system stability. Furthermore, we discover that the connectivity in the bipartite matching problem has a great impact on the stability of the ground state, and the system will become more unstable if there were more connections between men and women.
Directory of Open Access Journals (Sweden)
Alessandro Dani
2009-12-01
Full Text Available The institution of Dogana dei Paschi in the Republic of Siena among the second half of fourteenth century and the first half of fifteenth century, similar in various aspects to the ones of the State of the Church and the Kingdom of Sicily, determined a reduction of the pastures of local communities and an intensification of territorial control of the central power, meaningful if read in the context of long period of the slow modern State’s birth. Nevertheless it is necessary to notice that Dogana’s pasture implied the typical medieval conception of coexisting separeted ownerships, with more rights that insisted on the same good, and the conception of demanium influenced by feudal law. So we must not imagine the territories included in Dogana as full properties and exclusive domains of the State, but as situations in which the usual interlacement of coexistent real rights was complicated by the graft of a further type of dominion, connected with the eminent one that was up to the holder of superior jurisdiction. From the point of view of the juridical base, the Dogana seems to lean not so much on new hegemonic State’s powers, how much on “extensive application” of principles of feudal law: in fact they were the vassals to have on their territories a dominium directum and a dominium utile on natural resources surpluses to the needs of local population, resources that they could also grant in enjoyment to strangers.
Ground states of the SU(N) Heisenberg model.
Kawashima, Naoki; Tanabe, Yuta
2007-02-02
The SU(N) Heisenberg model with various single-row representations is investigated by quantum Monte Carlo simulations. While the zero-temperature phase boundary agrees qualitatively with the theoretical predictions based on the 1/N expansion, some unexpected features are also observed. For N> or =5 with the fundamental representation, for example, it is suggested that the ground states possess exact or approximate U(1) degeneracy. In addition, for the representation of Young tableau with more than one column, the ground state shows no valence-bond-solid order even at N greater than the threshold value.
Ground state properties of graphene in Hartree-Fock theory
Hainzl, Christian; Sparber, Christof
2012-01-01
We study the Hartree-Fock approximation of graphene in infinite volume, with instantaneous Coulomb interactions. First we construct its translation-invariant ground state and we recover the well-known fact that, due to the exchange term, the effective Fermi velocity is logarithmically divergent at zero momentum. In a second step we prove the existence of a ground state in the presence of local defects and we discuss some properties of the linear response to an external electric field. All our results are non perturbative.
Coherent Control of Ground State NaK Molecules
Yan, Zoe; Park, Jee Woo; Loh, Huanqian; Will, Sebastian; Zwierlein, Martin
2016-05-01
Ultracold dipolar molecules exhibit anisotropic, tunable, long-range interactions, making them attractive for the study of novel states of matter and quantum information processing. We demonstrate the creation and control of 23 Na40 K molecules in their rovibronic and hyperfine ground state. By applying microwaves, we drive coherent Rabi oscillations of spin-polarized molecules between the rotational ground state (J=0) and J=1. The control afforded by microwave manipulation allows us to pursue engineered dipolar interactions via microwave dressing. By driving a two-photon transition, we are also able to observe Ramsey fringes between different J=0 hyperfine states, with coherence times as long as 0.5s. The realization of long coherence times between different molecular states is crucial for applications in quantum information processing. NSF, AFOSR- MURI, Alfred P. Sloan Foundation, DARPA-OLE
Striped spin liquid crystal ground state instability of kagome antiferromagnets.
Clark, Bryan K; Kinder, Jesse M; Neuscamman, Eric; Chan, Garnet Kin-Lic; Lawler, Michael J
2013-11-01
The Dirac spin liquid ground state of the spin 1/2 Heisenberg kagome antiferromagnet has potential instabilities. This has been suggested as the reason why it does not emerge as the ground state in large-scale numerical calculations. However, previous attempts to observe these instabilities have failed. We report on the discovery of a projected BCS state with lower energy than the projected Dirac spin liquid state which provides new insight into the stability of the ground state of the kagome antiferromagnet. The new state has three remarkable features. First, it breaks spatial symmetry in an unusual way that may leave spinons deconfined along one direction. Second, it breaks the U(1) gauge symmetry down to Z(2). Third, it has the spatial symmetry of a previously proposed "monopole" suggesting that it is an instability of the Dirac spin liquid. The state described herein also shares a remarkable similarity to the distortion of the kagome lattice observed at low Zn concentrations in Zn-paratacamite and in recently grown single crystals of volborthite suggesting it may already be realized in these materials.
Asymptotics of Ground State Degeneracies in Quiver Quantum Mechanics
Cordova, Clay
2015-01-01
We study the growth of the ground state degeneracy in the Kronecker model of quiver quantum mechanics. This is the simplest quiver with two gauge groups and bifundamental matter fields, and appears universally in the context of BPS state counting in four-dimensional N=2 systems. For large ranks, the ground state degeneracy is exponential with slope a modular function that we are able to compute at integral values of its argument. We also observe that the exponential of the slope is an algebraic number and determine its associated algebraic equation explicitly in several examples. The speed of growth of the degeneracies, together with various physical features of the bound states, suggests a dual string interpretation.
Observation of Hyperfine Transitions in Trapped Ground-State Antihydrogen
Olin, Arthur
2015-01-01
This paper discusses the first observation of stimulated magnetic resonance transitions between the hyperfine levels of trapped ground state atomic antihydrogen, confirming its presence in the ALPHA apparatus. Our observations show that these transitions are consistent with the values in hydrogen to within 4~parts~in~$10^3$. Simulations of the trapped antiatoms in a microwave field are consistent with our measurements.
Advantages of Unfair Quantum Ground-State Sampling.
Zhang, Brian Hu; Wagenbreth, Gene; Martin-Mayor, Victor; Hen, Itay
2017-04-21
The debate around the potential superiority of quantum annealers over their classical counterparts has been ongoing since the inception of the field. Recent technological breakthroughs, which have led to the manufacture of experimental prototypes of quantum annealing optimizers with sizes approaching the practical regime, have reignited this discussion. However, the demonstration of quantum annealing speedups remains to this day an elusive albeit coveted goal. We examine the power of quantum annealers to provide a different type of quantum enhancement of practical relevance, namely, their ability to serve as useful samplers from the ground-state manifolds of combinatorial optimization problems. We study, both numerically by simulating stoquastic and non-stoquastic quantum annealing processes, and experimentally, using a prototypical quantum annealing processor, the ability of quantum annealers to sample the ground-states of spin glasses differently than thermal samplers. We demonstrate that (i) quantum annealers sample the ground-state manifolds of spin glasses very differently than thermal optimizers (ii) the nature of the quantum fluctuations driving the annealing process has a decisive effect on the final distribution, and (iii) the experimental quantum annealer samples ground-state manifolds significantly differently than thermal and ideal quantum annealers. We illustrate how quantum annealers may serve as powerful tools when complementing standard sampling algorithms.
On the Ground State Wave Function of Matrix Theory
Lin, Ying-Hsuan
2014-01-01
We propose an explicit construction of the leading terms in the asymptotic expansion of the ground state wave function of BFSS SU(N) matrix quantum mechanics. Our proposal is consistent with the expected factorization property in various limits of the Coulomb branch, and involves a different scaling behavior from previous suggestions. We comment on some possible physical implications.
On the ground state wave function of matrix theory
Lin, Ying-Hsuan; Yin, Xi
2015-11-01
We propose an explicit construction of the leading terms in the asymptotic expansion of the ground state wave function of BFSS SU( N ) matrix quantum mechanics. Our proposal is consistent with the expected factorization property in various limits of the Coulomb branch, and involves a different scaling behavior from previous suggestions. We comment on some possible physical implications.
^{66}Ga ground state β spectrum
DEFF Research Database (Denmark)
Severin, Gregory; Knutson, L. D.; Voytas, P. A.;
2014-01-01
The ground state branch of the β decay of 66Ga is an allowed Fermi (0+ → 0+) transition with a relatively high f t value. The large f t and the isospin-forbidden nature of the transition indicates that the shape of the β spectrum of this branch may be sensitive to higher order contributions...
Magnetic excitons in singlet-ground-state ferromagnets
DEFF Research Database (Denmark)
Birgeneau, R.J.; Als-Nielsen, Jens Aage; Bucher, E.
1971-01-01
The authors report measurements of the dispersion of singlet-triplet magnetic excitons as a function of temperature in the singlet-ground-state ferromagnets fcc Pr and Pr3Tl. Well-defined excitons are observed in both the ferromagnetic and paramagnetic regions, but with energies which are nearly...
Structure and rotations of the Hoyle state
Epelbaum, Evgeny; Lähde, Timo; Lee, Dean; Meißner, Ulf-G
2012-01-01
The Hoyle state is one of the most interesting and important challenges in nuclear physics. This excited state of the 12C nucleus plays a key role in the fusion of three alpha particles to form carbon in red giant stars. In this letter we present ab initio lattice calculations which unravel the structure of this state and find evidence for a low-lying spin-2 rotational excitation. For the structure of the 12C ground state and first spin-2 state, we find a compact triangular configuration of alpha clusters. For the Hoyle state and second spin-2 state, we find a bent-arm or obtuse triangular configuration of alpha clusters. We calculate electromagnetic transition rates among the various low-lying states.
Exact many-electron ground states on the diamond Hubbard chain
Gulacsi, Zsolt; Kampf, Arno; Vollhardt, Dieter
2008-03-01
Exact ground states of interacting electrons on the diamond Hubbard chain in a magnetic field are constructed which exhibit a wide range of properties such as flat-band ferromagnetism, correlation induced metallic, half-metallic, or insulating behavior [1]. The properties of these ground states can be tuned by changing the magnetic flux, local potentials, or electron density.The results show that the studied simple one-dimensional structure displays remarkably complex physical properties. The virtue of tuning different ground states through external parameters points to new possibilities for the design of electronic devices which can switch between insulating or conducting and nonmagnetic or (fully or partially spin polarized) ferromagnetic states, open new routes for the design of spin-valve devices and gate induced ferromagnetism. [1] Z. Gulacsi, A. Kampf, D. Vollhardt, Phys. Rev. Lett. 99, 026404(2007).
Earthquake Ground Motion Measures for Seismic Response Evaluation of Structures
Energy Technology Data Exchange (ETDEWEB)
Cho, In-Kil; Ahn, Seong-Moon; Choun, Young-Sun; Seo, Jeong-Moon
2007-03-15
This study used the assessment results of failure criteria - base shear, story drift, top acceleration and top displacement - for a PSC containment building subjected to 30 sets of near-fault ground motions to evaluate the earthquake ground motion intensity measures. Seven intensity measures, peak ground acceleration(PGA), peak ground velocity(PGV), spectral acceleration(Sa), velocity(Sv), spectrum intensity for acceleration(SIa), velocity(SIv) and displacement(SId), were used to represent alternative ground motion. The regression analyses of the failure criteria for a PSC containment building were carried out to evaluate a proper intensity measure by using two regression models and seven ground motion parameters. The regression analysis results demonstrate the correlation coefficients of the failure criteria in terms of the candidate IM. From the results, spectral acceleration(Sa) is estimated as the best parameter for a evaluation of the structural safety for a seismic PSA.
Mixed configuration ground state in iron(II) phthalocyanine
Energy Technology Data Exchange (ETDEWEB)
Fernandez-Rodriguez, Javier; Toby, Brian; van Veenendaal, Michel
2015-06-23
We calculate the angular dependence of the x-ray linear and circular dichroism at the L2,3 edges of α-Fe(II) Phthalocyanine (FePc) thin films using a ligand-field model with full configuration interaction. We find the best agreement with the experimental spectra for a mixed ground state of 3E (a2 e3b1 ) and 3B (a1 e4b1 ) g 1g g 2g 2g 1g g 2g with the two configurations coupled by the spin-orbit interaction. The 3Eg(b) and 3B2g states have easy-axis and easy-plane anisotropies, respectively. Our model accounts for an easy-plane magnetic anisotropy and the measured magnitudes of the in-plane orbital and spin moments. The proximity in energy of the two configurations allows a switching of the magnetic anisotropy from easy plane to easy axis with a small change in the crystal field, as recently observed for FePc adsorbed on an oxidized Cu surface. We also discuss the possibility of a quintet ground state (5A1g is 250 meV above the ground state) with planar anisotropy by manipulation of the Fe-C bond length by depositing the complex on a substrate that is subjected to a mechanical strain.
Mihaila, Bogdan; Heisenberg, Jochen
2000-04-01
We continue the investigations of ground state properties of closed-shell nuclei using the Argonne v18 realistic NN potential, together with the Urbana IX three-nucleon interaction. The ground state wave function is used to calculate the charge form factor and charge density. Starting with the ground state wave function of the closed-shell nucleus, we use the equation of motion technique to calculate the ground state and excited states of a neighboring nucleus. We then generate the corresponding magnetic form factor. We correct for distortions due to the interaction between the electron probe and the nuclear Coulomb field using the DWBA picture. We compare our results with the available experimental data. Even though our presentation will focus mainly on the ^16O and ^15N nuclei, results for other nuclei in the p and s-d shell will also be presented.
Simulation of the hydrogen ground state in stochastic electrodynamics
Nieuwenhuizen, Theo M.; Liska, Matthew T. P.
2015-10-01
Stochastic electrodynamics is a classical theory which assumes that the physical vacuum consists of classical stochastic fields with average energy \\frac{1}{2}{{\\hslash }}ω in each mode, i.e., the zero-point Planck spectrum. While this classical theory explains many quantum phenomena related to harmonic oscillator problems, hard results on nonlinear systems are still lacking. In this work the hydrogen ground state is studied by numerically solving the Abraham-Lorentz equation in the dipole approximation. First the stochastic Gaussian field is represented by a sum over Gaussian frequency components, next the dynamics is solved numerically using OpenCL. The approach improves on work by Cole and Zou 2003 by treating the full 3d problem and reaching longer simulation times. The results are compared with a conjecture for the ground state phase space density. Though short time results suggest a trend towards confirmation, in all attempted modellings the atom ionises at longer times.
Ground-State Phase Diagram of S = 1 Diamond Chains
Hida, Kazuo; Takano, Ken'ichi
2017-03-01
We investigate the ground-state phase diagram of a spin-1 diamond chain. Owing to a series of conservation laws, any eigenstate of this system can be expressed using the eigenstates of finite odd-length chains or infinite chains with spins 1 and 2. The ground state undergoes quantum phase transitions with varying λ, a parameter that controls frustration. Exact upper and lower bounds for the phase boundaries between these phases are obtained. The phase boundaries are determined numerically in the region not explored in a previous work [Takano et al., https://doi.org/10.1088/0953-8984/8/35/009" xlink:type="simple">J. Phys.: Condens. Matter 8, 6405 (1996)].
Cluster expansion for ground states of local Hamiltonians
Bastianello, Alvise; Sotiriadis, Spyros
2016-08-01
A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.
Ground-state rotational constants of 12CH 3D
Chackerian, C.; Guelachvili, G.
1980-12-01
An analysis of ground-state combination differences in the ν2( A1) fundamental band of 12CH 3D ( ν0 = 2200.03896 cm -1) has been made to yield values for the rotational constants B0, D0J, D0JK, H0JJJ, H0JJK, H0JKK, LJJJJ, L0JJJK, and order of magnitude values for L0JJKK and L0JKKK. These constants should be useful in assisting radio searches for this molecule in astrophysical sources. In addition, splittings of A1A2 levels ( J ≥ 17, K = 3) have been measured in both the ground and excited vibrational states of this band.
Non-uniform ground state for the Bose gas
2000-01-01
We study the ground state, sum a_X |X>, of N hard-core bosons on a finite lattice in configuration space, X={x_1,...,x_N}. All a_X being positive, the ratios a_X / sum a_Y can be interpreted as probabilities P_a (X). Let E denote the energy of the ground state and B_X the number of nearest-neighbor particle-hole pairs in the configuration X. We prove the concentration of P_a to X's with B_X in a sqrt(|E|)-neighborhood of |E|, show that the average of a_X over configurations with B_X=n increas...
Cluster expansion for ground states of local Hamiltonians
Directory of Open Access Journals (Sweden)
Alvise Bastianello
2016-08-01
Full Text Available A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.
EIT ground-state cooling of long ion strings
Lechner, R; Hempel, C; Jurcevic, P; Lanyon, B P; Monz, T; Brownnutt, M; Blatt, R; Roos, C F
2016-01-01
Electromagnetically-induced-transparency (EIT) cooling is a ground-state cooling technique for trapped particles. EIT offers a broader cooling range in frequency space compared to more established methods. In this work, we experimentally investigate EIT cooling in strings of trapped atomic ions. In strings of up to 18 ions, we demonstrate simultaneous ground state cooling of all radial modes in under 1 ms. This is a particularly important capability in view of emerging quantum simulation experiments with large numbers of trapped ions. Our analysis of the EIT cooling dynamics is based on a novel technique enabling single-shot measurements of phonon numbers, by rapid adiabatic passage on a vibrational sideband of a narrow transition.
Cluster expansion for ground states of local Hamiltonians
Energy Technology Data Exchange (ETDEWEB)
Bastianello, Alvise, E-mail: abastia@sissa.it [SISSA, via Bonomea 265, 34136 Trieste (Italy); INFN, Sezione di Trieste (Italy); Sotiriadis, Spyros [SISSA, via Bonomea 265, 34136 Trieste (Italy); INFN, Sezione di Trieste (Italy); Institut de Mathématiques de Marseille (I2M), Aix Marseille Université, CNRS, Centrale Marseille, UMR 7373, 39, rue F. Joliot Curie, 13453, Marseille (France); University of Roma Tre, Department of Mathematics and Physics, L.go S.L. Murialdo 1, 00146 Roma (Italy)
2016-08-15
A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.
Terahertz spectroscopy of ground state HD18O
Yu, Shanshan; Pearson, John C.; Drouin, Brian J.; Miller, Charles E.; Kobayashi, Kaori; Matsushima, Fusakazu
2016-10-01
Terahertz absorption spectroscopy was employed to measure the ground state pure rotational transitions of the water isotopologue HD18O . A total of 105 pure rotational transitions were observed in the 0.5-5.0 THz region with ∼ 100 kHz accuracy for the first time. The observed positions were fit to experimental accuracy using the Euler series expansion of the asymmetric-top Hamiltonian together with the literature Microwave, Far-IR and IR data in the ground state and ν2 . The new measurements and predictions reported here support the analysis of astronomical observations by high-resolution spectroscopic telescopes such as SOFIA and ALMA where laboratory rest frequencies with uncertainties of 1 MHz or less are required for proper analysis of velocity resolved astrophysical data.
Ground state solutions for non-local fractional Schrodinger equations
Directory of Open Access Journals (Sweden)
Yang Pu
2015-08-01
Full Text Available In this article, we study a time-independent fractional Schrodinger equation with non-local (regional diffusion $$ (-\\Delta^{\\alpha}_{\\rho}u + V(xu = f(x,u \\quad \\text{in }\\mathbb{R}^{N}, $$ where $\\alpha \\in (0,1$, $N > 2\\alpha$. We establish the existence of a non-negative ground state solution by variational methods.
0{sup +} ground state dominance in many-body systems
Energy Technology Data Exchange (ETDEWEB)
Zhao, Yu-Min [Southeast Univ., Dept. of Physics, Nanjing (China); Arima, Akito [The House of Councilors, Tokyo (Japan); Yoshinaga, Naotaka [Saitama Univ., Physics Dept., Saitama (Japan)
2002-12-01
We propose a simple approach to predict the angular momentum I ground states (Ig.s.) probabilities of many-body systems without diagonalization of the hamiltonian using random interactions. It is suggested that the 0g.s. dominance in boson systems and even valence nucleon systems is not given by the model space as previously assumed, but by specific two-body interactions. (author)
Detecting topological order in a ground state wave function
2005-01-01
A large class of topological orders can be understood and classified using the string-net condensation picture. These topological orders can be characterized by a set of data (N, d_i, F^{ijk}_{lmn}, \\delta_{ijk}). We describe a way to detect this kind of topological order using only the ground state wave function. The method involves computing a quantity called the ``topological entropy'' which directly measures the quantum dimension D = \\sum_i d^2_i.
Reduced M(atrix) theory models: ground state solutions
López, J L
2015-01-01
We propose a method to find exact ground state solutions to reduced models of the SU($N$) invariant matrix model arising from the quantization of the 11-dimensional supermembrane action in the light-cone gauge. We illustrate the method by applying it to lower dimensional toy models and for the SU(2) group. This approach could, in principle, be used to find ground state solutions to the complete 9-dimensional model and for any SU($N$) group. The Hamiltonian, the supercharges and the constraints related to the SU($2$) symmetry are built from operators that generate a multicomponent spinorial wave function. The procedure is based on representing the fermionic degrees of freedom by means of Dirac-like gamma matrices, as was already done in the first proposal of supersymmetric (SUSY) quantum cosmology. We exhibit a relation between these finite $N$ matrix theory ground state solutions and SUSY quantum cosmology wave functions giving a possible physical significance of the theory even for finite $N$.
Alternative ground states enable pathway switching in biological electron transfer
Abriata, Luciano A.; Álvarez-Paggi, Damián; Ledesma, Gabriela N.; Blackburn, Ninian J.; Vila, Alejandro J.; Murgida, Daniel H.
2012-01-01
Electron transfer is the simplest chemical reaction and constitutes the basis of a large variety of biological processes, such as photosynthesis and cellular respiration. Nature has evolved specific proteins and cofactors for these functions. The mechanisms optimizing biological electron transfer have been matter of intense debate, such as the role of the protein milieu between donor and acceptor sites. Here we propose a mechanism regulating long-range electron transfer in proteins. Specifically, we report a spectroscopic, electrochemical, and theoretical study on WT and single-mutant CuA redox centers from Thermus thermophilus, which shows that thermal fluctuations may populate two alternative ground-state electronic wave functions optimized for electron entry and exit, respectively, through two different and nearly perpendicular pathways. These findings suggest a unique role for alternative or “invisible” electronic ground states in directional electron transfer. Moreover, it is shown that this energy gap and, therefore, the equilibrium between ground states can be fine-tuned by minor perturbations, suggesting alternative ways through which protein–protein interactions and membrane potential may optimize and regulate electron–proton energy transduction. PMID:23054836
Nuclear ground-state masses and deformations: FRDM(2012)
Moller, P; Ichikawa, T; Sagawa, H
2015-01-01
We tabulate the atomic mass excesses and binding energies, ground-state shell-plus-pairing corrections, ground-state microscopic corrections, and nuclear ground-state deformations of 9318 nuclei ranging from $^{16}$O to $A=339$. The calculations are based on the finite-range droplet macroscopic model and the folded-Yukawa single-particle microscopic model. Relative to our FRDM(1992) mass table in {\\sc Atomic Data and Nuclear Data Tables} [{\\bf 59} 185 (1995)], the results are obtained in the same model, but with considerably improved treatment of deformation and fewer of the approximations that were necessary earlier, due to limitations in computer power. The more accurate execution of the model and the more extensive and more accurate experimental mass data base now available allows us to determine one additional macroscopic-model parameter, the density-symmetry coefficient $L$, which was not varied in the previous calculation, but set to zero. Because we now realize that the FRDM is inaccurate for some high...
Ground vibration tests of a helicopter structure using OMA techniques
Ameri, N.; Grappasonni, C.; Coppotelli, G.; Ewins, D. J.
2013-02-01
This paper is focused on an assessment of the state-of-the-art of operational modal analysis (OMA) methodologies in estimating modal parameters from output responses on helicopter structures. For this purpose, a ground vibration test was performed on a real helicopter airframe. In the following stages, several OMA techniques were applied to the measured data and compared with the results from typical input-output approach. The results presented are part of a more general research activity carried out in the Group of Aeronautical Research and Technology in Europe (GARTEUR) Action Group 19, helicopter technical activity, whose overall objective is the improvement of the structural dynamic finite element models using in-flight test data. The structure considered is a medium-size helicopter, a time-expired Lynx Mk7 (XZ649) airframe. In order to have a comprehensive analysis, the behaviour of both frequency- and time-domain-based OMA techniques are considered for the modal parameter estimates. An accuracy index and the reliability of the OMA methods with respect to the standard EMA procedures, together with the evaluation of the influence of the experimental setup on the estimate of the modal parameters, will be presented in the paper.
Coupled cluster calculations of ground and excited states of nuclei
Kowalski, K L; Hjorth-Jensen, M; Papenbrock, T; Piecuch, P
2004-01-01
The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16 nuclei. A comparison of coupled cluster results with the results of the exact diagonalization of the Hamiltonian in the same model space shows that the quantum chemistry inspired coupled cluster approximations provide an excellent description of ground and excited states of nuclei. The bulk of the correlation effects is obtained at the coupled cluster singles and doubles level. Triples, treated noniteratively, provide the virtually exact description.
Ground-state phase diagram of the Kondo lattice model on triangular-to-kagome lattices
Akagi, Yutaka; Motome, Yukitoshi
2012-01-01
We investigate the ground-state phase diagram of the Kondo lattice model with classical localized spins on triangular-to-kagome lattices by using a variational calculation. We identify the parameter regions where a four-sublattice noncoplanar order is stable with a finite spin scalar chirality while changing the lattice structure from triangular to kagome continuously. Although the noncoplanar spin states appear in a wide range of parameters, the spin configurations on the kagome network beco...
Ground states of fermionic lattice Hamiltonians with permutation symmetry
Kraus, Christina V.; Lewenstein, Maciej; Cirac, J. Ignacio
2013-08-01
We study the ground states of lattice Hamiltonians that are invariant under permutations, in the limit where the number of lattice sites N→∞. For spin systems, these are product states, a fact that follows directly from the quantum de Finetti theorem. For fermionic systems, however, the problem is very different, since mode operators acting on different sites do not commute, but anticommute. We construct a family of fermionic states, F, from which such ground states can be easily computed. They are characterized by few parameters whose number only depends on M, the number of modes per lattice site. We also give an explicit construction for M=1,2. In the first case, F is contained in the set of Gaussian states, whereas in the second it is not. Inspired by that construction, we build a set of fermionic variational wave functions, and apply it to the Fermi-Hubbard model in two spatial dimensions, obtaining results that go beyond the generalized Hartree-Fock theory.
Ground state energies from converging and diverging power series expansions
Lisowski, C.; Norris, S.; Pelphrey, R.; Stefanovich, E.; Su, Q.; Grobe, R.
2016-10-01
It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh-Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the ground state's spatial extension is comparable to L. Once the binding strength is so strong that the ground state's extension is less than L, the power expansion becomes divergent, consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.
Structure and form of grounding lines of modern ice sheets
Tinto, K. J.; Bell, R. E.; Cochran, J. R.; Boghosian, A.; Porter, D. F.
2015-12-01
The form of the bed at the grounding line of a glacier and the character of the underlying rock can be critical to the stability of the glacier. Aerogravity measurements offer a unique insight in to the character of the grounding line environment. By combining depth measurements from further onshore radar and geological information from magnetic surveys, gravity-based models can reveal both the depth and slope of the bed at the grounding line. Where bed elevation is known at the grounding line, gravity models can show the density structure of the underlying rock. Operation IceBridge has flown coincident radar, lidar, photography, gravity and magnetic airborne surveys along fjords and over ice shelves in both Greenland and Antarctica. Aerogravity measurements have been used extensively to model the bathymetry of the sea floor in front of the grounding line, and to identify the depth of the grounding line in areas where radar measurements have proven challenging. These models have also been used to reveal the range of conditions at present day grounding lines, as well as those experienced in the past and predicted for future grounding line positions. In some regions, we have identified low-density sediment accumulations, at both present day grounding lines and within fjords, that we interpret to be terminal moraines deposited by the glacier itself during hiatuses in retreat. In other regions, we find that the present day grounding line is stalled on a ridge of high-density rock. Ridges such as these remain in the same position through many cycles of advance and retreat of the glacier. Our synthesis of gravity data from a wide range of glacial environments can be used to identify likely drivers of change at the grounding line, whether this is the depth, the slope, or the geological character of the glacier bed.
He, Jia; Xu, You-Lin; Zhan, Sheng; Huang, Qin
2017-03-01
When health monitoring system and vibration control system both are required for a building structure, it will be beneficial and cost-effective to integrate these two systems together for creating a smart building structure. Recently, on the basis of extended Kalman filter (EKF), a time-domain integrated approach was proposed for the identification of structural parameters of the controlled buildings with unknown ground excitations. The identified physical parameters and structural state vectors were then utilized to determine the control force for vibration suppression. In this paper, the possibility of establishing such a smart building structure with the function of simultaneous damage detection and vibration suppression was explored experimentally. A five-story shear building structure equipped with three magneto-rheological (MR) dampers was built. Four additional columns were added to the building model, and several damage scenarios were then simulated by symmetrically cutting off these columns in certain stories. Two sets of earthquakes, i.e. Kobe earthquake and Northridge earthquake, were considered as seismic input and assumed to be unknown during the tests. The structural parameters and the unknown ground excitations were identified during the tests by using the proposed identification method with the measured control forces. Based on the identified structural parameters and system states, a switching control law was employed to adjust the current applied to the MR dampers for the purpose of vibration attenuation. The experimental results show that the presented approach is capable of satisfactorily identifying structural damages and unknown excitations on one hand and significantly mitigating the structural vibration on the other hand.
Continuous Vibrational Cooling of Ground State Rb2
Tallant, Jonathan; Marcassa, Luis
2014-05-01
The process of photoassociation generally results in a distribution of vibrational levels in the electronic ground state that is energetically close to the dissociation limit. Several schemes have appeared that aim to transfer the population from the higher vibrational levels to lower ones, especially the ground vibrational state. We demonstrate continuous production of vibrationally cooled Rb2 using optical pumping. The vibrationally cooled molecules are produced in three steps. First, we use a dedicated photoassociation laser to produce molecules in high vibrational levels of the X1Σg+ state. Second, a broadband fiber laser at 1071 nm is used to transfer the molecules to lower vibrational levels via optical pumping through the A1Σu+ state. This process transfers the molecules from vibrational levels around ν ~= 113 to a distribution of levels where ν superluminescent diode near 685 nm that has its frequency spectrum shaped. The resulting vibrational distributions are probed using resonance-enhanced multiphoton ionization with a pulsed dye laser near 670 nm. The results are presented and compared with theoretical simulations. This work was supported by Fapesp and INCT-IQ.
Institute of Scientific and Technical Information of China (English)
金锐; 高翔; 曾德灵; 顾春; 岳现房; 李家明
2016-01-01
) Furthermore, with Dirac-Slater method we can ob-tain the localized self-consistent potential, thereby we can study the orbital competition rules for different atoms. Using the three of our designed atomic orbital competition graphs, all of our calculated ground configurations for over 7000 ionized atoms are conveniently expressed. We systematically summarize the rules of orbital competitions for different elements in different periods. We elucidate the mechanism of orbital competition (i.e., orbital collapsing) with the help of self-consistent atomic potential of ionized atoms. Also we compare the orbital competition rules for different periods of transition elements, the rare-earth and transuranium elements with the variation of the self-consistent filed for different periods. On this basis, we summarize the relationship between the orbital competitions and some bulk properties forsome elements, such as the superconductivity, the optical properties, the mechanical strength, and the chemistry activ-ities. We find that there exist some “abnormal” orbital competitions for some lowly ionized and neutral atoms which may lead to the unique bulk properties for the element. With the ground state electronic structures of ionized atoms, we can construct the basis of accurate quasi-complete configuration interaction (CI) calculations, and further accurately calculate the physical quantities like the energy levels, transition rates, collision cross section, etc. Therefore we can meet the requirements of scientific researches such as the analysis of high-power free-electron laser experiments and the accurate measurement of the mass of nuclei.%离化态原子广泛存在于等离子体物质中，其相关性质是天体物理、受控核聚变等前沿科学研究领域的重要基础。基于独立电子近似，本文系统研究了扩展周期表元素(26 Z 6119)所有中性和离化态原子的基态电子结构。基于设计的原子轨道竞争图，系统总结了各周期
Ground and Excited States Of OH(-)(H2O)n Clusters.
Zanuttini, David; Gervais, Benoit
2015-07-23
We present an ab initio study of OH(-)(H2O)n (n = 1-7) clusters in their lowest three singlet and two triplet electronic states, calculated with the RASPT2 method. Minimum energy structures were obtained by geometry optimization for both (a) the 1(1)Σ(+) ground state and (b) the 1(3)Π excited state. From these structures, vertical detachment energies (VDEs), transition energies, and atomic charges were calculated. (a) We found that ground-state geometries present the hydroxide at the surface, accepting three and four H bonds from water. The excess charge is strongly stabilized by water up to a VDE of 6.7 eV for n = 7. Bound singlet excited states for ground-state geometries exist for n ≥ 3, and their VDE increases up to 1 eV for n = 7. (b) The 1(3)Π state equilibrium geometries completely differ from the ground-state geometries. They are characterized by the hydroxide acting as a single H bond donor to a water molecule, which then donates a H-bond to two others, forming a "tree" pattern. All minimum energy structures present this "tree" pattern and a constant total number of 2n - 2 H bonds, or equivalently 3 dangling hydrogens. The excess charge stabilizes from n = 2 and goes mainly at the surface, on the dangling hydrogens of water. An almost neutral OH radical is then formed. Resulting structural resemblances with the neutral system make the VDEs of the first excited states weakly geometry dependent but size sensitive because of additive polarization effects. In contrast, the 1(1)Σ(+) state at the 1(3)Π geometries is strongly sensitive to structural patterns. We bring out existing correlations between these patterns and the corresponding 1(1)Σ(+) state energy increase, which leads to couplings with excited states and possibly to an inversion of the state energy order. From these assessments, we propose a scenario for recombination of aqueous hydroxide following excitation in a charge-transfer-to-solvent state.
Estimating the ground-state probability of a quantum simulation with product-state measurements
Directory of Open Access Journals (Sweden)
Bryce eYoshimura
2015-10-01
Full Text Available .One of the goals in quantum simulation is to adiabatically generate the ground state of a complicated Hamiltonian by starting with the ground state of a simple Hamiltonian and slowly evolving the system to the complicated one. If the evolution is adiabatic and the initial and final ground states are connected due to having the same symmetry, then the simulation will be successful. But in most experiments, adiabatic simulation is not possible because it would take too long, and the system has some level of diabatic excitation. In this work, we quantify the extent of the diabatic excitation even if we do not know {it a priori} what the complicated ground state is. Since many quantum simulator platforms, like trapped ions, can measure the probabilities to be in a product state, we describe techniques that can employ these simple measurements to estimate the probability of being in the ground state of the system after the diabatic evolution. These techniques do not require one to know any properties about the Hamiltonian itself, nor to calculate its eigenstate properties. All the information is derived by analyzing the product-state measurements as functions of time.
Structural Analysis of Grounding Damages on MS DEXTRA
DEFF Research Database (Denmark)
Pedersen, Preben Terndrup; Simonsen, Bo Cerup; Zhang, Shengming
Sub-task 1.2 of DEXTREMEL deals with development of models for external ship collision and grounding dynamics and for internal ship structure dynamics. In order to get a better overview of the work performed in this task it has been decided to write two reports on the work. One dealing...... with internal and external collision dynamics and the present report which deals with structural analysis of grounding events.The first part of the present report is devoted to an energy balance for raking damage situations.Then follows a numerical study of the forces associated with cutting and crushing...... of the bottom of MS DEXTRA and other RoRo vessels.Key words: ship grounding, inner mechanics, structural damage, absorbed energy, bottom damage distribution, and Minorsky method....
Ground and Low-Lying Collective States of Rotating Three-Boson System
Imran, Mohd.; Ahsan, M. A. H.
2016-04-01
The ground and low-lying collective states of a rotating system of N = 3 bosons harmonically confined in quasi-two-dimension and interacting via repulsive finite-range Gaussian potential is studied in weakly to moderately interacting regime. The N-body Hamiltonian matrix is diagonalized in subspaces of quantized total angular momenta 0 ≥ L ≥ 4N to obtain the ground and low-lying eigenstates. Our numerical results show that breathing modes with N-body eigenenergy spacing of 2ħω⊥, known to exist in strictly 2D system with zero-range (δ-function) interaction potential, may as well exist in quasi-2D system with finite-range Gaussian interaction potential. To gain an insight into the many-body states, the von Neumann entropy is calculated as a measure of quantum correlation and the conditional probability distribution is analyzed for the internal structure of the eigenstates. In the rapidly rotating regime the ground state in angular momentum subspaces L = (q/2)N (N - 1) with q = 2, 4 is found to exhibit the anticorrelation structure suggesting that it may variationally be described by a Bose-Laughlin like state. We further observe that the first breathing mode exhibits features similar to the Bose-Laughlin state in having eigenenergy, von Neumann entropy and internal structure independent of interaction for the three-boson system considered here. On the contrary, for eigenstates lying between the Bose-Laughlin like ground state and the first breathing mode, values of eigenenergy, von Neumann entropy and internal structure are found to vary with interaction.
Development of Hybrid Product Breakdown Structure for NASA Ground Systems
Monaghan, Mark W.; Henry, Robert J.
2013-01-01
The Product Breakdown Structure is traditionally a method of identification of the products of a project in a tree structure. It is a tool used to assess, plan, document, and display the equipment requirements for a project. It is part of a product based planning technique, and attempts to break down all components of a project in as much detail as possible, so that nothing is overlooked. The PBS for ground systems at the Kennedy Space Center is being developed to encompass the traditional requirements including the alignment of facility, systems, and components to the organizational hierarchy. The Ground Operations Product Breakdown Structure is a hybrid in nature in that some aspects of a work breakdown structure will be incorporated and merged with the Architecture Concept of Operations, Master Subsystem List, customer interface, and assigned management responsibility. The Ground Operations Product Breakdown Structure needs to be able to identify the flexibility of support differing customers (internal and external) usage of ground support equipment within the Kennedy Space Center launch and processing complex. The development of the Product Breakdown Structure is an iterative activity Initially documenting the organization hierarchy structure and relationships. The Product Breakdown Structure identifies the linkage between the customer program requirements, allocation of system resources, development of design goals, and identification logistics products. As the Product Breakdown Structure progresses the incorporation of the results of requirement planning for the customer occurs identifying facility needs and systems. The mature Product Breakdown Structure is baselined with a hierarchical drawing, the Product Breakdown Structure database, and an associated document identifying the verification of the data through the life cycle of the program/product line. This paper will document, demonstrate, and identify key aspects of the life cycle of a Hybrid Product
Ultracold Heteronuclear Mixture of Ground and Excited State Atoms
Khramov, Alexander; Dowd, William; Roy, Richard; Makrides, Constantinos; Petrov, Alexander; Kotochigova, Svetlana; Gupta, Subhadeep
2014-01-01
We report on the realization of an ultracold mixture of lithium atoms in the ground state and ytterbium atoms in the excited metastable 3P2 state. Such a mixture can support broad magnetic Feshbach resonances which may be utilized for the production of ultracold molecules with an electronic spin degree of freedom, as well as novel Efimov trimers. We investigate the interaction properties of the mixture in the presence of an external magnetic field and find an upper limit for the background interspecies two-body inelastic decay coefficient of K'2 < 3e-12 cm^3/s for the 3P2 m_J=-1 substate. We calculate the dynamic polarizabilities of the Yb 3P2 magnetic substates for a range of wavelengths, and find good agreement with our measurements at 1064nm. Our calculations also allow the identification of magic frequencies where Yb ground and metastable states are identically trapped and the determination of the interspecies van der Waals coefficients.
Spatial competition of the ground states in 1111 iron pnictides
Lang, G.; Veyrat, L.; Gräfe, U.; Hammerath, F.; Paar, D.; Behr, G.; Wurmehl, S.; Grafe, H.-J.
2016-07-01
Using nuclear quadrupole resonance, the phase diagram of 1111 R FeAsO1 -xFx (R =La , Ce, Sm) iron pnictides is constructed as a function of the local charge distribution in the paramagnetic state, which features low-doping-like (LD-like) and high-doping-like (HD-like) regions. Compounds based on magnetic rare earths (Ce, Sm) display a unified behavior, and comparison with La-based compounds reveals the detrimental role of static iron 3 d magnetism on superconductivity, as well as a qualitatively different evolution of the latter at high doping. It is found that the LD-like regions fully account for the orthorhombicity of the system, and are thus the origin of any static iron magnetism. Orthorhombicity and static magnetism are not hindered by superconductivity but limited by dilution effects, in agreement with two-dimensional (2D) (respectively three-dimensional) nearest-neighbor square lattice site percolation when the rare earth is nonmagnetic (respectively magnetic). The LD-like regions are not intrinsically supportive of superconductivity, contrary to the HD-like regions, as evidenced by the well-defined Uemura relation between the superconducting transition temperature and the superfluid density when accounting for the proximity effect. This leads us to propose a complete description of the interplay of ground states in 1111 pnictides, where nanoscopic regions compete to establish the ground state through suppression of superconductivity by static magnetism, and extension of superconductivity by proximity effect.
Theoretical Studies on Thermal Decomposition of Benzoyl Peroxide in Ground State
Institute of Scientific and Technical Information of China (English)
SUN Cheng-ke; YANG Si-ya; LIN Xue-fei; MA Si-yu; LI Zong-he
2003-01-01
Systematic studies of the thermal decomposition mechanism of benzoyl peroxide(BPO) in ground state, leading to various intermediates, products and the potential energy surface(PES) of possible dissociation reactions were made computationally. The structures of the transition states and the activation energies for all the paths causing the formation of the reaction products mentioned above were calculated by the AM1 semi-empirical method. This method is shown to to be one predict correctly the preferred pathway for the title reaction. It has been found that in ground state, the thermal decomposition of benzoyl peroxide has two kinds of paths. The first pathway PhC(O)O-OC(O)Ph→PhC(O)O*→Ph*+CO2 produces finally phenyl radicals and carbon dioxide. And the second pathway PhC(O)OO-C(O)Ph→PhC(O)OO*+PhC(O)*→PhC(O)*+O2→Ph*+CO+O2, via which the reaction takes place only in two steps, produces oxygen and PhC(O)* radicals, and the further thermal dissociation of PhC(O)* is quite difficult because of the high activation energy in ground state. The calculated activation energies and reaction enthalpies are in good agreement with the experimental values. The research results also show that also the thermal dissociation process of the two bonds or the three bonds for the benzoyl peroxide doesn′t take place in ground state.
Ground State Correlations and the Multiconfiguration Mixing Method
Pillet, N; Van Giai, N; Berger, J F; Giai, Nguyen Van
2004-01-01
We study the convergence properties of a truncation scheme in describing the ground state properties of a many-particle system of fermions. The model wave function is built within a multiconfiguration mixing approach where the many-body wave function is described as a superposition of multiparticle-multihole configurations constructed upon a Slater determinant. The convergence properties of physical quantities such as correlation energies and single-particle occupation probabilities in terms of the increasing number of particle-hole configurations are investigated for the case of an exactly solvable pairing hamiltonian.
Ground-state spin of {sup 59}Mn
Energy Technology Data Exchange (ETDEWEB)
Oinonen, M.; Koester, U.; Aeystoe, J. [CERN, Geneva (Switzerland). EP Div.; Fedoseyev, V.; Mishin, V. [Rossijskaya Akademiya Nauk, Troitsk (Russian Federation). Inst. Spektroskopii; Huikari, J.; Jokinen, A.; Nieminen, A.; Peraejaervi, K. [Jyvaeskylae Univ. (Finland). Dept. of Physics; Knipper, A.; Walter, G. [Institute de Recherches Subatomiques, 67 - Strasbourg (France)
2001-02-01
Beta-decay of {sup 59}Mn has been studied at PSB-ISOLDE, CERN. The intense and pure Mn beam was produced using the Resonance Ionization Laser Ion Source (RILIS). Based on the measured {beta}-decay rates the ground-state spin and parity are proposed to be J{sup {pi}} = 5/2{sup -}. This result is consistent with the systematic trend of the odd-A Mn nuclei and extends the systematics one step further towards the neutron drip line. (orig.)
Triaxiality near the 110Ru ground state from Coulomb excitation
Doherty, D. T.; Allmond, J. M.; Janssens, R. V. F.; Korten, W.; Zhu, S.; Zielińska, M.; Radford, D. C.; Ayangeakaa, A. D.; Bucher, B.; Batchelder, J. C.; Beausang, C. W.; Campbell, C.; Carpenter, M. P.; Cline, D.; Crawford, H. L.; David, H. M.; Delaroche, J. P.; Dickerson, C.; Fallon, P.; Galindo-Uribarri, A.; Kondev, F. G.; Harker, J. L.; Hayes, A. B.; Hendricks, M.; Humby, P.; Girod, M.; Gross, C. J.; Klintefjord, M.; Kolos, K.; Lane, G. J.; Lauritsen, T.; Libert, J.; Macchiavelli, A. O.; Napiorkowski, P. J.; Padilla-Rodal, E.; Pardo, R. C.; Reviol, W.; Sarantites, D. G.; Savard, G.; Seweryniak, D.; Srebrny, J.; Varner, R.; Vondrasek, R.; Wiens, A.; Wilson, E.; Wood, J. L.; Wu, C. Y.
2017-03-01
A multi-step Coulomb excitation measurement with the GRETINA and CHICO2 detector arrays was carried out with a 430-MeV beam of the neutron-rich 110Ru (t1/2 = 12 s) isotope produced at the CARIBU facility. This represents the first successful measurement following the post-acceleration of an unstable isotope of a refractory element. The reduced transition probabilities obtained for levels near the ground state provide strong evidence for a triaxial shape; a conclusion confirmed by comparisons with the results of beyond-mean-field and triaxial rotor model calculations.
Evidence for the ground-state resonance of 26O
Lunderberg, E; Kohley, Z; Attanayake, H; Baumann, T; Bazin, D; Christian, G; Divaratne, D; Grimes, S M; Haagsma, A; Finck, J E; Frank, N; Luther, B; Mosby, S; Nagy, T; Peaslee, G F; Schiller, A; Snyder, J; Spyrou, A; Strongman, M J; Thoennessen, M
2012-01-01
Evidence for the ground state of the neutron-unbound nucleus 26O was observed for the first time in the single proton-knockout reaction from a 82 MeV/u 27F beam. Neutrons were measured in coincidence with 24O fragments. 26O was determined to be unbound by 150+50-150 keV from the observation of low-energy neutrons. This result agrees with recent shell model calculations based on microscopic two- and three-nucleon forces.
First Observation of Ground State Dineutron Decay: Be16
Spyrou, A.; Kohley, Z.; Baumann, T.; Bazin, D.; Brown, B. A.; Christian, G.; Deyoung, P. A.; Finck, J. E.; Frank, N.; Lunderberg, E.; Mosby, S.; Peters, W. A.; Schiller, A.; Smith, J. K.; Snyder, J.; Strongman, M. J.; Thoennessen, M.; Volya, A.
2012-03-01
We report on the first observation of dineutron emission in the decay of Be16. A single-proton knockout reaction from a 53MeV/u B17 beam was used to populate the ground state of Be16. Be16 is bound with respect to the emission of one neutron and unbound to two-neutron emission. The dineutron character of the decay is evidenced by a small emission angle between the two neutrons. The two-neutron separation energy of Be16 was measured to be 1.35(10) MeV, in good agreement with shell model calculations, using standard interactions for this mass region.
Ground state of a confined Yukawa plasma including correlation effects
Henning, C; Filinov, A; Piel, A; Bonitz, M
2007-01-01
The ground state of an externally confined one-component Yukawa plasma is derived analytically using the local density approximation (LDA). In particular, the radial density profile is computed. The results are compared with the recently obtained mean-field (MF) density profile \\cite{henning.pre06}. While the MF results are more accurate for weak screening, LDA with correlations included yields the proper description for large screening. By comparison with first-principle simulations for three-dimensional spherical Yukawa crystals we demonstrate that both approximations complement each other. Together they accurately describe the density profile in the full range of screening parameters.
Tetraphenylhexaazaanthracenes: 16π Weakly Antiaromatic Species with Singlet Ground States.
Constantinides, Christos P; Zissimou, Georgia A; Berezin, Andrey A; Ioannou, Theodosia A; Manoli, Maria; Tsokkou, Demetra; Theodorou, Eleni; Hayes, Sophia C; Koutentis, Panayiotis A
2015-08-21
Tetraphenylhexaazaanthracene, TPHA-1, is a fluorescent zwitterionic biscyanine with a closed-shell singlet ground state. TPHA-1 overcomes its weak 16π antiaromaticity by partitioning its π system into 6π positive and 10π negative cyanines. The synthesis of TPHA-1 is low yielding and accompanied by two analogous TPHA isomers: the deep red, non-charge-separated, quinoidal TPHA-2, and the deep green TPHA-3 that partitions into two equal but oppositely charged 8π cyanines. The three TPHA isomers are compared.
Ground state hyperfine splitting of high Z hydrogenlike ions
Shabaev, V M; Kühl, T; Artemiev, A N; Yerokhin, V A
1997-01-01
The ground state hyperfine splitting values of high Z hydrogenlike ions are calculated. The relativistic, nuclear and QED corrections are taken into account. The nuclear magnetization distribution correction (the Bohr-Weisskopf effect) is evaluated within the single particle model with the g_{S}-factor chosen to yield the observed nuclear moment. An additional contribution caused by the nuclear spin-orbit interaction is included in the calculation of the Bohr-Weisskopf effect. It is found that the theoretical value of the wavelength of the transition between the hyperfine splitting components in ^{165}Ho^{66+} is in good agreement with experiment.
Photoabsorption by ground-state alkali-metal atoms.
Weisheit, J. C.
1972-01-01
Principal-series oscillator strengths and ground-state photoionization cross sections are computed for sodium, potassium, rubidium, and cesium. The degree of polarization of the photoelectrons is also predicted for each atom. The core-polarization correction to the dipole transition moment is included in all of the calculations, and the spin-orbit perturbation of valence-p-electron orbitals is included in the calculations of the Rb and Cs oscillator strengths and of all the photoionization cross sections. The results are compared with recent measurements.
Ground- and excited-state impurity bands in quantum wells
Ghazali, A.; Gold, A.; Serre, J.
1989-02-01
The density of states and the spectral density of electrons in quantum wells with charged impurities are calculated with use of a multiple-scattering method. The impurity-density-dependent broadening and the gradual merging of the ground (1s) and excited (2p+/-,2s) impurity levels into impurity bands are investigated. At low density the shapes of the 1s, 2p+/-, and 2s spectral densities are found to be in excellent agreement with the analytical results obtained for the ideal two-dimensional Coulomb problem.
Universal crossover from ground-state to excited-state quantum criticality
Kang, Byungmin; Potter, Andrew C.; Vasseur, Romain
2017-01-01
We study the nonequilibrium properties of a nonergodic random quantum chain in which highly excited eigenstates exhibit critical properties usually associated with quantum critical ground states. The ground state and excited states of this system belong to different universality classes, characterized by infinite-randomness quantum critical behavior. Using strong-disorder renormalization group techniques, we show that the crossover between the zero and finite energy density regimes is universal. We analytically derive a flow equation describing the unitary dynamics of this isolated system at finite energy density from which we obtain universal scaling functions along the crossover.
The dispersed fluorescence spectrum of NaAr - Ground and excited state potential curves
Tellinghuisen, J.; Ragone, A.; Kim, M. S.; Auerbach, D. J.; Smalley, R. E.; Wharton, L.; Levy, D. H.
1979-01-01
Potential curves for the ground state and the first excited state of NaAr were determined. The van der Waals molecule NaAr was prepared by supersonic free jet expansion of a mixture of sodium, argon, and helium. The electronic transition from the ground state to the first excited state A2pi was excited by a tunable dye laser and the resulting fluorescence was studied. The dispersed fluorescence spectra show discrete and diffuse features, corresponding to transitions from excited vibrational levels of the A state to bound and unbound levels of the x state. The characteristic reflection structure in the bound-free spectra permits an unambiguous assignment of the vibrational numbering in the A state, and this assignment together with previously measured spectroscopic constants are used to calculate the potential curve of the A state. The discrete structure in the fluorescence spectra is used to determine the potential curve of the x state in the well region, and the repulsive part of the X curve is then deduced through trial-and-error simulation of the bound-free spectra.
Uniqueness of ground states of some coupled nonlinear Schrodinger systems and their application
MA,LI; Lin ZHAO
2007-01-01
We establish the uniqueness of ground states of some coupled nonlinear Schrodinger systems in the whole space. We firstly use Schwartz symmetrization to obtain the existence of ground states for a more general case. To prove the uniqueness of ground states, we use the radial symmetry of the ground states to transform the systems into an ordinary differential system, and then we use the integral forms of the system. More interestingly, as an application of our uniqueness results, we derive a s...
Systematic study of α preformation probability of nuclear isomeric and ground states
Sun, Xiao-Dong; Wu, Xi-Jun; Zheng, Bo; Xiang, Dong; Guo, Ping; Li, Xiao-Hua
2017-01-01
In this paper, based on the two-potential approach combining with the isospin dependent nuclear potential, we systematically compare the α preformation probabilities of odd-A nuclei between nuclear isomeric states and ground states. The results indicate that during the process of α particle preforming, the low lying nuclear isomeric states are similar to ground states. Meanwhile, in the framework of single nucleon energy level structure, we find that for nuclei with nucleon number below the magic numbers, the α preformation probabilities of high-spin states seem to be larger than low ones. For nuclei with nucleon number above the magic numbers, the α preformation probabilities of isomeric states are larger than those of ground states. Supported by National Natural Science Foundation of China (11205083), Construct Program of Key Discipline in Hunan Province, Research Foundation of Education Bureau of Hunan Province, China (15A159), Natural Science Foundation of Hunan Province, China (2015JJ3103, 2015JJ2123), Innovation Group of Nuclear and Particle Physics in USC, Hunan Provincial Innovation Foundation for Postgraduate (CX2015B398)
Charge transfer to ground-state ions produces free electrons
You, D.; Fukuzawa, H.; Sakakibara, Y.; Takanashi, T.; Ito, Y.; Maliyar, G. G.; Motomura, K.; Nagaya, K.; Nishiyama, T.; Asa, K.; Sato, Y.; Saito, N.; Oura, M.; Schöffler, M.; Kastirke, G.; Hergenhahn, U.; Stumpf, V.; Gokhberg, K.; Kuleff, A. I.; Cederbaum, L. S.; Ueda, K.
2017-01-01
Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic ground state. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne-Kr mixed clusters.
Charge transfer to ground-state ions produces free electrons
You, D.; Fukuzawa, H.; Sakakibara, Y.; Takanashi, T.; Ito, Y.; Maliyar, G. G.; Motomura, K.; Nagaya, K.; Nishiyama, T.; Asa, K.; Sato, Y.; Saito, N.; Oura, M.; Schöffler, M.; Kastirke, G.; Hergenhahn, U.; Stumpf, V.; Gokhberg, K.; Kuleff, A. I.; Cederbaum, L. S.; Ueda, K
2017-01-01
Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic ground state. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne–Kr mixed clusters. PMID:28134238
Eigenvectors in the superintegrable model II: ground-state sector
Energy Technology Data Exchange (ETDEWEB)
Au-Yang, Helen; Perk, Jacques H H [Department of Physics, Oklahoma State University, 145 Physical Sciences, Stillwater, OK 74078-3072 (United States)], E-mail: helenperk@yahoo.com, E-mail: perk@okstate.edu
2009-09-18
In 1993, Baxter gave 2{sup m{sub Q}} eigenvalues of the transfer matrix of the N-state superintegrable chiral Potts model with the spin-translation quantum number Q, where m{sub Q} = lfloor(NL - L - Q)/Nrfloor. In our previous paper we studied the Q = 0 ground-state sector, when the size L of the transfer matrix is chosen to be a multiple of N. It was shown that the corresponding {tau}{sub 2} matrix has a degenerate eigenspace generated by the generators of r = m{sub 0} simple sl{sub 2} algebras. These results enable us to express the transfer matrix in the subspace in terms of these generators E{sup {+-}}{sub m} and H{sub m} for m = 1, ..., r. Moreover, the corresponding 2{sup r} eigenvectors of the transfer matrix are expressed in terms of rotated eigenvectors of H{sub m}.
Theoretical study on thermal decomposition of azoisobutyronitrile in ground state
Institute of Scientific and Technical Information of China (English)
SUN Chengke; ZHAO Hongmei; LI Zonghe
2004-01-01
The thermal decomposition mechanisms of azoisobutyronitrile (AIBN) in the ground state have been investigated systematically. Based on the potential energy surfaces (PES) of various possible dissociation paths obtained using the semiempirical AM1 method with partial optimization, the density function theory B3LYP/6-311G* method was employed to optimize the geometric parameters of the reactants, the intermediates, the products and the transition states,which were further confirmed by the vibrational analysis. The obtained results show that the reaction process of the two-bond (three-body) simultaneous cleavage Me2(CN)C-N=Nleading to the reaction proceeding in the former pathway. The calculation results were consistent with all the experimental facts.
Ground state for CH2 and symmetry for methane decomposition
Institute of Scientific and Technical Information of China (English)
Zhang Li; Luo Wen-Lang; Ruan Wen; Jiang Gang; Zhu Zheng-He
2008-01-01
Using the different level of methods B3P86, BLYP, B3PW91, HF, QCISD, CASSCF (4,4) and MP2 with the various basis functions 6-311G**, D95, cc-pVTZ and DGDZVP, the calculations of this paper confirm that the ground state is X3B1 with C2v group for CH2. Furthermore, the three kinds of theoretical methods, I.e. B3P86, CCSD(T, MP4) and G2 with the same basis set cc-pVTZ only are used to recalculate the zero-point energy revision which are modified by scaling factor 0.989 for the high level based on the virial theorem, and also with the correction for basis set superposition error. These results are also contrary to X3Σ-g for the ground state of CH2 in reference. Based on the atomic and molecular reaction statics, this paper proves that the decomposition type (1) I.e. CH4→CH2+H2, is forbidden and the decomposition type (2) I.e. CH4→CH3+H is allowed for CH4. This is similar to the decomposition of SiH4.
Extended Ho\\v{r}ava Gravity with Physical Ground-State Wavefunction
Shu, Fu-Wen
2010-01-01
We propose a new extended theory of Ho\\v{r}ava gravity based on the following three conditions: (i) UV completion, (ii) healthy IR behavior and (iii) a stable vacuum state in quantized version of the theory. Compared with other extended theories, we stress that any realistic theory of gravity must have physical ground states when quantization is performed. To fulfill the three conditions, we softly break the detailed balance but keep its basic structure unchanged. It turns out that the new model constructed in this way can avoid the strong coupling problem and remains power-counting renormalizable, moreover, it has a stable vacuum state by an appropriate choice of parameters.
Optimal ground motion intensity measure for long-period structures
Guan, Minsheng; Du, Hongbiao; Cui, Jie; Zeng, Qingli; Jiang, Haibo
2015-10-01
This paper aims to select the most appropriate ground motion intensity measure (IM) that is used in selecting earthquake records for the dynamic time history analysis of long-period structures. For this purpose, six reinforced concrete frame-core wall structures, designed according to modern seismic codes, are studied through dynamic time history analyses with a set of twelve selected earthquake records. Twelve IMs and two types of seismic damage indices, namely, the maximum seismic response-based and energy-based parameters, are chosen as the examined indices. Selection criteria such as correlation, efficiency, and proficiency are considered in the selection process. The optimal IM is identified by means of a comprehensive evaluation using a large number of data of correlation, efficiency, and proficiency coefficients. Numerical results illustrate that peak ground velocity is the optimal one for long-period structures and peak ground displacement is also a close contender. As compared to previous reports, the spectral-correlated parameters can only be taken as moderate IMs. Moreover, the widely used peak ground acceleration in the current seismic codes is considered inappropriate for long-period structures.
Magnetostriction-driven ground-state stabilization in 2H perovskites
Porter, D. G.; Senn, M. S.; Khalyavin, D. D.; Cortese, A.; Waterfield-Price, N.; Radaelli, P. G.; Manuel, P.; zur-Loye, H.-C.; Mazzoli, C.; Bombardi, A.
2016-10-01
The magnetic ground state of Sr3A RuO6 , with A =(Li ,Na ) , is studied using neutron diffraction, resonant x-ray scattering, and laboratory characterization measurements of high-quality crystals. Combining these results allows us to observe the onset of long-range magnetic order and distinguish the symmetrically allowed magnetic models, identifying in-plane antiferromagnetic moments and a small ferromagnetic component along the c axis. While the existence of magnetic domains masks the particular in-plane direction of the moments, it has been possible to elucidate the ground state using symmetry considerations. We find that due to the lack of local anisotropy, antisymmetric exchange interactions control the magnetic order, first through structural distortions that couple to in-plane antiferromagnetic moments and second through a high-order magnetoelastic coupling that lifts the degeneracy of the in-plane moments. The symmetry considerations used to rationalize the magnetic ground state are very general and will apply to many systems in this family, such as Ca3A RuO6 , with A =(Li ,Na ) , and Ca3LiOsO6 whose magnetic ground states are still not completely understood.
Search for $^{12}$C+$^{12}$C clustering in $^{24}$Mg ground state
Indian Academy of Sciences (India)
B N JOSHI; ARUN K JAIN; D C BISWAS; B V JOHN; Y K GUPTA; L S DANU; R P VIND; G K PRAJAPATI; S MUKHOPADHYAY; A SAXENA
2017-02-01
In the backdrop of many models, the heavy cluster structure of the ground state of $^{24}$Mg has been probed experimentally for the first time using the heavy cluster knockout reaction $^{24}$Mg($^{12}$C, $^{212}$C)$^{12}$C in thequasifree scattering kinematic domain. In the ($^{12}$C, $^{212}$C) reaction, the direct $^{12}$C-knockout cross-section was found to be very small. Finite-range knockout theory predictions were much larger for ($^{12}$C, 212C) reaction,indicating a very small $^{12}$C−$^{12}$C clustering in $^{24}$Mg(g.s.). Our present results contradict most of the proposed heavy cluster ($^{12}$C+$^{12}$C) structure models for the ground state of $^{24}$Mg.
Directory of Open Access Journals (Sweden)
Logan D Andrews
2013-07-01
Full Text Available Enzymes stabilize transition states of reactions while limiting binding to ground states, as is generally required for any catalyst. Alkaline Phosphatase (AP and other nonspecific phosphatases are some of Nature's most impressive catalysts, achieving preferential transition state over ground state stabilization of more than 10²²-fold while utilizing interactions with only the five atoms attached to the transferred phosphorus. We tested a model that AP achieves a portion of this preference by destabilizing ground state binding via charge repulsion between the anionic active site nucleophile, Ser102, and the negatively charged phosphate monoester substrate. Removal of the Ser102 alkoxide by mutation to glycine or alanine increases the observed Pi affinity by orders of magnitude at pH 8.0. To allow precise and quantitative comparisons, the ionic form of bound P(i was determined from pH dependencies of the binding of Pi and tungstate, a P(i analog lacking titratable protons over the pH range of 5-11, and from the ³¹P chemical shift of bound P(i. The results show that the Pi trianion binds with an exceptionally strong femtomolar affinity in the absence of Ser102, show that its binding is destabilized by ≥10⁸-fold by the Ser102 alkoxide, and provide direct evidence for ground state destabilization. Comparisons of X-ray crystal structures of AP with and without Ser102 reveal the same active site and P(i binding geometry upon removal of Ser102, suggesting that the destabilization does not result from a major structural rearrangement upon mutation of Ser102. Analogous Pi binding measurements with a protein tyrosine phosphatase suggest the generality of this ground state destabilization mechanism. Our results have uncovered an important contribution of anionic nucleophiles to phosphoryl transfer catalysis via ground state electrostatic destabilization and an enormous capacity of the AP active site for specific and strong recognition of the
Study of polonium isotopes ground state properties by simultaneous atomic- and nuclear-spectroscopy
Koester, U H; Kalaninova, Z; Imai, N
2007-01-01
We propose to systematically study the ground state properties of neutron deficient $^{192-200}$Po isotopes by means of in-source laser spectroscopy using the ISOLDE laser ion source coupled with nuclear spectroscopy at the detection setup as successfully done before by this collaboration with neutron deficient lead isotopes. The study of the change in mean square charge radii along the polonium isotope chain will give an insight into shape coexistence above the mid-shell N = 104 and above the closed shell Z = 82. The hyperfine structure of the odd isotopes will also allow determination of the nuclear spin and the magnetic moment of the ground state and of any identifiable isomer state. For this study, a standard UC$_{x}$ target with the ISOLDE RILIS is required for 38 shifts.
Enhancing the Performance of Microstrip Circuit Using Defected Ground Structure
Devesh Kumar Mahor; Atal Verma; Veerendra Singh Jadaun; Pavan Kumar Sharma
2012-01-01
This paper focuses how to enhance the performance of microstrip circuits using DGS. A DGS is a defected ground structure where the ground plane metal of a microstrip circuit is intentially modified to enhance performance. Finally, the main application of DGS in microwave technology fields are summarized and the evolution trend of DGS is given.
Ground-state kinetics of bistable redox-active donor-acceptor mechanically interlocked molecules.
Fahrenbach, Albert C; Bruns, Carson J; Li, Hao; Trabolsi, Ali; Coskun, Ali; Stoddart, J Fraser
2014-02-18
The ability to design and confer control over the kinetics of theprocesses involved in the mechanisms of artificial molecular machines is at the heart of the challenge to create ones that can carry out useful work on their environment, just as Nature is wont to do. As one of the more promising forerunners of prototypical artificial molecular machines, chemists have developed bistable redox-active donor-acceptor mechanically interlocked molecules (MIMs) over the past couple of decades. These bistable MIMs generally come in the form of [2]rotaxanes, molecular compounds that constitute a ring mechanically interlocked around a dumbbell-shaped component, or [2]catenanes, which are composed of two mechanically interlocked rings. As a result of their interlocked nature, bistable MIMs possess the inherent propensity to express controllable intramolecular, large-amplitude, and reversible motions in response to redox stimuli. In this Account, we rationalize the kinetic behavior in the ground state for a large assortment of these types of bistable MIMs, including both rotaxanes and catenanes. These structures have proven useful in a variety of applications ranging from drug delivery to molecular electronic devices. These bistable donor-acceptor MIMs can switch between two different isomeric states. The favored isomer, known as the ground-state co-conformation (GSCC) is in equilibrium with the less favored metastable state co-conformation (MSCC). The forward (kf) and backward (kb) rate constants associated with this ground-state equilibrium are intimately connected to each other through the ground-state distribution constant, KGS. Knowing the rate constants that govern the kinetics and bring about the equilibration between the MSCC and GSCC, allows researchers to understand the operation of these bistable MIMs in a device setting and apply them toward the construction of artificial molecular machines. The three biggest influences on the ground-state rate constants arise from
Mitigating ground vibration by periodic inclusions and surface structures
DEFF Research Database (Denmark)
Andersen, Lars Vabbersgaard; Bucinskas, Paulius; Persson, Peter
2016-01-01
-dimensional finite-element model. The laboratory model employs soaked mattress foam placed within a box to mimic a finite volume of soil. The dynamic properties of the soaked foam ensure wavelengths representative of ground vibration in small scale. Comparison of the results from the two models leads......Ground vibration from traffic is a source of nuisance in urbanized areas. Trenches and wave barriers can provide mitigation of vibrations, but single barriers need to have a large depth to be effective-especially in the low-frequency range relevant to traffic-induced vibration. Alternatively...... well-defined behavior can be expected for transient loads and finite structures. However, some mitigation may occur. The paper aims at quantifying the mitigation effect of nearly periodic masses placed on the ground surface using two approaches: a small-scale laboratory model and a three...
Structural factors of solar system cluster ground coupled storage rationalization
Directory of Open Access Journals (Sweden)
Viktor V. Wysochin
2015-12-01
Full Text Available The computational investigations of unsteady heat transfer in seasonal solar heat storage system were conducted. This storage system consists of nine ground heat exchangers. The investigations were made for periodical diurnal cycle charging during summer season. The heat exchanger is presented as vertical probe with concentric tubes arrangement. Aim: The aim of the work is the optimization of cluster ground coupled storage – the probes quantity in cluster, their lengths and interval – using high precision mathematical model. Materials and Methods: The mathematical model of conjugate solar system functioning and ground coupled storage involves differential equations describing the incoming and conversion of solar energy in solar collector. Also it includes the heat exchange in ground heat exchangers and three-dimensional soil mass. Results: The need of mutual influence accounting of the solar collector and the ground heat exchanger size ranges is shown. One more thing – capability of effectiveness improvement of the collector based on reasonable step size selection for cluster and selection of active heat exchangers quantity in requisite construction. Conclusions: The recommendations for organization of heat exchangers of the collector work are offered. The five-probe structure is the most effective one for cluster arrangement of seasonal heat storage. The recommended interval between probes is 4 meters.
LABS problem and ground state spin glasses system
Leukhin, A. N.; Bezrodnyi, V. I.; Kozlova, Yu. A.
2016-12-01
In our work we demonstrate the new results of an exhaustive search for optimal binary sequences with minimum peak sidelobe (MPS) up to length N=85. The design problem for law autocorrelation binary sequences (LABS) is a notoriously difficult computational problem which is numbered as the problem number 005 in CSPLib. In statistical physics LABS problem can be interrepted as the energy of N iteracting Ising spins. This is a Bernasconi model. Due to this connection to physics we refer a binary sequence as one-dimensional spin lattice. At this assumption optimal binary sequences by merit factor (MF) criteria are the ground-state spin system without disorder which exhibits a glassy regime.
Ground-state correlations within a nonperturbative approach
De Gregorio, G.; Herko, J.; Knapp, F.; Lo Iudice, N.; Veselý, P.
2017-02-01
The contribution of the two-phonon configurations to the ground state of 4He and 16O is evaluated nonperturbatively using a Hartree-Fock basis within an equation-of-motion phonon method using a nucleon-nucleon optimized chiral potential. Convergence properties of energies and root-mean-square radii versus the harmonic oscillator frequency and space dimensions are investigated. The comparison with the second-order perturbation theory calculations shows that the higher-order terms have an appreciable repulsive effect and yield too-small binding energies and nuclear radii. It is argued that four-phonon configurations, through their strong coupling to two phonons, may provide most of the attractive contribution necessary for filling the gap between theoretical and experimental quantities. Possible strategies for accomplishing such a challenging task are discussed.
Sympathetic cooling of molecular ion motion to the ground state
Rugango, Rene; Dixon, Thomas H; Gray, John M; Khanyile, Ncamiso; Shu, Gang; Clark, Robert J; Brown, Kenneth R
2014-01-01
We demonstrate sympathetic sideband cooling of a $^{40}$CaH$^{+}$ molecular ion co-trapped with a $^{40}$Ca$^{+}$ atomic ion in a linear Paul trap. Both axial modes of the two-ion chain are simultaneously cooled to near the ground state of motion. The center of mass mode is cooled to an average quanta of harmonic motion $\\overline{n}_{\\mathrm{COM}} = 0.13 \\pm 0.03$, corresponding to a temperature of $12.47 \\pm 0.03 ~\\mu$K. The breathing mode is cooled to $\\overline{n}_{\\mathrm{BM}} = 0.05 \\pm 0.02$, corresponding to a temperature of $15.36 \\pm 0.01~\\mu$K.
Ground-state properties of neutron magic nuclei
Energy Technology Data Exchange (ETDEWEB)
Saxena, G., E-mail: gauravphy@gmail.com [Govt. Women Engineering College, Department of Physics (India); Kaushik, M. [Shankara Institute of Technology, Department of Physics (India)
2017-03-15
A systematic study of the ground-state properties of the entire chains of even–even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82, and 126 has been carried out using relativistic mean-field plus Bardeen–Cooper–Schrieffer approach. Our present investigation includes deformation, binding energy, two-proton separation energy, single-particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using nonrelativistic approach (Skyrme–Hartree–Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of the proton and neutron drip-lines, the (Z, N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.
Aaron, Jean-Jacques; Diabou Gaye, Mame; Párkányi, Cyril; Cho, Nam Sook; Von Szentpály, László
1987-01-01
The ground-state dipole moments of seven biologically important purines (purine, 6-chloropurine, 6-mercaptopurine, hypoxanthine, theobromine, theophylline and caffeine) were determined at 25°C in acetic acid (all the above compounds with the exception of purine) and in ethyl acetate (purine, theophylline and caffeine). Because of its low solubility, it was not possible to measure the dipole moment of uric acid. The first excited singlet-state dipole moments were obtained on the basis of the Bakhshiev and Chamma—Viallet equations using the variation of the Stokes shift with the solvent dielectric constant-refractive index term. The theoretical dipole moments for all the purines listed above and including uric acid were calculated by combining the use of the PPP (π-LCI-SCF-MO) method for the π-contribution to the overall dipole moment with the σ-contribution obtained as a vector sum of the σbond moments and group moments. The experimental and theoretical values were compared with the data available in the literature for some of the purines under study. For several purines, the calculations were carried out for different tautomeric forms. Excited singlet-state dipole moments are smaller than the ground-state values by 0.8 to 2.2 Debye units for all purines under study with the exception of 6-chloropurine. The effects of the structure upon the ground- and excited-state dipole moments of the purines are discussed.
Ground States and Excited States in a Tunable Graphene Quantum Dot
Institute of Scientific and Technical Information of China (English)
WANG Lin-Jun; CAO Gang; TU Tao; LI Hai-Ou; ZHOU Cheng; HAO Xiao-Jie; GUO Guang-Can; GUO Guo-Ping
2011-01-01
We prepare an etched gate tunable quantum dot in single-layer graphene and present transport measurement in this system. We extract the information of the ground states and excited states of the graphene quantum dot, as denoted by the presence of characteristic Coulomb blockade diamond diagrams. The results demonstrate that the quantum dot in single-layer graphene bodes well in future quantum transport study and quantum computing applications.%@@ We prepare an etched gate tunable quantum dot in single-layer graphene and present transport measurement in this system.We extract the information of the ground states and excited states of the graphene quantum dot, as denoted by the presence of characteristic Coulomb blockade diamond diagrams.The results demonstrate that the quantum dot in single-layer graphene bodes well in future quantum transport study and quantum computing applications.
DEFF Research Database (Denmark)
Reynisson, J.; Wilbrandt, R.; Brinck, V.
2002-01-01
of the long wavelength absorption band. A strong fluorescence is observed at 520 nm (tau(n) = 14.6 ns, phi(n) = 0.12 in deaerated acetonitrile). The fluorescence is quenched by 10 aromatic electron donors predominantly via a dynamic charge transfer mechanism, but ground state complexation is shown...
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.
Changing state structures: Outside in
Krasner, Stephen D.
2011-01-01
In explaining the development of institutional structures within states, social science analysis has focused on autochthonous factors and paid less attention to the way in which external factors, especially purposive agent-directed as opposed to more general environmental factors, can influence domestic authority structures. For international relations scholarship, this lacunae is particularly troubling or perhaps, just weird. If the international system is anarchical, then political leaders can pursue any policy option. In some cases, the most attractive option would be conventional state to state interactions, diplomacy, or war. In other instances, however, changing the domestic authority structures of other states might be more appealing. In some cases, domestic authority structures have been influenced through bargaining, and in others through power. Power may reflect either explicit agent-oriented decisions or social processes that reflect the practices, values, and norms of more powerful entities. PMID:22198756
Ground State Transitions of Four-Electron Quantum Dots in Zero Magnetic Field
Institute of Scientific and Technical Information of China (English)
KANG Shuai; XIE Wen-Fang; LIU Yi-Ming; SHI Ting-Yun
2008-01-01
In this paper, we study four electrons confined in a parabolic quantum dot in the absence of magnetic field, by the exact diagonalization method. The ground-state electronic structures and orbital and spin angular momenta transitions as a function of the confined strength are investigated. We find that the confinement may cause accidental degeneracies between levels with different low-lying states and the inversion of the energy values. The present results are useful to understand the optical properties and internal electron-electron correlations of quantum dot materials.
Energy of ground state in B-B'-U-Hubbard model in approximation of static fluctuations
Mironov, G I
2002-01-01
To explain some features of CuO sub 2 base high-temperature superconductors (HTSC) one should take account of possibility of electron transfer to the crystalline structure mode next to the nearest one. It terms of approximation of static fluctuations one calculated the energy of ground state in two-dimensional B-B'-U Hubbard model. Lattice is assumed to consist of two sublattices formed by various type atoms. The calculation results of ground state energy are compared with the precise solution for one-dimensional Hubbard model derived previously. Comparison of the precise and the approximated solutions shows that approximation of static fluctuations describes adequately behavior of the Hubbard studied model within both weak and strong correlation ranges
Classical and quantum filaments in the ground state of trapped dipolar Bose gases
Cinti, Fabio; Boninsegni, Massimo
2017-07-01
We study, by quantum Monte Carlo simulations, the ground state of a harmonically confined dipolar Bose gas with aligned dipole moments and with the inclusion of a repulsive two-body potential of varying range. Two different limits can clearly be identified, namely, a classical one in which the attractive part of the dipolar interaction dominates and the system forms an ordered array of parallel filaments and a quantum-mechanical one, wherein filaments are destabilized by zero-point motion, and eventually the ground state becomes a uniform cloud. The physical character of the system smoothly evolves from classical to quantum mechanical as the range of the repulsive two-body potential increases. An intermediate regime is observed in which ordered filaments are still present, albeit forming different structures from the ones predicted classically; quantum-mechanical exchanges of indistinguishable particles across different filaments allow phase coherence to be established, underlying a global superfluid response.
State estimators for tracking sharply-maneuvering ground targets
Visina, Radu S.; Bar-Shalom, Yaakov; Willett, Peter
2017-05-01
This paper presents an algorithm, based on the Interacting Multiple Model Estimator, that can be used to track the state of kinematic point targets, moving in two dimensions, that are capable of making sharp heading maneuvers over short periods of time, such as certain ground vehicles moving in an open field. The targets are capable of up to 60 °/s turn rates, while polar measurements are received at 1 Hz. We introduce the Non-Zero Mean, White Noise Turn-Rate IMM (IMM-WNTR) that consists of 3 modes based on a White Noise Turn Rate (WNTR) kinematic model that contains additive, white, Gaussian turn rate process noises. Two of the modes are considered maneuvering modes, and they have opposite (left/right), non-zero mean turn rate input noise. The need for non-zero mean turn rate process noise is explained, and Monte Carlo simulations compare this novel design to the traditional (single-mode) White Noise Acceleration Kalman Filter (WNA KF) and the two-mode White Noise Acceleration/Nearly-Coordinated Turn Rate IMM (IMM-CT). Results show that the IMM-WNTR filter achieves better accuracy and real-time consistency between expected error and actual error as compared to the (single-mode) WNA KF and the IMM-CT in all simulated scenarios, making it a very accurate state estimator for targets with sharp coordinated turn capability in 2D.
Zero-Point Fluctuations in the Nuclear Born-Oppenheimer Ground State
Zettili, Nouredine
The small-amplitude oscillations of rigid nuclei around the equilibrium state are described by means of the nuclear Born-Oppenheimer (NBO) method. In this limit, the method is shown to give back the random phase approximation (RPA) equations of motion. The contribution of the zero-point fluctuations to the ground state are examined, and the NBO ground state energy derived is shown to be identical to the RPA ground state energy.
The ground state of the D=11 supermembrane and matrix models on compact regions
Boulton, L; Restuccia, A
2015-01-01
We establish a general framework for the analysis of boundary value problems at zero energy of matrix models on compact regions. This allows us to prove existence and uniqueness of ground state wavefunctions for the mass operator of the D=11 regularized supermembrane theory (and therefore the N=16 supersymmetric matrix model) on a ball 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.
The ground state of the D = 11 supermembrane and matrix models on compact regions
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.
Antiferromagnetic ground state with pair-checkerboard order in FeSe
Cao, Hai-Yuan; Chen, Shiyou; Xiang, Hongjun; Gong, Xin-Gao
2015-01-01
A monolayer FeSe thin film grown on SrTiO3(001) (STO) shows the sign of Tc>77 K , which is higher than the Tc record of 56 K for bulk FeAs-based superconductors. However, little is known about the magnetic ground state of FeSe, which should be closely related to its unusual superconductivity. Previous studies presume the collinear stripe antiferromagnetic (AFM) state as the ground state of FeSe, the same as that in FeAs superconductors. Here we find a magnetic order named the "pair-checkerboard AFM" as the magnetic ground state of tetragonal FeSe. The pair-checkerboard order results from the interplay between the nearest-, next-nearest, and unnegligible next-next-nearest neighbor magnetic exchange couplings of Fe atoms. The monolayer FeSe in pair-checkerboard order shows an unexpected insulating behavior with a Dirac-cone-like band structure related to the specific orbital order of the dx z and dy z characters of Fe atoms, which could explain the recently observed insulator-superconductor transition. The present results cast insights on the magnetic ordering in FeSe monolayer and its derived superconductors.
Ground state and orbital stability for the NLS equation on a general starlike graph with potentials
Cacciapuoti, Claudio; Finco, Domenico; Noja, Diego
2017-08-01
We consider a nonlinear Schrödinger equation (NLS) posed on a graph (or network) composed of a generic compact part to which a finite number of half-lines are attached. We call this structure a starlike graph. At the vertices of the graph interactions of δ-type can be present and an overall external potential is admitted. Under general assumptions on the potential, we prove that the NLS is globally well-posed in the energy domain. We are interested in minimizing the energy of the system on the manifold of constant mass (L 2-norm). When existing, the minimizer is called ground state and it is the profile of an orbitally stable standing wave for the NLS evolution. We prove that a ground state exists for sufficiently small masses whenever the quadratic part of the energy admits a simple isolated eigenvalue at the bottom of the spectrum (the linear ground state). This is a wide generalization of a result previously obtained for a star-graph with a single vertex. The main part of the proof is devoted to prove the concentration compactness principle for starlike structures; this is non trivial due to the lack of translation invariance of the domain. Then we show that a minimizing, bounded, H 1 sequence for the constrained NLS energy with external linear potentials is in fact convergent if its mass is small enough. Moreover we show that the ground state bifurcates from the vanishing solution at the bottom of the linear spectrum. Examples are provided with a discussion of the hypotheses on the linear part.
A New Defected Ground Structure for Different Microstrip Circuit Applications
Directory of Open Access Journals (Sweden)
S. Das
2007-04-01
Full Text Available In this paper, a microstrip transmission line combined with a new U-headed dumb-bell defected ground structure (DGS is investigated. The proposed DGS of two U-shape slots connected by a thin transverse slot is placed in the ground plane of a microstrip line. A finite cutoff frequency and attenuation pole is observed and thus, the equivalent circuit of the DGS unit can be represented by a parallel LC resonant circuit in series with the transmission line. A two-cell DGS microstrip line yields a better lowpass filtering characteristics. The simulation is carried out by the MoM based IE3D software and in the experimental measurements a vector network analyzer is used. The effects of the transverse slot width and the distance between arms of the U-slot on the filter response curve are studied. This DGS is utilized for different microstrip circuit applications. The DGS is placed in the ground of a capacitive loaded microstrip line and a very low cutoff frequency is obtained. The DGS is adopted under the coupled lines of a parallel line coupler and an improvement in coupling coefficient is noticed. The proposed DGS is also incorporated in the ground plane under the feed lines and the coupled lines of a bandpass filter to improve separately the stopband and passband performances.
Ground-state energy of the q-state Potts model: The minimum modularity.
Lee, J S; Hwang, S; Yeo, J; Kim, D; Kahng, B
2014-11-01
A wide range of interacting systems can be described by complex networks. A common feature of such networks is that they consist of several communities or modules, the degree of which may quantified as the modularity. However, even a random uncorrelated network, which has no obvious modular structure, has a finite modularity due to the quenched disorder. For this reason, the modularity of a given network is meaningful only when it is compared with that of a randomized network with the same degree distribution. In this context, it is important to calculate the modularity of a random uncorrelated network with an arbitrary degree distribution. The modularity of a random network has been calculated [Reichardt and Bornholdt, Phys. Rev. E 76, 015102 (2007)PLEEE81539-375510.1103/PhysRevE.76.015102]; however, this was limited to the case whereby the network was assumed to have only two communities, and it is evident that the modularity should be calculated in general with q(≥2) communities. Here we calculate the modularity for q communities by evaluating the ground-state energy of the q-state Potts Hamiltonian, based on replica symmetric solutions assuming that the mean degree is large. We found that the modularity is proportional to 〈sqrt[k]〉/〈k〉 regardless of q and that only the coefficient depends on q. In particular, when the degree distribution follows a power law, the modularity is proportional to 〈k〉^{-1/2}. Our analytical results are confirmed by comparison with numerical simulations. Therefore, our results can be used as reference values for real-world networks.
Zheng, Greg Y.; Rillema, D. Paul; DePriest, Jeff; Woods, Clifton
1998-07-13
Direct access to the triplet emitting state from the ground state is observed for Pt(II) complexes containing heterocyclic (CwedgeC', CwedgeN, NwedgeN') and bis(diphenylphosphino)alkane (PwedgeP') ligands. Extinction coefficients for such transitions are in the range 4-25 M(-)(1) cm(-)(1). Emission quantum yields resulting from singlet-to-triplet excitation are as high as 61-77 times the emission quantum yields resulting from singlet-to-singlet excitation at 296 K. The intersystem crossing quantum yield from the singlet excited state to triplet emitting state is lower than 2% at 296 K but is greatly enhanced at 77 K. The forbidden electronic transition observed for Pt(II) complexes is attributed to result from spin-orbit coupling due to the presence of Pt(II) in the skeleton structure. The importance of excitation spectra on the computation of emission quantum yields is discussed.
Nesterov, Volodymyr V.; Zakharov, Lev N.; Nesterov, Vladimir N.; Calderon, Jose G.; Longo, Antonella; Zaman, Khadiza; Choudhury, Feroza Kaneez; Farrell, William; Shulaev, Vladimir; Richmond, Michael G.
2017-02-01
The R- and S-enantiomers of naringenin were separated by chiral supercritical fluid (SCF) and the absolute configuration of each enantiomer was established by X-ray crystallography. The solid-state data is in agreement with the reported circular dichroism spectra. Both enantiomers crystallize in the monoclinic crystal system in the space group P21 with two independent molecules in the asymmetric unit. In all molecules, the pyrone ring adopts a flattened chair-like conformation in which the C1 atom deviates from the plane drawn through the remaining five atoms of this heterocycle. The 4-hydroxyphenyl substituent located at C1 of the pyrone ring occupies an equatorial position and lies in a plane that is almost perpendicular to the aromatic platform associated with the heterocyclic portion of the molecule. Strong intramolecular O-H⋯O hydrogen bonding exists between the carbonyl moiety and the aryl hydroxyl group at C5. In both enantiomers, a favorable mutual orientation of two independent molecules promotes the formation of intermolecular O-H⋯O hydrogen bonds that link them into dimers. There are additional long-range intermolecular O-H⋯O hydrogen bonds and weak C-H⋯O contacts within the unit cell of each enantiomer that connect dimers in an extended network. DFT calculations have been performed and the thermodynamics for naringenin racemization via an acyclic chalcone have been computed. Eight energetically accessible conformations have been verified for S-naringenin.
Hara, Akito; Awano, Teruyoshi
2017-06-01
Ultrashallow thermal donors (USTDs), which consist of light element impurities such as carbon, hydrogen, and oxygen, have been found in Czochralski silicon (CZ Si) crystals. To the best of our knowledge, these are the shallowest hydrogen-like donors with negative central-cell corrections in Si. We observed the ground-state splitting of USTDs by far-infrared optical absorption at different temperatures. The upper ground-state levels are approximately 4 meV higher than the ground-state levels. This energy level splitting is also consistent with that obtained by thermal excitation from the ground state to the upper ground state. This is direct evidence that the wave function of the USTD ground state is made up of a linear combination of conduction band minimums.
Ground-state properties of neutron-rich Mg isotopes
Watanabe, Shin; Shimada, Mitsuhiro; Tagami, Shingo; Kimura, Masaaki; Takechi, Maya; Fukuda, Mitsunori; Nishimura, Daiki; Suzuki, Takeshi; Matsumoto, Takuma; Shimizu, Yoshifumi R; Yahiro, Masanobu
2014-01-01
We analyze recently-measured total reaction cross sections for 24-38Mg isotopes incident on 12C targets at 240 MeV/nucleon by using the folding model and antisymmetrized molecular dynamics(AMD). The folding model well reproduces the measured reaction cross sections, when the projectile densities are evaluated by the deformed Woods-Saxon (def-WS) model with AMD deformation. Matter radii of 24-38Mg are then deduced from the measured reaction cross sections by ?ne-tuning the parameters of the def-WS model. The deduced matter radii are largely enhanced by nuclear deformation. Fully-microscopic AMD calculations with no free parameter well reproduce the deduced matter radii for 24-36Mg, but still considerably underestimate them for 37,38Mg. The large matter radii suggest that 37,38Mg are candidates for deformed halo nucleus. AMD also reproduces other existing measured ground-state properties (spin-parity, total binding energy, and one-neutron separation energy) of Mg isotopes. Neutron-number (N) dependence of defor...
Study of some electronics properties of new superconductor Sr2VO3FeAs in ground state
Directory of Open Access Journals (Sweden)
M Majidiyan
2010-09-01
Full Text Available In this paper, some electronics properties of new superconductor Sr2VO3FeAs, such as density of states, band structure, density of electron cloud and bound lengths in the ground state have been calculated. According to N(Ef in ground state CV/T value has been estimated. The calculations were performed in the framework of density functional theory (DFT, using the full potential linearized augmented plane wave (FP-LAPW method with the general gradient approximation (GGA.
High spin polarization and the origin of unique ferromagnetic ground state in CuFeSb
Sirohi, Anshu; Singh, Chandan K.; Thakur, Gohil S.; Saha, Preetha; Gayen, Sirshendu; Gaurav, Abhishek; Jyotsna, Shubhra; Haque, Zeba; Gupta, L. C.; Kabir, Mukul; Ganguli, Ashok K.; Sheet, Goutam
2016-06-01
CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic ground state. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number of measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (˜47%). In order to understand the unique ground state of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique ground state of CuFeSb.
Three-body correlations in the ground-state decay of 26O
Kohley, Z; Christian, G; DeYoung, P A; Finck, J E; Frank, N; Luther, B; Lunderberg, E; Jones, M; Mosby, S; Smith, J K; Spyrou, A; Thoennessen, M
2015-01-01
Background: Theoretical calculations have shown that the energy and angular correlations in the three-body decay of the two-neutron unbound O26 can provide information on the ground-state wave function, which has been predicted to have a dineutron configuration and 2n halo structure. Purpose: To use the experimentally measured three-body correlations to gain insight into the properties of O26, including the decay mechanism and ground-state resonance energy. Method: O26 was produced in a one-proton knockout reaction from F27 and the O24+n+n decay products were measured using the MoNA-Sweeper setup. The three-body correlations from the O26 ground-state resonance decay were extracted. The experimental results were compared to Monte Carlo simulations in which the resonance energy and decay mechanism were varied. Results: The measured three-body correlations were well reproduced by the Monte Carlo simulations but were not sensitive to the decay mechanism due to the experimental resolutions. However, the three-body...
Ground state properties of a Bose-Einstein condensate confined in an anharmonic external potential
Institute of Scientific and Technical Information of China (English)
Wang Deng-Long; Yan Xiao-Hong; Tang Yi
2004-01-01
In light of the interference experiment of Bose-Einstein condensates, we present an anharmonic external potential model to study ground state properties of Bose-Einstein condensates. The ground state energy and the chemical potential have been analytically obtained, which are lower than those in harmonic trap. Additionally, it is found that the anharmonic strength of the external potential has an important effect on density and velocity distributions of the ground state for the Thomas-Fermi model.
Upper Bounds on the Degeneracy of the Ground State in Quantum Field Models
Directory of Open Access Journals (Sweden)
Asao Arai
2016-01-01
Full Text Available Axiomatic abstract formulations are presented to derive upper bounds on the degeneracy of the ground state in quantum field models including massless ones. In particular, given is a sufficient condition under which the degeneracy of the ground state of the perturbed Hamiltonian is less than or equal to the degeneracy of the ground state of the unperturbed one. Applications of the abstract theory to models in quantum field theory are outlined.
Exact many-electron ground states on diamond and triangle Hubbard chains
2008-01-01
We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (i) a rewriting of the Hamiltonian into positive semidefinite form, (ii) the construction of a many-electron ground state of this Hamiltonian, and (iii) the proof of the uniqueness of the ground state. This approach works in any dimension, requires no integrability of the model, and only demands sufficiently many microscopic parameters in the Hamiltonian which have to fu...
Lower bounds for the ground-state degeneracies of frustrated systems on fractal lattices
Curado; Nobre
2000-12-01
The total number of ground states for nearest-neighbor-interaction Ising systems with frustrations, defined on hierarchical lattices, is investigated. A simple method is presented, which allows one to factorize the ground-state degeneracy, at a given hierarchy level n, in terms of contributions due to all hierarchy levels. Such a method may yield the exact ground-state degeneracy of uniformly frustrated systems, whereas it works as an approximation for randomly frustrated models. In the latter cases, it is demonstrated that such an approximation yields lower-bound estimates for the ground-state degeneracies.
Ground-State Analysis for an Exactly Solvable Coupled-Spin Hamiltonian
Directory of Open Access Journals (Sweden)
Eduardo Mattei
2013-11-01
Full Text Available We introduce a Hamiltonian for two interacting su(2 spins. We use a mean-field analysis and exact Bethe ansatz results to investigate the ground-state properties of the system in the classical limit, defined as the limit of infinite spin (or highest weight. Complementary insights are provided through investigation of the energy gap, ground-state fidelity, and ground-state entanglement, which are numerically computed for particular parameter values. Despite the simplicity of the model, a rich array of ground-state features are uncovered. Finally, we discuss how this model may be seen as an analogue of the exactly solvable p+ip pairing Hamiltonian.
Ground state solutions for asymptotically periodic Schrodinger equations with critical growth
Directory of Open Access Journals (Sweden)
Hui Zhang
2013-10-01
Full Text Available Using the Nehari manifold and the concentration compactness principle, we study the existence of ground state solutions for asymptotically periodic Schrodinger equations with critical growth.
Institute of Scientific and Technical Information of China (English)
CAO, Xiao-Yan(曹晓燕); HONG, Gong-Yi(洪功义); WANG, Dian-Xun(王殿勋); LI, Le-Min(黎乐民); XU, Guang-Xian(徐光宪)
2000-01-01
Density Functional Theory (DFT) studies on the ground states (2A＇2) of NO3 radical and on the ground state (1A＇1) and the first triplet state (3E") of NO3+ cation provide an unambiguous prediction about their geometrical structure: the ground states of both NO3 radical and NO3+ cation have D3h symmetry and the geometrical configuration of the first triplet state 3E" of NO3+ cation has C2v symmetry. It is shown that s far as the ionization energy calculations on NO3 radical are concerned, the results are only slightly different, no mater that gradient corrections of the exchange-correlation energy are included during self-consistent iterations of they are included as perturbations after the self-consistent iterations.
Spontaneous fission half-lives of heavy nuclei in ground state and in isomeric state
Ren, Zhongzhou; Xu, Chang
2005-09-01
We generalize the formulas of spontaneous fission half-lives of even-even nuclei in their ground state to both the case of odd nuclei and the case of fission isomers [Phys. Rev. C 71 (2005) 014309]. The spontaneous fission half-lives of odd- A nuclei and of odd-odd nuclei in the ground state are calculated by Swiatecki's formula, by its generalized form, and by a new formula where the blocking effect of unpaired nucleon on the half-lives has been taken into account with different mechanisms. By introducing a blocking factor or a generalized seniority in the formulas of the half-lives of even-even nuclei, we can reasonably reproduce the experimental fission half-lives of odd- A nuclei and of odd-odd nuclei with the same parameters used in ground state of even-even nuclei. For spontaneous fission of the isomers in transuranium nuclei the new formula can be simplified into a three-parameter formula and the isomeric half-lives can be well reproduced by the formula. The new formula of the isomeric half-lives is as good as Metag's formula of fission isomers. The half-lives of isomers from these formulas are very accurate and therefore these formulas can give reliable predictions for half-lives of new isomers of neighboring nuclei.
Derivation of novel human ground state naive pluripotent stem cells.
Gafni, Ohad; Weinberger, Leehee; Mansour, Abed AlFatah; Manor, Yair S; Chomsky, Elad; Ben-Yosef, Dalit; Kalma, Yael; Viukov, Sergey; Maza, Itay; Zviran, Asaf; Rais, Yoach; Shipony, Zohar; Mukamel, Zohar; Krupalnik, Vladislav; Zerbib, Mirie; Geula, Shay; Caspi, Inbal; Schneir, Dan; Shwartz, Tamar; Gilad, Shlomit; Amann-Zalcenstein, Daniela; Benjamin, Sima; Amit, Ido; Tanay, Amos; Massarwa, Rada; Novershtern, Noa; Hanna, Jacob H
2013-12-12
Mouse embryonic stem (ES) cells are isolated from the inner cell mass of blastocysts, and can be preserved in vitro in a naive inner-cell-mass-like configuration by providing exogenous stimulation with leukaemia inhibitory factor (LIF) and small molecule inhibition of ERK1/ERK2 and GSK3β signalling (termed 2i/LIF conditions). Hallmarks of naive pluripotency include driving Oct4 (also known as Pou5f1) transcription by its distal enhancer, retaining a pre-inactivation X chromosome state, and global reduction in DNA methylation and in H3K27me3 repressive chromatin mark deposition on developmental regulatory gene promoters. Upon withdrawal of 2i/LIF, naive mouse ES cells can drift towards a primed pluripotent state resembling that of the post-implantation epiblast. Although human ES cells share several molecular features with naive mouse ES cells, they also share a variety of epigenetic properties with primed murine epiblast stem cells (EpiSCs). These include predominant use of the proximal enhancer element to maintain OCT4 expression, pronounced tendency for X chromosome inactivation in most female human ES cells, increase in DNA methylation and prominent deposition of H3K27me3 and bivalent domain acquisition on lineage regulatory genes. The feasibility of establishing human ground state naive pluripotency in vitro with equivalent molecular and functional features to those characterized in mouse ES cells remains to be defined. Here we establish defined conditions that facilitate the derivation of genetically unmodified human naive pluripotent stem cells from already established primed human ES cells, from somatic cells through induced pluripotent stem (iPS) cell reprogramming or directly from blastocysts. The novel naive pluripotent cells validated herein retain molecular characteristics and functional properties that are highly similar to mouse naive ES cells, and distinct from conventional primed human pluripotent cells. This includes competence in the generation
Changing state structures: Outside in
Krasner,Stephen D.
2011-01-01
In explaining the development of institutional structures within states, social science analysis has focused on autochthonous factors and paid less attention to the way in which external factors, especially purposive agent-directed as opposed to more general environmental factors, can influence domestic authority structures. For international relations scholarship, this lacunae is particularly troubling or perhaps, just weird. If the international system is anarchical, then political leaders ...
Changing state structures: Outside in
Stephen D. Krasner
2011-01-01
In explaining the development of institutional structures within states, social science analysis has focused on autochthonous factors and paid less attention to the way in which external factors, especially purposive agent-directed as opposed to more general environmental factors, can influence domestic authority structures. For international relations scholarship, this lacunae is particularly troubling or perhaps, just weird. If the international system is anarchical, then political leaders ...
E2 transitions between excited single-phonon states: Role of ground-state correlations
Energy Technology Data Exchange (ETDEWEB)
Kamerdzhiev, S. P. [National Research Centre Kurchatov Institute (Russian Federation); Voitenkov, D. A., E-mail: dvoytenkov@ippe.ru [Institute for Physics and Power Engineering (Russian Federation)
2016-11-15
The probabilities for E2 transitions between low-lying excited 3{sup −} and 5{sup −} single-phonon states in the {sup 208}Pb and {sup 132}Sn magic nuclei are estimated on the basis of the theory of finite Fermi systems. The approach used involves a new type of ground-state correlations, that which originates from integration of three (rather than two, as in the random-phase approximation) single-particle Green’s functions. These correlations are shown to make a significant contribution to the probabilities for the aforementioned transitions.
Directory of Open Access Journals (Sweden)
Gulshat Tavkil’evna Shavalieva
2016-02-01
Full Text Available This article deals with the peculiarities of structural and functional organization of mental states of three age groups’ respondents. Depending on the degree of exposure in primary school children, adolescents, and adults similar in nature mental states, but different in their stability and structure are observed. It was found that children with different levels of mental development of a completely different operating parameters of the states – mental proces-ses, physiological reactivity, feelings and behavior. The specifics of the states and the reliefs showed different levels of mental activity of children of three age groups. The structural and functional organization of mental states to identify the different structures of blocks, their interconnectivity, and they differ in the degree of involvement of the parameters of mental states to each other. Each group revealed a different level of mental activity. The differences in the mechanisms of perception of children of three age groups depending on the level of mental development.The aim is to study the features of mental conditions of «school age» children, their structural and functional organization of the perception of the artistic image «Before the Wedding» picture of the famous Russian artist F.S. Zhuravlev’s «Before the Wedding». Identification of the mechanisms of perception of the image and the features state structures of subjects.Method and methodology of work. Research carried out on the basis of a systematic methodology and the theory of activity developed by Vygotsky, Leontiev, Luria and A. Brushlinskii subject approach, SL Rubinstein and also theoretical principles and provisions of the concept of mental conditions of the person (A.O. Prohorov and concepts of color (J.W. Go-ethe, P.V. Yanshin et al.. The material of the study served as a theoretical analysis of the general and special literature on the perception of color and artistic images
1 and 2 transitions in the ground-state configuration of atomic manganese
Indian Academy of Sciences (India)
S Kabakçi; B Karaçoban Usta; L Özdemir
2015-10-01
Using the multiconfiguration Hartree–Fock approximation within the framework of the Breit–Pauli Hamiltonian (MCHF+BP) and the relativistic Hartree–Fock (HFR) approximation, we have calculated the forbidden transition (1 and 2) parameters such as transition energies, logarithmic weighted oscillator strengths and transition probabilities between the fine-structure levels in the ground-state configuration of 3d5 4s2 for atomic manganese (Mn I, Z =25). A discussion of these calculations for manganese using MCHF+BP and HFR methods is given here.
Status Report: A Detector for Measuring the Ground State Hyperfine Splitting of Antihydrogen
Kolbinger, Bernadette
2016-01-01
The ASACUSA (Atomic Spectroscopy And Collisions Using Slow Antiprotons) collaboration at the Antiproton Decelerator at CERN aims to measure the ground state hyperfine structure of antihydrogen. A Rabi-like spectrometer line has been built for this purpose. A detector for counting antihydrogen is located at the end of the beam line. This contribution will focus on the tracking detector, whose challenging task it is to discriminate between background events and antiproton annihilations originating from antihydrogen atoms which are produced only in small amounts.
Studies on the Magnetic Ground State of a Spin Möbius Strip.
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.
Ground State Geometries of Polyacetylene Chains from Many-Particle Quantum Mechanics.
Barborini, Matteo; Guidoni, Leonardo
2015-09-08
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.
U.S. Geological Survey, Department of the Interior — This digital dataset defines the surface traces of regional geologic structures designated as potential ground-water flow barriers in an approximately 45,000...
U.S. Geological Survey, Department of the Interior — This digital dataset defines the surface traces of regional geologic structures designated as potential ground-water flow barriers in an approximately 45,000...
Ground State of a Two-Electron Quantum Dot with a Gaussian Confining Potential
Institute of Scientific and Technical Information of China (English)
XIE Wen-Fang
2006-01-01
We investigate the ground-state properties of a two-dimensional two-electron quantum dot with a Gaussian confining potential under the influence of perpendicular homogeneous magnetic field. Calculations are carried out by using the method of numerical diagonalization of Hamiltonian matrix within the effective-mass approximation. A ground-state behaviour (singlet→triplet state transitions) as a function of the strength of a magnetic field has been found. It is found that the dot radius R of the Gaussian potential is important for the ground-state transition and the feature of ground-state for the Gaussian potential quantum dot (QD), and the parabolic potential QDs are similar when R is larger. The larger the quantum dot radius, the smaller the magnetic field for the singlet-triplet transition of the ground-state of two interacting electrons in the Gaussian quantum dot.
Ground state of the U2Mo compound: Physical properties of the Ω-phase
Losada, E. L.; Garcés, J. E.
2016-10-01
Using ab initio calculations, unexpected structural instability was recently found in the ground state of the U2 Mo compound. Instead of the unstable I4/mmm and the Pmmn structures, in this work the P6/mmm (#191) space group, usually called Ω-phase, is proposed as the fundamental state. Total energy calculations using Wien2k code slightly favoured the last structure. Electronic and elastic properties are studied in this work in order to characterize the physical properties of this new phase. The stability of the Ω-phase is studied by means of its elastic constants calculation and phonon dispersion spectrum. Analysis of isotropic indices shows that the new phase is a ductile material with a minimal degree of anisotropy, suggesting that U2 Mo in the P6/mmm structure is an elastic isotropic material. Analysis of charge density, density of electronic states (DOS) and the character of the bands revealed a high level of hybridization between d-molybdenum electronic states and d- and f-uranium ones.
Structure of the phonon vacuum state
Mishev, S
2012-01-01
The action of the long-range residual force on the the expectation value of observables in the nuclear ground-states is evaluated by finding optimal values for the coefficients of the canonical transformation which connects the phonon vacuum state with the (quasi-)particle ground-state. After estimating the improvements over the predictions of the independent particle approximation we compare the ground-state wave functions obtained using the presented approach with those obtained using the conventional random phase approximation (RPA) and its extended version. The problem with overbinding of the nuclear ground state calculated using the RPA is shown to be removed if one sticks to the prescriptions of the present approach. The reason being that the latter conforms to the original variational formulation. Calculations are performed within the two-level Lipkin model in which we present results for the binding energies.
Directory of Open Access Journals (Sweden)
Kotaro eKojima
2016-01-01
Full Text Available The double impulse is introduced as a substitute of the fling-step near-fault ground motion. A closed-form solution of the elastic-plastic response of a structure on compliant (flexible ground by the ‘critical double impulse’ is derived for the first time based on the solution for the corresponding structure with fixed base. As in the case of fixed-base model, only the free-vibration appears under such double impulse and the energy approach plays an important role in the derivation of the closed-form solution of a complicated elastic-plastic response on compliant ground. It is remarkable that no iteration is needed in the derivation of the critical elastic-plastic response. It is shown via the closed-form expression that, in the case of a smaller input level of double impulse to the structural strength, as the ground stiffness becomes larger, the maximum plastic deformation becomes larger. On the other hand, in the case of a larger input level of double impulse to the structural strength, as the ground stiffness becomes smaller, the maximum plastic deformation becomes larger. The criticality and validity of the proposed theory are investigated through the comparison with the response analysis to the corresponding one-cycle sinusoidal input as a representative of the fling-step near-fault ground motion. The applicability of the proposed theory to actual recorded pulse-type ground motions is also discussed.
Revised Iterative Solution of Ground State of Double-Well Potential
Institute of Scientific and Technical Information of China (English)
ZHAO Wei-Qin
2005-01-01
The revised new iterative method for solving the ground state of Schrodinger equation is deduced. Based on Green functions defined by quadratures along a single trajectory this iterative method is applied to solve the ground state of the double-well potential. The result is compared to the one based on the original iterative method. The limitation of the asymptotic expansion is also discussed.
Ground state solutions for nonlinear fractional Schrodinger equations involving critical growth
Directory of Open Access Journals (Sweden)
Hua Jin
2017-03-01
Full Text Available This article concerns the ground state solutions of nonlinear fractional Schrodinger equations involving critical growth. We obtain the existence of ground state solutions when the potential is not a constant and not radial. We do not use the Ambrosetti-Rabinowitz condition, or the monotonicity condition on the nonlinearity.
Ground state correlations and mean field using the exp(S) method
Heisenberg, J H; Heisenberg, Jochen H.; Mihaila, Bogdan
1999-01-01
This document gives a detailed account of the terms used in the computation of the ground state mean field and the ground state correlations. While the general approach to this description is given in a separate paper (nucl-th/9802029) we give here the explicite expressions used.
The study of magnetization of the spin systm in the ground state
Institute of Scientific and Technical Information of China (English)
Jiang Wei; Wang Xi-Kun; Zhao Qiang
2006-01-01
Within the framework of the effective-field theory with self-spin correlations and the differential operator technique,the ground state magnetizations of the biaxial crystal field spin system on the honeycomb lattices have been studied.The influences of the biaxial crystal field on the magnetization in the ground state have been investigated in detail.
Improved lower bounds on the ground-state entropy of the antiferromagnetic Potts model.
Chang, Shu-Chiuan; Shrock, Robert
2015-05-01
We present generalized methods for calculating lower bounds on the ground-state entropy per site, S(0), or equivalently, the ground-state degeneracy per site, W=e(S(0)/k(B)), of the antiferromagnetic Potts model. We use these methods to derive improved lower bounds on W for several lattices.
Parniak, Michał; Wasilewski, Wojciech
2015-01-01
We demonstrate an interface between light coupled to transition between excited states of rubidium and long-lived ground-state atomic coherence. In our proof-of-principle experiment a non-linear process of four-wave mixing in an open-loop configuration is used to achieve light emission proportional to independently prepared ground-state atomic coherence. We demonstrate strong correlations between Raman light heralding generation of ground-state coherence and the new four-wave mixing signal. Dependance of the efficiency of the process on laser detunings is studied.
Zethrenes, Extended p -Quinodimethanes, and Periacenes with a Singlet Biradical Ground State
Sun, Zhe
2014-08-19
ConspectusResearchers have studied polycyclic aromatic hydrocarbons (PAHs) for more than 100 years, and most PAHs in the neutral state reported so far have a closed-shell electronic configuration in the ground state. However, recent studies have revealed that specific types of polycyclic hydrocarbons (PHs) could have a singlet biradical ground state and exhibit unique electronic, optical, and magnetic activities. With the appropriate stabilization, these new compounds could prove useful as molecular materials for organic electronics, nonlinear optics, organic spintronics, organic photovoltaics, and energy storage devices. However, before researchers can use these materials to design new devices, they need better methods to synthesize these molecules and a better understanding of the fundamental relationship between the structure and biradical character of these compounds and their physical properties. Their biradical character makes these compounds difficult to synthesize. These compounds are also challenging to physically characterize and require the use of various experimental techniques and theoretic methods to comprehensively describe their unique properties.In this Account, we will discuss the chemistry and physics of three types of PHs with a significant singlet biradical character, primarily developed in our group. These structures are zethrenes, Z-shaped quinoidal hydrocarbons; hydrocarbons that include a proaromatic extended p-quinodimethane unit; and periacenes, acenes fused in a peri-Arrangement. We used a variety of synthetic methods to prepare these compounds and stabilized them using both thermodynamic and kinetic approaches. We probed their ground-state structures by electronic absorption, NMR, ESR, SQUID, Raman spectroscopy, and X-ray crystallography and also performed density functional theory calculations. We investigated the physical properties of these PHs using various experimental methods such as one-photon absorption, two-photon absorption
Seismic Safety Program: Ground motion and structural response
Energy Technology Data Exchange (ETDEWEB)
1993-05-01
In 1964, John A. Blume & Associates Research Division (Blume) began a broad-range structural response program to assist the Nevada Operations Office of the US Atomic Energy Commission (AEC) in ensuring the continued safe conduct of underground nuclear detonation testing at the Nevada Test Site (NTS) and elsewhere. Blume`s long experience in earthquake engineering provided a general basis for the program, but much more specialized knowledge was required for the AEC`s purposes. Over the next 24 years Blume conducted a major research program to provide essential understanding of the detailed nature of the response of structures to dynamic loads such as those imposed by seismic wave propagation. The program`s results have been embodied in a prediction technology which has served to provide reliable advanced knowledge of the probable effects of seismic ground motion on all kinds of structures, for use in earthquake engineering and in building codes as well as for the continuing needs of the US Department of Energy`s Nevada Operations Office (DOE/NV). This report is primarily an accounting of the Blume work, beginning with the setting in 1964 and the perception of the program needs as envisioned by Dr. John A. Blume. Subsequent chapters describe the structural response program in detail and the structural prediction procedures which resulted; the intensive data acquisition program which, as is discussed at some length, relied heavily on the contributions of other consultant-contractors in the DOE/NV Seismic Safety Support Program; laboratory and field studies to provide data on building elements and structures subjected to dynamic loads from sources ranging from testing machines to earthquakes; structural response activities undertaken for testing at the NTS and for off-NTS underground nuclear detonations; and concluding with an account of corollary studies including effects of natural forces and of related studies on building response.
Nuclear structure with coherent states
Raduta, Apolodor Aristotel
2015-01-01
This book covers the essential features of a large variety of nuclear structure properties, both collective and microscopic in nature. Most of results are given in an analytical form thus giving deep insight into the relevant phenomena. Using coherent states as variational states, which allows a description in the classical phase space, or provides the generating function for a boson basis, is an efficient tool to account, in a realistic fashion, for many complex properties. A detailed comparison with all existing nuclear structure models provides readers with a proper framework and, at the same time, demonstrates the prospects for new developments. The topics addressed are very much of current concern in the field. The book will appeal to practicing researchers and, due to its self-contained account, can also be successfully read and used by new graduate students.
Stevenson, I C; Chen, Y P; Elliott, D S
2016-01-01
We report a newly observed photoassociation resonance in $^7$Li-$^{85}$Rb, a mixed $2(1) - 4(1)$ excited state, that spontaneously decays to the rovibronic ground state. This resonance between ultracold Li and Rb is the strongest ground state molecule-forming photoassociation line observed in LiRb, and forms deeply bound $X \\: ^1\\Sigma^+$ molecules in large numbers. The production rate of the $v=0 \\ J=0$ rovibrational ground state is $\\sim 1.5 \\times 10^{4}$ molecules/s.
The significant role of covalency in determining the ground state of cobalt phthalocyanines molecule
Directory of Open Access Journals (Sweden)
Jing Zhou
2016-03-01
Full Text Available To shed some light on the metal 3d ground state configuration of cobalt phthalocyanines system, so far in debate, we present an investigation by X-ray absorption spectroscopy (XAS at Co L2,3 edge and theoretical calculation. The density functional theory calculations reveal highly anisotropic covalent bond between central cobalt ion and nitrogen ligands, with the dominant σ donor accompanied by weak π-back acceptor interaction. Our combined experimental and theoretical study on the Co-L2,3 XAS spectra demonstrate a robust ground state of 2A1g symmetry that is built from 73% 3d7 character and 27% 3 d 8 L ¯ ( L ¯ denotes a ligand hole components, as the first excited-state with 2Eg symmetry lies about 158 meV higher in energy. The effect of anisotropic and isotropic covalency on the ground state was also calculated and the results indicate that the ground state with 2A1g symmetry is robust in a large range of anisotropic covalent strength while a transition of ground state from 2A1g to 2Eg configuration when isotropic covalent strength increases to a certain extent. Here, we address a significant anisotropic covalent effect of short Co(II-N bond on the ground state and suggest that it should be taken into account in determining the ground state of analogous cobalt complexes.
Systematics of ground state multiplets of atomic nuclei in the delta-interaction approach
Energy Technology Data Exchange (ETDEWEB)
Imasheva, L. T.; Ishkhanov, B. S.; Stepanov, M. E., E-mail: stepanov@depni.sinp.msu.ru [Moscow State University, Faculty of Physics (Russian Federation); Tretyakova, T. Yu. [Moscow State University, Skobeltsyn Institute of Nuclear Physics (Russian Federation)
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.
Institutional Grounds of State Regulation of Interrelation of Subjects of the Electric Energy Market
Directory of Open Access Journals (Sweden)
Koliesnichenko Anastasiia S.
2014-03-01
Full Text Available The article improves the theoretical and mathematical mechanism in order to put in order institutional grounds of state regulation of interrelations that appear between subjects of the energy market in the process of electric energy trade. The article establishes structural and logical links between institutional factors of economic development and those functions of the state, which the state regulation of interrelations of subjects of the electric energy market is based upon. Based on the evolution approach the article analyses institutional instruments of state regulation of interrelation of subjects of the electric energy market, which takes into account specific features of its operation, specific conditions of development and creates a scientific and methodical basis for formation of concepts, strategies and programmes of development of the market of electric energy at the state level. The article considers and offers ways of improvement of the regulatory and legal provision of the process of state regulation of inter-subject relations of participants of the electric energy market with the aim of increase of scientific justification of draft laws and taking into consideration urgent problems when improving and developing regulatory and legal acts.
Semilocal and Hybrid Density Embedding Calculations of Ground-State Charge-Transfer Complexes
Laricchia, S; Della Sala, F; 10.1063/1.4795825
2013-01-01
We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to assess the merits and limitations of the approach for this class of systems. The calculations are performed using both semilocal and hybrid exchange-correlation (XC) functionals. The results show that embedding calculations using semilocal XC functionals yield rather large deviations with respect to the corresponding supermolecular calculations. Due to a large error cancellation effect, however, they can often provide a relatively good description of the electronic structure of charge-transfer complexes, in contrast to supermolecular calculations performed at the same level of theory. On the contrary, when hybrid XC functionals are employed, both embedding and supermolecular calculations agree very well with each other and with the reference benchmark results. In conclusion, fo...
Exact spin-cluster ground states in a mixed diamond chain
Takano, Ken'Ichi; Suzuki, Hidenori; Hida, Kazuo
2009-09-01
The mixed diamond chain is a frustrated Heisenberg chain composed of successive diamond-shaped units with two kinds of spins of magnitudes S and S/2 ( S : integer). Ratio λ of two exchange parameters controls the strength of frustration. With varying λ , the Haldane state and several spin-cluster states appear as the ground state. A spin-cluster state is a tensor product of exact local eigenstates of cluster spins. We prove that a spin-cluster state is the ground state in a finite interval of λ . For S=1 , we numerically determine the total phase diagram consisting of five phases.
Spectroscopic determination of ground and excited state vibrational potential energy surfaces
Laane, Jaan
Far-infrared spectra, mid-infrared combination band spectra, Raman spectra, and dispersed fluorescence spectra of non-rigid molecules can be used to determine the energies of many of the quantum states of conformationally important vibrations such as out-of-plane ring modes, internal rotations, and molecular inversions in their ground electronic states. Similarly, the fluorescence excitation spectra of jet-cooled molecules, together with electronic absorption spectra, provide the information for determining the vibronic energy levels of electronic excited states. One- or two-dimensional potential energy functions, which govern the conformational changes along the vibrational coordinates, can be determined from these types of data for selected molecules. From these functions the molecular structures, the relative energies between different conformations, the barriers to molecular interconversions, and the forces responsible for the structures can be ascertained. This review describes the experimental and theoretical methodology for carrying out the potential energy determinations and presents a summary of work that has been carried out for both electronic ground and excited states. The results for the out-of-plane ring motions of four-, five-, and six-membered rings will be presented, and results for several molecules with unusual properties will be cited. Potential energy functions for the carbonyl wagging and ring modes for several cyclic ketones in their S1(n,pi*) states will also be discussed. Potential energy surfaces for the three internal rotations, including the one governing the photoisomerization process, will be examined for trans-stilbene in both its S0 and S1(pi,pi*) states. For the bicyclic molecules in the indan family, the two-dimensional potential energy surfaces for the highly interacting ring-puckering and ring-flapping motions in both the S0 and S1(pi,pi*) states have also been determined using all of the spectroscopic methods mentioned above
Directory of Open Access Journals (Sweden)
M.T. Khan
2014-08-01
Full Text Available The aim of the study is to practically implement the Defected Ground Structure (DGS based microstrip bandpass filter in an energy harvester circuit. DGS is widely used to bring about an enhancement in the characteristics of microwave circuits. The study of DGS is derived from the concept of Photonic/electromagnetic Band Gap (PBG structures but it is easier to design and fabricate and has an easier equivalent LC resonator circuit. In this study, DGS has been reviewed from all aspects such as comparing it with PBG, discussing in detail its unit, its structure and property according to various shapes and designs and its several advantages in microstrip filters. Although DGS has various advantages in the area of microwave power amplifier, Wilkinson power divider, microwave antennas, couplers, etc., it is extensively used in the design of microwave filter to achieve stopband effects, slow-wave effects, frequency adjustment etc. Finally a DGS based bandpass filter working at 900 MHz has been designed, fabricated and tested for implementation in an Energy Harvester circuit.
A remark on ground state of boundary Izergin-Korepin model
Kojima, Takeo
2011-01-01
We study the ground state of the boundary Izergin-Korepin model. The boundary Izergin-Korepin model is defined by so-called $R$-matrix and $K$-matrix for $U_q(A_2^{(2)})$ which satisfy Yang-Baxter equation and boundary Yang-Baxter equation respectively. The ground state associated with identity $K$-matrix $K(z)=id$ was constructed in earlier study [Yang and Zhang, Nucl.Phys.B596,495-(2001)]. We construct the free field realization of the ground state associated with nontrivial diagonal $K$-matrix.
Characterization of ground state entanglement by single-qubit operations and excitation energies
Giampaolo, S M; Illuminati, F; Verrucchi, P; Giampaolo, Salvatore M.; Illuminati, Fabrizio; Siena, Silvio De; Verrucchi, Paola
2006-01-01
We consider single-qubit unitary operations and study the associated excitation energies above the ground state of interacting quantum spins. We prove that there exists a unique operation such that the vanishing of the corresponding excitation energy determines a necessary and sufficient condition for the separability of the ground state. We show that the energy difference associated to factorization exhibits a monotonic behavior with the one-tangle and the entropy of entanglement, including non analiticity at quantum critical points. The single-qubit excitation energy thus provides an independent, directly observable characterization of ground state entanglement, and a simple relation connecting two universal physical resources, energy and nonlocal quantum correlations.
Efficient sympathetic motional ground-state cooling of a molecular ion
Wan, Yong; Wolf, Fabian; Schmidt, Piet O
2015-01-01
Cold molecular ions are promising candidates in various fields ranging from precision spectroscopy and test of fundamental physics to ultra-cold chemistry. Control of internal and external degrees of freedom is a prerequisite for many of these applications. Motional ground state cooling represents the starting point for quantum logic-assisted internal state preparation, detection, and spectroscopy protocols. Robust and fast cooling is crucial to maximize the fraction of time available for the actual experiment. We optimize the cooling rate of ground state cooling schemes for single $^{25}\\mathrm{Mg}^{+}$ ions and sympathetic ground state cooling of $^{24}\\mathrm{MgH}^{+}$. In particular, we show that robust cooling is achieved by combining pulsed Raman sideband cooling with continuous quench cooling. Furthermore, we experimentally demonstrate an efficient strategy for ground state cooling outside the Lamb-Dicke regime.
Ground-state energies of the nonlinear sigma model and the Heisenberg spin chains
Zhang, Shoucheng; Schulz, H. J.; Ziman, Timothy
1989-01-01
A theorem on the O(3) nonlinear sigma model with the topological theta term is proved, which states that the ground-state energy at theta = pi is always higher than the ground-state energy at theta = 0, for the same value of the coupling constant g. Provided that the nonlinear sigma model gives the correct description for the Heisenberg spin chains in the large-s limit, this theorem makes a definite prediction relating the ground-state energies of the half-integer and the integer spin chains. The ground-state energies obtained from the exact Bethe ansatz solution for the spin-1/2 chain and the numerical diagonalization on the spin-1, spin-3/2, and spin-2 chains support this prediction.
The B850/B875 Photosynthetic Complex Ground and Excited State are Both Coherent
Squire, R H; Rubio, A; Ingles, J R; Cunningham, W A
2016-01-01
A bacterial photosynthetic light harvesting complex PLHC absorbs a photon and transfers this energy almost perfectly at room temperature RT to a Reaction Center RC, where charge separation occurs. While there are a number of possible light absorbers involved in this process, our focus is the B850 and B875 complexes. We propose that the dominant feature of the ground states in the B850 ring and the B875 open chain are pseudo one dimensional metals due to each bacteriochlorophyll a BChl containing a coordinated magnesium ion Mg2+. The Mg ion structure undergoes a static Peierls distortion that results in symmetry breaking that changes the even spacing of the Mg/BChl molecules comprising the chains to the experimentally observed Mg/BChl dimers. The results are charge density waves CDW, one for each type of the two complexes that result in an energy gap in the single particle electronic spectrum and coherent phonon s spanning the entire rings. The ground state CDWs seem to have two functions the first is to form ...
Interfaces Supporting Surface Gap Soliton Ground States in the 1D Nonlinear Schroedinger Equation
Dohnal, Tomas; Plum, Michael; Reichel, Wolfgang
2012-01-01
We consider the problem of verifying the existence of $H^1$ ground states of the 1D nonlinear Schr\\"odinger equation for an interface of two periodic structures: $$-u" +V(x)u -\\lambda u = \\Gamma(x) |u|^{p-1}u \\ {on} \\R$$ with $V(x) = V_1(x), \\Gamma(x)=\\Gamma_1(x)$ for $x\\geq 0$ and $V(x) = V_2(x), \\Gamma(x)=\\Gamma_2(x)$ for $x1$. The article [T. Dohnal, M. Plum and W. Reichel, "Surface Gap Soliton Ground States for the Nonlinear Schr\\"odinger Equation," \\textit{Comm. Math. Phys.} \\textbf{308}, 511-542 (2011)] provides in the 1D case an existence criterion in the form of an integral inequality involving the linear potentials $V_{1},V_2$ and the Bloch waves of the operators $-\\tfrac{d^2}{dx^2}+V_{1,2}-\\lambda$. We choose here the classes of piecewise constant and piecewise linear potentials $V_{1,2}$ and check this criterion for a set of parameter values. In the piecewise constant case the Bloch waves are calculated explicitly and in the piecewise linear case verified enclosures of the Bloch waves are computed ...
The thermodynamic and ground state properties of the TIP4P water octamer.
Asare, E; Musah, A-R; Curotto, E; Freeman, David L; Doll, J D
2009-11-14
Several stochastic simulations of the TIP4P [W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983)] water octamer are performed. Use is made of the stereographic projection path integral and the Green's function stereographic projection diffusion Monte Carlo techniques, recently developed in one of our groups. The importance sampling for the diffusion Monte Carlo algorithm is obtained by optimizing a simple wave function using variational Monte Carlo enhanced with parallel tempering to overcome quasiergodicity problems. The quantum heat capacity of the TIP4P octamer contains a pronounced melting peak at 160 K, about 50 K lower than the classical melting peak. The zero point energy of the TIP4P water octamer is 0.0348+/-0.0002 hartree. By characterizing several large samples of configurations visited by both guided and unguided diffusion walks, we determine that both the TIP4P and the SPC [H. J. C. Berendsen, J. P. Postma, W. F. von Gunsteren, and J. Hermans, (Intermolecular Forces, Reidel, 1981). p. 331] octamer have a ground state wave functions predominantly contained within the D(2d) basin of attraction. This result contrasts with the structure of the global minimum for the TIP4P potential, which is an S(4) cube. Comparisons of the thermodynamic and ground-state properties are made with the SPC octamer as well.
Ground-state properties of two-dimensional quantum fluid helium and hydrogen mixtures
Um, C I; Oh, H G
1998-01-01
Using a variational Jastrow wavefunction extended to include a three-body correlation function and a hypernetted chain scheme with the contributions of elementary diagrams, we analyze the ground-state energies and the structural properties of two-dimensional H- sup 4 He and H sub 2 - sup 4 He mixtures. The mixtures are in equilibrium at a lower density compared to a pure sup 4 He system because of the large zero-point energies of the hydrogen atom and molecule. We evaluate the lowering of the ground-state energies as a function of the impurity concentration and total density of mixtures. Comparing the result with boson sup 3 He- sup 4 He mixtures, we show that the shifts of energy mainly come from the difference of the zero-point energies of the impurities rather than from the interatomic potentials.We also analyze the enthalpies to study the miscibility and conclude that boson-boson mixtures are completely phase separated in their equilibria.
Bhatnagar, Shashank; Mengesha, Yikdem
2013-01-01
In this work we have employed Bethe-Salpeter equation (BSE) under covariant instantaneous ansatz (CIA) to study electromagnetic decays of ground state equal mass vector mesons: $\\rho$, $\\omega$, $\\phi$, $\\psi$ and $Y$ through the process $V\\rightarrow\\gamma*\\rightarrow e^+ + e^-$. We employ the generalized structure of hadron-quark vertex function $\\Gamma$ which incorporates various Dirac structures from their complete set order-by-order in powers of inverse of meson mass. The electromagnetic decay constants for the above mesons are calculated using the leading order (LO) and the next-to-leading order (NLO) Dirac structures. The relevance of various Dirac structures in this calculation is studied.
A Rigorous Investigation on the Ground State of the Penson-Kolb Model
Institute of Scientific and Technical Information of China (English)
YANG Kai-Hua; TIAN Guang-Shan; HAN Ru-Qi
2003-01-01
By using either numerical calculations or analytical methods, such as the bosonization technique, the ground state of the Penson-Kolb model has been previously studied by several groups. Some physicists argued that, as far as the existence of superconductivity in this model is concerned, it is canonically equivalent to the negative-U Hubbard model.However, others did not agree. In the present paper, we shall investigate this model by an independent and rigorous approach. We show that the ground state of the Penson-Kolb model is nondegenerate and has a nonvanishing overlap with the ground state of the negative-U Hubbard model. Furthermore, we also show that the ground states of both the models have the same good quantum numbers and may have superconducting long-range order at the same momentum q ＝ 0. Our results support the equivalence between these models.
Bott periodicity for Z2 symmetric ground states of gapped free-fermion systems
Kennedy, Ricardo
2014-01-01
Building on the symmetry classification of disordered fermions, we give a proof of the proposal by Kitaev, and others, for a "Bott clock" topological classification of free-fermion ground states of gapped systems with symmetries. Our approach differs from previous ones in that (i) we work in the standard framework of Hermitian quantum mechanics over the complex numbers, (ii) we directly formulate a mathematical model for ground states rather than spectrally flattened Hamiltonians, and (iii) we use homotopy-theoretic tools rather than K-theory. Key to our proof is a natural transformation that squares to the standard Bott map and relates the ground state of a d-dimensional system in symmetry class s to the ground state of a (d+1)-dimensional system in symmetry class s+1. This relation gives a new vantage point on topological insulators and superconductors.
Trajectory approach to the Schrödinger–Langevin equation with linear dissipation for ground states
Energy Technology Data Exchange (ETDEWEB)
Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw
2015-11-15
The Schrödinger–Langevin equation with linear dissipation is integrated by propagating an ensemble of Bohmian trajectories for the ground state of quantum systems. Substituting the wave function expressed in terms of the complex action into the Schrödinger–Langevin equation yields the complex quantum Hamilton–Jacobi equation with linear dissipation. We transform this equation into the arbitrary Lagrangian–Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation is simultaneously integrated with the trajectory guidance equation. Then, the computational method is applied to the harmonic oscillator, the double well potential, and the ground vibrational state of methyl iodide. The excellent agreement between the computational and the exact results for the ground state energies and wave functions shows that this study provides a synthetic trajectory approach to the ground state of quantum systems.
Exact ground-state phase diagrams for the spin-3/2 Blume Emery Griffiths model
Canko, Osman; Deviren, Bayram; Keskin, Mustafa
2008-05-01
We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and Jnon-uniform phases. We have also constructed the exact ground-state phase diagrams of the model on the triangular lattice and found 20 and 59 fundamental phase diagrams for J>0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found.
Vacuum polarization screening corrections to the ground state energy of two-electron ions
Artemiev, A N; Yerokhin, V A
1997-01-01
Vacuum polarization screening corrections to the ground state energy of two-electron ions are calculated in the range $Z=20-100$. The calculations are carried out for a finite nucleus charge distribution.
Precision study of ground state capture in the 14N(p,gamma)15O reaction
Marta, M; Gyurky, Gy; Bemmerer, D; Broggini, C; Caciolli, A; Corvisiero, P; Costantini, H; Elekes, Z; Fülöp, Z; Gervino, G; Guglielmetti, A; Gustavino, C; Imbriani, G; Junker, M; Kunz, R; Lemut, A; Limata, B; Mazzocchi, C; Menegazzo, R; Prati, P; Roca, V; Rolfs, C; Romano, M; Alvarez, C Rossi; Somorjai, E; Straniero, O; Strieder, F; Terrasi, F; Trautvetter, H P; Vomiero, A
2008-01-01
The rate of the hydrogen-burning carbon-nitrogen-oxygen (CNO) cycle is controlled by the slowest process, 14N(p,gamma)15O, which proceeds by capture to the ground and several excited states in 15O. Previous extrapolations for the ground state contribution disagreed by a factor 2, corresponding to 15% uncertainty in the total astrophysical S-factor. At the Laboratory for Underground Nuclear Astrophysics (LUNA) 400 kV accelerator placed deep underground in the Gran Sasso facility in Italy, a new experiment on ground state capture has been carried out at 317.8, 334.4, and 353.3 keV center-of-mass energy. Systematic corrections have been reduced considerably with respect to previous studies by using a Clover detector and by adopting a relative analysis. The previous discrepancy has been resolved, and ground state capture no longer dominates the uncertainty of the total S-factor.
Ground-state entanglement in a three-spin transverse Ising model with energy current
Institute of Scientific and Technical Information of China (English)
Zhang Yong; Liu Dan; Long Gui-Lu
2007-01-01
The ground-state entanglement associated with a three-spin transverse Ising model is studied. By introducing an energy current into the system, a quantum phase transition to energy-current phase may be presented with the variation of external magnetic field; and the ground-state entanglement varies suddenly at the critical point of quantum phase transition. In our model, the introduction of energy current makes the entanglement between any two qubits become maximally robust.
Expectation values of single-particle operators in the random phase approximation ground state.
Kosov, D S
2017-02-07
We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived a practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.
Ground-State Density Profiles of One-Dimensional Bose Gases with Anisotropic Transversal Confinement
Institute of Scientific and Technical Information of China (English)
HAO Ya-Jiang
2011-01-01
We investigate the ground-state density distributions of interacting one-dimensional Bose gases with anisotropic transversal confinement.Combining the exact ground state energy density of homogeneous bose gases with local density approximation,we determine the density distribution in each interacting regime for different anisotropic parameters.It is shown that the transversal anisotropic parameter changes the density distribution obviously,and the observed density profiles on each orientation exhibit a difference of a factor.
Hyperfine splitting of the dressed hydrogen atom ground state in non-relativistic QED
Amour, L
2010-01-01
We consider a spin-1/2 electron and a spin-1/2 nucleus interacting with the quantized electromagnetic field in the standard model of non-relativistic QED. For a fixed total momentum sufficiently small, we study the multiplicity of the ground state of the reduced Hamiltonian. We prove that the coupling between the spins of the charged particles and the electromagnetic field splits the degeneracy of the ground state.
Universal Wave Function Overlap and Universal Topological Data from Generic Gapped Ground States
2014-01-01
We propose a way -- universal wave function overlap -- to extract universal topological data from generic ground states of gapped systems in any dimensions. Those extracted topological data should fully characterize the topological orders with gapped or gapless boundary. For non-chiral topological orders in 2+1D, this universal topological data consist of two matrices, $S$ and $T$, which generate a projective representation of $SL(2,\\mathbb Z)$ on the degenerate ground state Hilbert space on ...
Expectation values of single-particle operators in the random phase approximation ground state
Kosov, D. S.
2017-02-01
We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived a practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.
Patterns of the ground states in the presence of random interactions: nucleon systems
Zhao, Y M; Shimizu, N; Ogawa, K; Yoshinaga, N; Scholten, O
2004-01-01
We present our results on properties of ground states for nucleonic systems in the presence of random two-body interactions. In particular we present probability distributions for parity, seniority, spectroscopic (i.e., in the laboratory framework) quadrupole moments and $\\alpha$ clustering in the ground states. We find that the probability distribution for the parity of the ground states obtained by a two-body random ensemble simulates that of realistic nuclei: positive parity is dominant in the ground states of even-even nuclei while for odd-odd nuclei and odd-mass nuclei we obtain with almost equal probability ground states with positive and negative parity. In addition we find that for the ground states, assuming pure random interactions, low seniority is not favored, no dominance of positive values of spectroscopic quadrupole deformation, and no sign of $\\alpha$-cluster correlations, all in sharp contrast to realistic nuclei. Considering a mixture of a random and a realistic interaction, we observe a sec...
Ground-State Phases of Anisotropic Mixed Diamond Chains with Spins 1 and 1/2
Hida, Kazuo
2014-11-01
The ground-state phases of anisotropic mixed diamond chains with spins 1 and 1/2 are investigated. Both single-site and exchange anisotropies are considered. We find the phases consisting of an array of uncorrelated spin-1 clusters separated by singlet dimers. Except in the simplest case where the cluster consists of a single S = 1 spin, this type of ground state breaks the translational symmetry spontaneously. Although the mechanism leading to this type of ground state is the same as that in the isotropic case, it is nonmagnetic or paramagnetic depending on the competition between two types of anisotropy. We also find the Néel, period-doubled Néel, Haldane, and large-D phases, where the ground state is a single spin cluster of infinite size equivalent to the spin-1 Heisenberg chain with alternating anisotropies. The ground-state phase diagrams are determined for typical sets of parameters by numerical analysis. In various limiting cases, the ground-state phase diagrams are determined analytically. The low-temperature behaviors of magnetic susceptibility and entropy are investigated to distinguish each phase by observable quantities. The relationship of the present model with the anisotropic rung-alternating ladder with spin-1/2 is also discussed.
Ehlers, Florian; Scholz, Mirko; Schimpfhauser, Jens; Bienert, Jürgen; Oum, Kawon; Lenzer, Thomas
2015-04-28
In recent work, we demonstrated that the S* signal of β-carotene observed in transient pump-supercontinuum probe absorption experiments agrees well with the independently measured steady-state difference absorption spectrum of vibrationally hot ground state molecules S0* in solution, recorded at elevated temperatures (Oum et al., Phys. Chem. Chem. Phys., 2010, 12, 8832). Here, we extend our support for this "vibrationally hot ground state model" of S* by experiments for the three terminally aldehyde-substituted carotenes β-apo-12'-carotenal, β-apo-4'-carotenal and 3',4'-didehydro-β,ψ-caroten-16'-al ("torularhodinaldehyde") which were investigated by ultrafast pump-supercontinuum probe spectroscopy in the range 350-770 nm. The apocarotenals feature an increasing conjugation length, resulting in a systematically shorter S1 lifetime of 192, 4.9 and 1.2 ps, respectively, in the solvent n-hexane. Consequently, for torularhodinaldehyde a large population of highly vibrationally excited molecules in the ground electronic state is quickly generated by internal conversion (IC) from S1 already within the first picosecond of relaxation. As a result, a clear S* signal is visible which exhibits the same spectral characteristics as in the aforementioned study of β-carotene: a pronounced S0 → S2 red-edge absorption and a "finger-type" structure in the S0 → S2 bleach region. The cooling process is described in a simplified way by assuming an initially formed vibrationally very hot species S0** which subsequently decays with a time constant of 3.4 ps to form a still hot S0* species which relaxes with a time constant of 10.5 ps to form S0 molecules at 298 K. β-Apo-4'-carotenal behaves in a quite similar way. Here, a single vibrationally hot S0* species is sufficient in the kinetic modeling procedure. S0* relaxes with a time constant of 12.1 ps to form cold S0. Finally, no S0* features are visible for β-apo-12'-carotenal. In that case, the S1 → S0 IC process is expected
Cell Evolutionary Algorithm: a New Optimization Method on Ground-State Energy of the Atomic
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
The purpose of this paper is to present a new general approach to solve ground-state energies of the double-electron systems in a uniform magnetic field, in which the basic element of evolution is the set in the solution space, rather than the point. The paper defines the Cell Evolutionary Algorithm, which imple-ments such a view of the evolution mechanism. First, the optimal set in which the optimal solution may be ob-tained. Then this approach applies the embedded search method to get the optimal solution. We tested this approach on the atomic structure, and the results show that it can improve not only the efficiency but also the accuracy of the calculations as it relates to this specific problem.
Alpha decay of {sup 184-224}Bi isotopes from the ground state and isomeric state
Energy Technology Data Exchange (ETDEWEB)
Santhosh, K.P.; Priyanka, B. [Kannur University, School of Pure and Applied Physics, Kerala (India)
2013-12-15
The {alpha} -decay half-lives for the favored and unfavored transitions of the isotopes of Bi (Z = 83) nuclei in the region 184 {<=}A {<=} 224, from both the ground state (g.s.) and the isomeric state (i.s.) have been studied systematically within the Coulomb and proximity potential model (CPPM). The half-lives have been evaluated using the experimental Q-values. The computed half-lives are compared with the experimental data and they are in good agreement. We have modified the assault frequency and redetermined the half-lives and they show a better agreement with the experimental value. The standard deviation of the logarithm of the half-life with the former assault frequency is found to be 1.234 and with the modified assault frequency, it is found to be 0.935. This reveals that the CPPM, with the modified deformation-dependent assault frequency is more apt for the alpha-decay studies. Using our model we could also demonstrate the influence of the N = 126, neutron shell closure in both parent and daughter nuclei on the alpha-decay half-lives. (orig.)
Probing ground and low-lying excited states for HIO{sub 2} isomers
Energy Technology Data Exchange (ETDEWEB)
Souza, Gabriel L. C. de [Departamento de Química, Universidade Federal de Mato Grosso, Cuiabá, Mato Grosso 78060-900 (Brazil); Instituto de Ciências Exatas e Tecnologia, Universidade Federal do Amazonas, Itacoatiara, Amazonas 69100-000 (Brazil); Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2 (Canada); Brown, Alex, E-mail: alex.brown@ualberta.ca [Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2 (Canada)
2014-12-21
We present a computational study on HIO{sub 2} molecules. Ground state properties such as equilibrium structures, relative energetics, vibrational frequencies, and infrared intensities were obtained for all the isomers at the coupled-cluster with single and double excitations as well as perturbative inclusion of triples (CCSD(T)) level of theory with the aug-cc-pVTZ-PP basis set and ECP-28-PP effective core potential for iodine and the aug-cc-pVTZ basis set for hydrogen and oxygen atoms. The HOIO structure is confirmed as the lowest energy isomer. The relative energies are shown to be HOIO < HOOI < HI(O)O. The HO(O)I isomer is only stable at the density functional theory (DFT) level of theory. The transition states determined show interconversion of the isomers is possible. In order to facilitate future experimental identification, vibrational frequencies are also determined for all corresponding deuterated species. Vertical excitation energies for the three lowest-lying singlet and triplet excited states were determined using the configuration interaction singles, time-dependent density functional theory (TD-DFT)/B3LYP, TD-DFT/G96PW91, and equation of motion-CCSD approaches with the LANL2DZ basis set plus effective core potential for iodine and the aug-cc-pVTZ basis set for hydrogen and oxygen atoms. It is shown that HOIO and HOOI isomers have excited states accessible at solar wavelengths (<4.0 eV) but these states have very small oscillator strengths (<2 × 10{sup −3})
Probing ground and low-lying excited states for HIO2 isomers
de Souza, Gabriel L. C.; Brown, Alex
2014-12-01
We present a computational study on HIO2 molecules. Ground state properties such as equilibrium structures, relative energetics, vibrational frequencies, and infrared intensities were obtained for all the isomers at the coupled-cluster with single and double excitations as well as perturbative inclusion of triples (CCSD(T)) level of theory with the aug-cc-pVTZ-PP basis set and ECP-28-PP effective core potential for iodine and the aug-cc-pVTZ basis set for hydrogen and oxygen atoms. The HOIO structure is confirmed as the lowest energy isomer. The relative energies are shown to be HOIO < HOOI < HI(O)O. The HO(O)I isomer is only stable at the density functional theory (DFT) level of theory. The transition states determined show interconversion of the isomers is possible. In order to facilitate future experimental identification, vibrational frequencies are also determined for all corresponding deuterated species. Vertical excitation energies for the three lowest-lying singlet and triplet excited states were determined using the configuration interaction singles, time-dependent density functional theory (TD-DFT)/B3LYP, TD-DFT/G96PW91, and equation of motion-CCSD approaches with the LANL2DZ basis set plus effective core potential for iodine and the aug-cc-pVTZ basis set for hydrogen and oxygen atoms. It is shown that HOIO and HOOI isomers have excited states accessible at solar wavelengths (<4.0 eV) but these states have very small oscillator strengths (<2 × 10-3).
Suo, Bingbing; Han, Huixian
2014-01-01
We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest states for four spin-orbit components 1/2, 3/2, 5/2, and 7/2 are calculated intensively to clarify the ground state of IrO. Our calculation suggests that the ground state is of 1/2 spin-orbit component, which is highly mixed with $^4\\Sigma^-$ and $^2\\Pi$ states in $\\Lambda-S$ notation. The two low-lying states of the 5/2 and 7/2 spin-orbit components are nearly degenerate with the ground state and locate only 234 and 260 cm$^{-1}$ above, respectively. The equilibrium bond length 1.712 \\AA \\ and harmonic vibrational frequency 903 cm$^{-1}$ of the 5/2 spin-orbit component are close to the experimental measurement of 1.724 \\AA \\ and 909 cm$^{-1}$, which suggests the 5/2 state should be the low-lying state contributed to spectra in experimental study. Moreover, the electronic states that give rise to the observed trans...
Ordered ground states of metallic hydrogen and deuterium
Ashcroft, N. W.
1981-01-01
The physical attributes of some of the more physically distinct ordered states of metallic hydrogen and metallic deuterium at T = 0 and nearby are discussed. The likelihood of superconductivity in both is considered with respect to the usual coupling via the density fluctuations of the ions.
Splitting of ISGMR strength in the light-mass nucleus $^{24}$Mg due to ground-state deformation
Gupta, Y K; Matta, J T; Patel, D; Peach, T; Hoffman, J; Yoshida, K; Itoh, M; Fujiwara, M; Hara, K; Hashimoto, H; Nakanishi, K; Yosoi, M; Sakaguchi, H; Terashima, S; Kishi, S; Murakami, T; Uchida, M; Yasuda, Y; Akimune, H; Kawabata, T; Harakeh, M N
2015-01-01
The isoscalar giant monopole resonance (ISGMR) strength distribution in $^{24}$Mg has been determined from background-free inelastic scattering of 386-MeV $\\alpha$ particles at extreme forward angles, including 0$^{\\circ}$. The ISGMR strength distribution has been observed for the first time to have a two-peak structure in a light-mass nucleus. This splitting of ISGMR strength is explained well by microscopic theory in terms of the prolate deformation of the ground state of $^{24}$Mg.
Delin, Geoffrey N.; Risser, Dennis W.
2007-01-01
Increased demands on water resources by a growing population and recent droughts have raised awareness about the adequacy of ground-water resources in humid areas of the United States. The spatial and temporal variability of ground-water recharge are key factors that need to be quantified to determine the sustainability of ground-water resources. Ground-water recharge is defined herein as the entry into the saturated zone of water made available at the water-table surface, together with the associated flow away from the water table within the saturated zone (Freeze and Cherry, 1979). In response to the need for better estimates of ground-water recharge, the Ground-Water Resources Program (GWRP) of the U.S. Geological Survey (USGS) began an initiative in 2003 to estimate ground-water recharge rates in the relatively humid areas of the United States.
Bandyopadhyay, Subhajit; Roy, Saswata
2014-01-01
This paper describes an inexpensive experiment to determine the carbonyl stretching frequency of an organic keto compound in its ground state and first electronic excited state. The experiment is simple to execute, clarifies some of the fundamental concepts of spectroscopy, and is appropriate for a basic spectroscopy laboratory course. The…
Bandyopadhyay, Subhajit; Roy, Saswata
2014-01-01
This paper describes an inexpensive experiment to determine the carbonyl stretching frequency of an organic keto compound in its ground state and first electronic excited state. The experiment is simple to execute, clarifies some of the fundamental concepts of spectroscopy, and is appropriate for a basic spectroscopy laboratory course. The…
Degenerate ground states and multiple bifurcations in a two-dimensional q-state quantum Potts model.
Dai, Yan-Wei; Cho, Sam Young; Batchelor, Murray T; Zhou, Huan-Qiang
2014-06-01
We numerically investigate the two-dimensional q-state quantum Potts model on the infinite square lattice by using the infinite projected entangled-pair state (iPEPS) algorithm. We show that the quantum fidelity, defined as an overlap measurement between an arbitrary reference state and the iPEPS ground state of the system, can detect q-fold degenerate ground states for the Z_{q} broken-symmetry phase. Accordingly, a multiple bifurcation of the quantum ground-state fidelity is shown to occur as the transverse magnetic field varies from the symmetry phase to the broken-symmetry phase, which means that a multiple-bifurcation point corresponds to a critical point. A (dis)continuous behavior of quantum fidelity at phase transition points characterizes a (dis)continuous phase transition. Similar to the characteristic behavior of the quantum fidelity, the magnetizations, as order parameters, obtained from the degenerate ground states exhibit multiple bifurcation at critical points. Each order parameter is also explicitly demonstrated to transform under the Z_{q} subgroup of the symmetry group of the Hamiltonian. We find that the q-state quantum Potts model on the square lattice undergoes a discontinuous (first-order) phase transition for q=3 and q=4 and a continuous phase transition for q=2 (the two-dimensional quantum transverse Ising model).
Lim, Zhenglong
2015-11-12
Quinoidal π-conjugated polycyclic hydrocarbons have attracted intensive research interest due to their unique optical/electronic properties and possible magnetic activity, which arises from a thermally excited triplet state. However, there is still lack of fundamental understanding on the factors that determine the electronic ground states. Herein, by using quinoidal oligo(9,10-anthryl)s, it is demonstrated that both aromatic stabilisation and steric strain release play balanced roles in determining the ground states. Oligomers with up to four anthryl units were synthesised and their ground states were investigated by electronic absorption and electron spin resonance (ESR) spectroscopy, assisted by density functional theory (DFT) calculations. The quinoidal 9,10-anthryl dimer 1 has a closed-shell ground state, whereas the tri- (2) and tetramers (3) both have an open-shell diradical ground state with a small singlet-triplet gap. Such a difference results from competition between two driving forces: the large steric repulsion between the anthryl/phenyl units in the closed-shell quinoidal form that drives the molecule to a flexible open-shell diradical structure, and aromatic stabilisation due to the gain of more aromatic sextet rings in the closed-shell form, which drives the molecule towards a contorted quinoidal structure. The ground states of these oligomers thus depend on the overall balance between these two driving forces and show chain-length dependence. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Many-body Expanded Analytical Potential Energy Function for Ground State PuOH Molecule
Institute of Scientific and Technical Information of China (English)
LI Yue-Xun; GAO Tao; ZHU Zheng-He
2006-01-01
Using the density functional method B3LYP with relativistic effective core potential (RECP) for Pu atom, the low-lying excited states (4∑+, 6∑+, 8∑+) for three structures of PuOH molecule were optimized. The results show that the ground state is X6∑+of the linear Pu-O-H (C∞v), its corresponding equilibrium geometry and dissociation energy are RPu-O=0.20595 nm, RO-H=0.09581 nm and -8.68 eV, respectively. At the same time, two other metastable structures [PuOH (Cs) and H-Pu-O (C∞v)] were found. The analytical potential energy function has also been derived for whole range using the many-body expansion method. This potential energy function represents the considerable topographical features of PuOH molecule in detail, which is adequately accurate in the whole potential surface and can be used for the molecular reaction dynamics research.
Tillman, Fred D; Leake, Stanley A.; Flynn, Marilyn E.; Cordova, Jeffrey T.; Schonauer, Kurt T.; Dickinson, Jesse E.
2008-01-01
Monitoring the status and trends in the availability of the Nation's ground-water supplies is important to scientists, planners, water managers, and the general public. This is especially true in the semiarid to arid southwestern United States where rapid population growth and limited surface-water resources have led to increased use of ground-water supplies and water-level declines of several hundred feet in many aquifers. Individual well observations may only represent aquifer conditions in a limited area, and wells may be screened over single or multiple aquifers, further complicating single-well interpretations. Additionally, changes in ground-water conditions may involve time scales ranging from days to many decades, depending on the timing of recharge, soil and aquifer properties, and depth to the water table. The lack of an easily identifiable ground-water property indicative of current conditions, combined with differing time scales of water-level changes, makes the presentation of ground-water conditions a difficult task, particularly on a regional basis. One approach is to spatially present several indicators of ground-water conditions that address different time scales and attributes of the aquifer systems. This report describes several methods and indicators for presenting differing aspects of ground-water conditions using water-level observations in existing data-sets. The indicators of ground-water conditions developed in this study include areas experiencing water-level decline and water-level rise, recent trends in ground-water levels, and current depth to ground water. The computer programs written to create these indicators of ground-water conditions and display them in an interactive geographic information systems (GIS) format are explained and results illustrated through analyses of ground-water conditions for selected alluvial basins in the Lower Colorado River Basin in Arizona.
The ground electronic state of KCs studied by Fourier transform spectroscopy
Ferber, R.; Klincare, I.; Nikolayeva, O.; Tamanis, M.; Knöckel, H.; Tiemann, E.; Pashov, A.
2008-06-01
We present here the first analysis of laser induced fluorescence (LIF) of the KCs molecule obtaining highly accurate data and perform a direct potential construction for the X 1Σ+ ground state in a wide range of internuclear distances. KCs molecules were produced by heating a mixture of K and Cs metals in a heat pipe at a temperature of about 270 °C. KCs fluorescence was induced by different laser sources: the 454.5, 457.9, 465.8, and 472.7 nm lines of an Ar+ laser, a dye laser with Rhodamine 6G dye (excitation at around 16 870 cm-1), and 850 and 980 nm diode lasers (11 500-11 900 and 10 200-10 450 cm-1 tuning ranges, respectively). The LIF to the ground state was recorded by a Bruker IFS-125HR Fourier transform spectrometer with a spectral resolution of 0.03 cm-1. Particularly, by applying the 850 nm laser diode we were able to observe LIF progressions to very high vibrational levels of the ground state close to the dissociation limit. The present data field contains 7226 term values for the ground state X 1Σ+ and covers a range from v''=0 to 97 with J'' varying from 12 to 209. More than 10 000 fluorescence lines were used to fit the ground state potential energy curve via the inverted perturbation approach procedure. The present empirical potential extends up to approximately 12.6 A˚ and covers more than 99% of the potential well depth, it describes most of the spectral lines with an accuracy of about 0.003 cm-1 and yields a dissociation energy of 4069.3+/-1.5 cm-1 for the ground state X 1Σ+. First observations of the triplet ground state a 3Σ+ of KCs are presented, and preliminary values of few main molecular constants could be derived.
Mandrà, Salvatore; Zhu, Zheng; Katzgraber, Helmut G.
2017-02-01
We study the performance of the D-Wave 2X quantum annealing machine on systems with well-controlled ground-state degeneracy. While obtaining the ground state of a spin-glass benchmark instance represents a difficult task, the gold standard for any optimization algorithm or machine is to sample all solutions that minimize the Hamiltonian with more or less equal probability. Our results show that while naive transverse-field quantum annealing on the D-Wave 2X device can find the ground-state energy of the problems, it is not well suited in identifying all degenerate ground-state configurations associated with a particular instance. Even worse, some states are exponentially suppressed, in agreement with previous studies on toy model problems [New J. Phys. 11, 073021 (2009), 10.1088/1367-2630/11/7/073021]. These results suggest that more complex driving Hamiltonians are needed in future quantum annealing machines to ensure a fair sampling of the ground-state manifold.
Three-body problem in 3D space: ground state, (quasi)-exact-solvability
Turbiner, Alexander V; Escobar-Ruiz, Adrian M
2016-01-01
We study aspects of the quantum and classical dynamics of a $3$-body system in 3D space with interaction depending only on mutual distances. The study is restricted to solutions in the space of relative motion which are functions of mutual distances only. It is shown that the ground state (and some other states) in the quantum case and the planar trajectories in the classical case are of this type. The quantum (and classical) system for which these states are eigenstates is found and its Hamiltonian is constructed. It corresponds to a three-dimensional quantum particle moving in a curved space with special metric. The kinetic energy of the system has a hidden $sl(4,R)$ Lie (Poisson) algebra structure, alternatively, the hidden algebra $h^{(3)}$ typical for the $H_3$ Calogero model. We find an exactly solvable three-body generalized harmonic oscillator-type potential as well as a quasi-exactly-solvable three-body sextic polynomial type potential.
Theoretical investigation of the ground and low-lying excited states of nickel carbide, NiC.
Tzeli, Demeter; Mavridis, Aristides
2007-05-21
The electronic structure and bonding of 19 states of the diatomic nickel carbide (NiC) has been studied by multireference methods. Potential energy curves have been constructed for all states, whereas for the three lowest states of symmetries X (1)Sigma(+), a (3)Pi, and A (1)Pi well separated from the rest of the states, special attention was paid through the use of very large basis sets and the calculation of core-valence correlation and scalar relativistic effects. The recommended binding energies for these states are 91, 67, and 54 kcal/mol with respect to the ground state atoms. Our results in general can be considered in fair agreement with the limited experimental findings.
Ground State Transitions in Vertically Coupled Four-Layer Single Electron Quantum Dots
Institute of Scientific and Technical Information of China (English)
WANGAn-Mei; XIEWen-Fang
2005-01-01
We study a four-electron system in a vertically coupled four-layer quantum dot under a magnetic field by the exact diagonalization of the Hamiltonian matr/x. We find that discontinuous ground-state energy transitions are induced by an external magnetic field. We find that dot-dot distance and electron-electron interaction strongly affect the low-lying states of the coupled quantum dots. The inter-dot correlation leads to some sequences of possible disappearances of ground state transitions, which are present for uncoupled dots.
Ground State Transitions in Vertically Coupled Four-Layer Single Electron Quantum Dots
Institute of Scientific and Technical Information of China (English)
WANG An-Mei; XIE Wen-Fang
2005-01-01
We study a four-electron system in a vertically coupled four-layer quantum dot under a magnetic field by the exact diagonalization of the Hamiltonian matrix. We find that discontinuous ground-state energy transitions are induced by an external magnetic field. We find that dot-dot distance and electron-electron interaction strongly affect the low-lying states of the coupled quantum dots. The inter-dot correlation leads to some sequences of possible disappearances of ground state transitions, which are present for uncoupled dots.
Vacuum polarization in the ground states of bi-muonic helium atoms
Frolov, Alexei M.
2004-11-01
The energies and bound-state properties of the bi-muonic helium-3 and helium-4 atoms in their ground 11(S = 0)-states are determined to very high accuracy. It is shown that the lowest order QED (and relativistic) effects play a significantly larger role in the case of bi-muonic 3Heμ2 and 4Heμ2 atoms than in the two-electron He-atoms. In particular, the effect of vacuum polarization and corresponding energy shifts for the ground 11(S = 0)-states in the bi-muonic helium-3 and helium-4 atoms have been evaluated.
Spin-Orbit Coupling Controlled J =3 /2 Electronic Ground State in 5 d3 Oxides
Taylor, A. E.; Calder, S.; Morrow, R.; Feng, H. L.; Upton, M. H.; Lumsden, M. D.; Yamaura, K.; Woodward, P. M.; Christianson, A. D.
2017-05-01
Entanglement of spin and orbital degrees of freedom drives the formation of novel quantum and topological physical states. Here we report resonant inelastic x-ray scattering measurements of the transition metal oxides Ca3 LiOsO6 and Ba2 YOsO6 , which reveals a dramatic spitting of the t2 g manifold. We invoke an intermediate coupling approach that incorporates both spin-orbit coupling and electron-electron interactions on an even footing and reveal that the ground state of 5 d3-based compounds, which has remained elusive in previously applied models, is a novel spin-orbit entangled J =3 /2 electronic ground state. This work reveals the hidden diversity of spin-orbit controlled ground states in 5 d systems and introduces a new arena in the search for spin-orbit controlled phases of matter.
Yoon, Jungjoo; Mirica, Liviu M; Stack, T Daniel P; Solomon, Edward I
2004-10-06
The magnetic and electronic properties of a spin-frustrated ground state of an antiferromagnetically coupled 3-fold symmetric trinuclear copper complex (TrisOH) is investigated using a combination of variable-temperature variable-field magnetic circular dichroism (VTVH MCD) and powder/single-crystal EPR. Direct evidence for a low-lying excited S = (1)/(2) state from the zero-field split ground (2)E state is provided by the nonlinear dependence of the MCD intensity on 1/T and the nesting of the VTVH MCD isotherms. A consistent zero-field splitting (Delta) value of approximately 65 cm(-1) is obtained from both approaches. In addition, the strong angular dependence of the single-crystal EPR spectrum, with effective g-values from 2.32 down to an unprecedented 1.2, requires in-state spin-orbit coupling of the (2)E state via antisymmetric exchange. The observable EPR intensities also require lowering of the symmetry of the trimer structure, likely reflecting a magnetic Jahn-Teller effect. Thus, the Delta of the ground (2)E state is shown to be governed by the competing effects of antisymmetric exchange (G = 36.0 +/- 0.8 cm(-1)) and symmetry lowering (delta = 17.5 +/- 5.0 cm(-1)). G and delta have opposite effects on the spin distribution over the three metal sites where the former tends to delocalize and the latter tends to localize the spin of the S(tot) = (1)/(2) ground state on one metal center. The combined effects lead to partial delocalization, reflected by the observed EPR parallel hyperfine splitting of 74 x 10(-4) cm(-1). The origin of the large G value derives from the efficient superexchange pathway available between the ground d(x2-y2) and excited d(xy) orbitals of adjacent Cu sites, via strong sigma-type bonds with the in-plane p-orbitals of the bridging hydroxy ligands. This study provides significant insight into the orbital origin of the spin Hamiltonian parameters of a spin-frustrated ground state of a trigonal copper cluster.
Configuration space Faddeev calculations. I. Triton ground state properties
Payne, G. L.; Friar, J. L.; Gibson, B. F.; Afnan, I. R.
1980-08-01
The formulation of Faddeev-type equations in configuration space is discussed. Numerical solutions are obtained using splines and the method of orthogonal collocation. Triton observables and wave-function probabilities are calculated for s-wave NN interaction models of Malfliet and Tjon and the tensor force model of Reid. Comparison with previously published triton results is made; our full five-channel results for the Reid soft-core potential are in excellent agreement with those obtained by Afnan and Birrell using separable expansion methods. NUCLEAR STRUCTURE 3H, Faddeev calculations configuration space.
Seismic Responses of Asymmetric Base-Isolated Structures under Near-Fault Ground Motion
Institute of Scientific and Technical Information of China (English)
YE Kun; LI Li; FANG Qin-han
2008-01-01
An inter-story shear model of asymmetric base-isolated structures incorporating deformation of each isolation bearing was built, and a method to simultaneously simulate bi-directional near-fault and far-field ground motions was proposed. A comparative study on the dynamic responses of asymmetric base-isolated structures under near-fault and far-field ground motions were conducted to investigate the effects of eccentricity in the isolation system and in the superstructures, the ratio of the uncoupled torsional to lateral frequency of the superstructure and the pulse period of near-fault ground motions on the nonlinear seismic response of asymmetric base-isolated structures. Numerical results show that eccentricity in the isolation system makes asymmetric base-isolated structure more sensitive to near-fault ground motions, and the pulse period of near-fault ground motions plays an import role in governing the seismic responses of asymmetric base-isolated structures.
Matsumoto, Mai; Shiba, Yukio; Watanabe, Kazuaki
This paper discusses the applicability of ground response acceleration method to seismic analysis for deep vertical underground structures. To examine the applicability, an analysis of relationships between response of ground and the shaft was conducted. It was found from the analysis that vertical axial stress of the shaft was not correspond with shear stress of ground. Accordingly, it was concluded that the axial stress was not evaluated correctly by the existing method. Therefore, to extend the applicability of the method, ground responses correlated with the axial stress were analyzed and a new method using these ground responses was proposed.
Democratic Republic of Congo A Fertile Ground for Instability in the Great Lakes Region States
2017-06-09
DEMOCRATIC REPUBLIC OF CONGO-A FERTILE GROUND FOR INSTABILITY IN THE GREAT LAKES REGION STATES A thesis presented to the Faculty of...From - To) AUG 2016 – JUNE 2017 4. TITLE AND SUBTITLE Democratic Republic of Congo-A Fertile Ground for Instability in the Great Lakes Region ...caused instability and chaos in the eastern provinces of the Congo, known as the Great Lakes Region . The DRC holds a strategic geographical position
Isomeric and ground-state decay of $^{215}$Bi
Kurpeta, J; Andreyev, A N; Äystö, J; De Smet, A; De Witte, H; Evensen, A H; Fedosseev, V; Franchoo, S; Górska, M; Grawe, H; Huhta, M; Huyse, M; Janas, Z; Jokinen, A; Karny, M; Kugler, E; Kurcewicz, W; Köster, U; Lettry, Jacques; Nieminen, A; Partes, K; Ramdhane, M; Ravn, H L; Rykaczewski, K; Szerypo, J; Van de Vel, K; Van Duppen, P; Weissman, L; Walter, G; Wöhr, A
2003-01-01
A new high-spin isomer in /sup 215/Bi, with a half-life of 36.9(6) s, has been identified at the PSB-ISOLDE on-line mass separator using the pulsed-release technique combined with the element selective RILIS source. A decay scheme of /sup 215m/Bi was constructed and complemented with the low-spin structure observed in /sup 215g/Bi decay. The population of a cascade on top of the ( nu g/sub 9/2/)/sub 9/2+//sup 5/ level in /sup 215/Po provides evidence for Gamow-Teller beta -decay of the high-spin /sup 215/Bi isomer. (15 refs).
Chiral extrapolations and strangeness in the baryon ground states
Lutz, Matthias F M
2013-01-01
We review the quark-mass dependence of the baryon octet and decuplet masses as obtained from recent lattice simulations of the BMW, PACS-CS, LHPC, HSC and QCDSF-UKQCD groups. Our discussion relies on the relativistic chiral Lagrangian and large-$N_c$ sum rule estimates of the counter terms relevant for the baryon masses at N$^3$LO. A partial summation is implied by the use of physical baryon and meson masses in the one-loop contributions to the baryon self energies. In our analysis the physical masses are reproduced exactly by means of a suitable set of linear constraints. A quantitative and simultaneous description of all lattice results is achieved in terms of a six parameter fit, where the symmetry conserving counter term that are relevant at N$^3$LO are not yet being used. For pion masses larger than 300 MeV there appears to be an approximate linear pion-mass dependence of all octet and decuplet baryon masses. We discuss the pion- and strangeness sigma terms of the baryon octet states.
Mitigating ground vibration by periodic inclusions and surface structures
DEFF Research Database (Denmark)
Andersen, Lars Vabbersgaard; Bucinskas, Paulius; Persson, Peter
2016-01-01
Ground vibration from traffic is a source of nuisance in urbanized areas. Trenches and wave barriers can provide mitigation of vibrations, but single barriers need to have a large depth to be effective-especially in the low-frequency range relevant to traffic-induced vibration. Alternatively, per...
Schmidt, Matthew; Constable, Steve; Ing, Christopher; Roy, Pierre-Nicholas
2014-06-21
We developed and studied the implementation of trial wavefunctions in the newly proposed Langevin equation Path Integral Ground State (LePIGS) method [S. Constable, M. Schmidt, C. Ing, T. Zeng, and P.-N. Roy, J. Phys. Chem. A 117, 7461 (2013)]. The LePIGS method is based on the Path Integral Ground State (PIGS) formalism combined with Path Integral Molecular Dynamics sampling using a Langevin equation based sampling of the canonical distribution. This LePIGS method originally incorporated a trivial trial wavefunction, ψT, equal to unity. The present paper assesses the effectiveness of three different trial wavefunctions on three isotopes of hydrogen for cluster sizes N = 4, 8, and 13. The trial wavefunctions of interest are the unity trial wavefunction used in the original LePIGS work, a Jastrow trial wavefunction that includes correlations due to hard-core repulsions, and a normal mode trial wavefunction that includes information on the equilibrium geometry. Based on this analysis, we opt for the Jastrow wavefunction to calculate energetic and structural properties for parahydrogen, orthodeuterium, and paratritium clusters of size N = 4 - 19, 33. Energetic and structural properties are obtained and compared to earlier work based on Monte Carlo PIGS simulations to study the accuracy of the proposed approach. The new results for paratritium clusters will serve as benchmark for future studies. This paper provides a detailed, yet general method for optimizing the necessary parameters required for the study of the ground state of a large variety of systems.
Energy Technology Data Exchange (ETDEWEB)
Schmidt, Matthew; Constable, Steve; Ing, Christopher; Roy, Pierre-Nicholas, E-mail: pnroy@uwaterloo.ca [Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1 (Canada)
2014-06-21
We developed and studied the implementation of trial wavefunctions in the newly proposed Langevin equation Path Integral Ground State (LePIGS) method [S. Constable, M. Schmidt, C. Ing, T. Zeng, and P.-N. Roy, J. Phys. Chem. A 117, 7461 (2013)]. The LePIGS method is based on the Path Integral Ground State (PIGS) formalism combined with Path Integral Molecular Dynamics sampling using a Langevin equation based sampling of the canonical distribution. This LePIGS method originally incorporated a trivial trial wavefunction, ψ{sub T}, equal to unity. The present paper assesses the effectiveness of three different trial wavefunctions on three isotopes of hydrogen for cluster sizes N = 4, 8, and 13. The trial wavefunctions of interest are the unity trial wavefunction used in the original LePIGS work, a Jastrow trial wavefunction that includes correlations due to hard-core repulsions, and a normal mode trial wavefunction that includes information on the equilibrium geometry. Based on this analysis, we opt for the Jastrow wavefunction to calculate energetic and structural properties for parahydrogen, orthodeuterium, and paratritium clusters of size N = 4 − 19, 33. Energetic and structural properties are obtained and compared to earlier work based on Monte Carlo PIGS simulations to study the accuracy of the proposed approach. The new results for paratritium clusters will serve as benchmark for future studies. This paper provides a detailed, yet general method for optimizing the necessary parameters required for the study of the ground state of a large variety of systems.
Joshi, Sunita; Pant, Debi D.
2012-06-01
Ground and excited state dipole moments of probe quinine sulphate (QS) was obtained using Solvatochromic shift method. Higher dipole moment is observed for excited state as compared to the ground state which is attributed to the higher polarity of excited state.
Lee, Jeongwon; Chen, Jinhai; Leanhardt, Aaron
2011-06-01
We are developing an experiment to search for the permanent electric dipole moment (EDM) of the electron using the valence electrons in the X^3Δ_1 ground state of Tungsten Carbide (WC) molecules. Currently, we are detecting the molecules by Laser Induced Fluorescence spectroscopy at ˜75cm downstream of a pulsed ablation beam source. We have a detection rate of ˜10 182W12C molecules/second in X^3Δ_1, v"=0, J"=1 state with geometric detection efficiency of 0.004. A continuous WC molecular beam is under development. Additionally, preliminary measurements of the 183W12C hyperfine structure will be presented.
Institute of Scientific and Technical Information of China (English)
无
2005-01-01
We investigate the energy spectrum of ground state and quasi-particle excitation spectrum of hard-core bosons, which behave very much like spinless noninteracting fermions, in optical lattices by means of the perturbation expansion and Bogoliubov approach. The results show that the energy spectrum has a single band structure, and the energy is lower near zero momentum; the excitation spectrum gives corresponding energy gap, and the system is in Mott-insulating state at Tonks limit. The analytic result of energy spectrum is in good agreement with that calculated in terms of Green's function at strong correlation limit.
Institute of Scientific and Technical Information of China (English)
GUO Lu; ZHAO En-Guang; SAKATA Fumihiko
2003-01-01
Ground-state.properties of C, O, and Ne isotopes are described in the framework of Hartree-FockBogoliubov theory with density-dependent finite-range Gogny interaction D1S. We include all the contributions to the Hartree-Fock and pairing field arising from Gogny and Coulomb interaction as well as the center of mass correction in the numerical calculations. These ground-state properties of C, O, and Ne isotopes are compared with available experimental results, Hartree-Fock plus BCS, shell model and relativistic Hartree-Bogoliubov calculations. The agreement between experiments and our theoretical results is pretty well. The predicted drip-line is dependent strongly on the model and effective interaction due to their sensitivity to various theoretical details. The calculations predict no evidence for halo structure predicted for C, O, and Ne isotopes in a previous RHB study.
Institute of Scientific and Technical Information of China (English)
GUOLu; ZHAOEn-Guang; SAKATAFumihiko
2003-01-01
Ground-state properties of C, O, and Ne isotopes are described in the framework of Hartree-Fock-Bogoliubov theory with density-dependent finite-range Gogny interaction D1S. We include all the contributions to the Hartree-Fock and pairing feld arising from Gogny and Coulomb interaction as well as the center of mass correction in the numerical calcu/ations. These ground-state properties of C, O, and Ne isotopes are compared with available experimental results, Hartree-Fock plus BCS, shell model and relativistic Hartree--Bogoliubov calculations. The agreement between experiments and our theoretical results is pretty well. The predicted drip-line is dependent strongly on the model and effective interaction due to their sensitivity to various theoretical details. The calculations predict no evidence for halo structure predicted for C,O, and Ne isotopes in a previous RHB study.
Van der Waals potential and vibrational energy levels of the ground state radon dimer
Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei
2017-08-01
In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10 / C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.
Evidence for a gapped spin-liquid ground state in a kagome Heisenberg antiferromagnet.
Fu, Mingxuan; Imai, Takashi; Han, Tian-Heng; Lee, Young S
2015-11-06
The kagome Heisenberg antiferromagnet is a leading candidate in the search for a spin system with a quantum spin-liquid ground state. The nature of its ground state remains a matter of active debate. We conducted oxygen-17 single-crystal nuclear magnetic resonance (NMR) measurements of the spin-1/2 kagome lattice in herbertsmithite [ZnCu3(OH)6Cl2], which is known to exhibit a spinon continuum in the spin excitation spectrum. We demonstrated that the intrinsic local spin susceptibility χ(kagome), deduced from the oxygen-17 NMR frequency shift, asymptotes to zero below temperatures of 0.03J, where J ~ 200 kelvin is the copper-copper superexchange interaction. Combined with the magnetic field dependence of χ(kagome) that we observed at low temperatures, these results imply that the kagome Heisenberg antiferromagnet has a spin-liquid ground state with a finite gap.
Ground State Properties of the 1/2 Flux Harper Hamiltonian
Kennedy, Colin; Burton, William Cody; Chung, Woo Chang; Ketterle, Wolfgang
2015-05-01
The Harper Hamiltonian describes the motion of charged particles in an applied magnetic field - the spectrum of which exhibits the famed Hofstadter's butterfly. Recent advances in driven optical lattices have made great strides in simulating nontrivial Hamiltonians, such as the Harper model, in the time-averaged sense. We report on the realization of the ground state of bosons in the Harper Hamiltonian for 1/2 flux per plaquette utilizing a tilted two-dimensional lattice with laser assisted tunneling. We detail progress in studying various ground state properties of the 1/2 flux Harper Hamiltonian including ground state degeneracies, gauge-dependent observables, effects of micromotion, adiabatic loading schemes, and emergence and decay of coherence. Additionally, we describe prospects for flux rectification using a period-tripled superlattice and generalizations to three dimensions. MIT-Harvard Center for Ultracold Atoms, Research Laboratory of Electronics, Department of Physics, Massachusetts Institute of Technology.
Tree based machine learning framework for predicting ground state energies of molecules
Himmetoglu, Burak
2016-10-01
We present an application of the boosted regression tree algorithm for predicting ground state energies of molecules made up of C, H, N, O, P, and S (CHNOPS). The PubChem chemical compound database has been incorporated to construct a dataset of 16 242 molecules, whose electronic ground state energies have been computed using density functional theory. This dataset is used to train the boosted regression tree algorithm, which allows a computationally efficient and accurate prediction of molecular ground state energies. Predictions from boosted regression trees are compared with neural network regression, a widely used method in the literature, and shown to be more accurate with significantly reduced computational cost. The performance of the regression model trained using the CHNOPS set is also tested on a set of distinct molecules that contain additional Cl and Si atoms. It is shown that the learning algorithms lead to a rich and diverse possibility of applications in molecular discovery and materials informatics.
Tree based machine learning framework for predicting ground state energies of molecules
Himmetoglu, Burak
2016-01-01
We present an application of the boosted regression tree algorithm for predicting ground state energies of molecules made up of C, H, N, O, P, and S (CHNOPS). The PubChem chemical compound database has been incorporated to construct a dataset of 16,242 molecules, whose electronic ground state energies have been computed using density functional theory. This dataset is used to train the boosted regression tree algorithm, which allows a computationally efficient and accurate prediction of molecular ground state energies. Predictions from boosted regression trees are compared with neural network regression, a widely used method in the literature, and shown to be more accurate with significantly reduced computational cost. The performance of the regression model trained using the CHNOPS set is also tested on a set of distinct molecules that contain additional Cl and Si atoms. It is shown that the learning algorithms lead to a rich and diverse possibility of applications in molecular discovery and materials inform...
Ground-state Properties of Inhomogeneous Graphene Sheets
Polini, Marco
2009-03-01
.S. Novoselov, and A.K. Geim, arXiv:0709.1163v2 (2007).[0pt] [2] M. Polini, A. Tomadin, R. Asgari, and A.H. MacDonald, Phys. Rev. B 78, 115426 (2008).[0pt] [3] Y. Barlas, T. Pereg-Barnea, M. Polini, R. Asgari, and A.H. MacDonald, Phys. Rev. Lett. 98, 236601 (2007); M. Polini, R. Asgari, Y. Barlas, T. Pereg-Barnea, and A.H. MacDonald, Solid State Commun. 143, 58 (2007). [0pt] [4] E.H. Hwang, B.Y.-K. Hu, and S. Das Sarma, Phys. Rev. Lett. 99, 226801 (2007).[0pt] [5] J. Martin, N. Akerman, G. Ulbricht, T. Lohmann, J.H. Smet, K. von Klitzing, and A. Yacoby, Nature Phys. 4, 144 (2008).[0pt] [6] V.W. Brar, Y. Zhang, C. Girit, F. Wang, A. Zettl, and M. Crommie, Bull. Am. Phys. Soc. 53 (2), 443 (2008).
Lofrumento, C; Arci, F; Carlesi, S; Ricci, M; Castellucci, E; Becucci, M
2015-02-25
The analysis of ground state structural and vibrational properties of Safranin-O is presented. The experimental results, obtained by FTIR, Raman and SERS spectroscopy, are discussed in comparison to the results of DFT calculations carried out at the B3LYP/6-311+G(d,p) level of theory. The calculated spectra reproduce quite satisfactorily the experimental data. The calculated Safranin-O equilibrium structure and the assignment of the vibrational spectra are reported as well. From the changes between Raman and SERS spectra a model is presented for the interaction of Safranin-O with silver nanoparticles.
Fourier-transform spectroscopy of Sr2 and revised ground-state potential
Stein, A.; Knöckel, H.; Tiemann, E.
2008-10-01
Precise potentials for the ground-state XΣg+1 and the minimum region of the excited state 2Σu+1 of Sr2 are derived by high-resolution Fourier-transform spectroscopy of fluorescence progressions from single-frequency laser excitation of Sr2 produced in a heat pipe at 950°C . A change of the rotational assignment by four units compared to an earlier work [G. Gerber , J. Chem. Phys. 81, 1538 (1984)] is needed for a consistent description leading to a significant shift of the potentials toward longer interatomic distances. The huge amount of ground-state data derived for the three different isotopomers Sr288 , Sr86Sr88 , and Sr87Sr88 (almost 60% of all excisting bound rovibrational ground-state levels for the isotopomer Sr288 ) fixes this assignment beyond a doubt. The presented ground-state potential is derived from the observed transitions for the radial region from 4to11Å ( 9cm-1 below the asymptote) and is extended to the long-range region by the use of theoretical dispersion coefficients together with already available photoassociation data. New estimations of the scattering lengths for the complete set of isotopic combinations are derived by mass scaling with the derived potential. The data set for the excited state 2Σu+1 was sufficient to derive a potential energy curve around the minimum.
Ground-State Transition in a Two-Dimensional Frenkel-Kontorova Model
Institute of Scientific and Technical Information of China (English)
YUAN Xiao-Ping; ZHENG Zhi-Gang
2011-01-01
The ground state of a generalized Frenkel-Kontorova model with a transversaJ degree of freedom is studied. When the coupling strength, K, and the frequency of & single-Atom vibration in the transversaJ direction, ωou are increased, the ground state of the model undergoes a transition from a two-dimensional configuration to a one-dimensional one. This transition can manifest in different ways. Furthermore, we find that the prerequisite of a two-dimensionai ground state is θ≠1//q.%The ground state of a generalized Frenkel-Kontorova model with a transversal degree of freedom is studied.When the coupling strength,K,and the frequency of a single-atom vibration in the transversal direction,ωoy,are increased,the ground state of the model undergoes a transition from a two-dimensional configuration to a one-dimensional one.This transition can manifest in different ways.Furthermore,we find that the prerequisite of a two-dimensional ground state is θ ≠ 1/q.In recent years,the Frenkel-Kontorova (FK) model has been applied to a variety of physical systems,such as adsorbed monolayers,[1,2] Josephsonjunction arrays,[3-5] tribology[6-8] and charge-density waves.[9,10] Experimental and large-scale simulation data at the nanoscale have become available,and more complicated FK-type models have been investigated using simulations of molecular dynamics.[11
Li, Yuan
2012-09-12
Polycyclic aromatic hydrocarbons with an open-shell singlet biradical ground state are of fundamental interest and have potential applications in materials science. However, the inherent high reactivity makes their synthesis and characterization very challenging. In this work, a convenient synthetic route was developed to synthesize two kinetically blocked heptazethrene (HZ-TIPS) and octazethrene (OZ-TIPS) compounds with good stability. Their ground-state electronic structures were systematically investigated by a combination of different experimental methods, including steady-state and transient absorption spectroscopy, variable temperature NMR, electron spin resonance (ESR), superconducting quantum interfering device (SQUID), FT Raman, and X-ray crystallographic analysis, assisted by unrestricted symmetry-broken density functional theory (DFT) calculations. All these demonstrated that the heptazethrene derivative HZ-TIPS has a closed-shell ground state while its octazethrene analogue OZ-TIPS with a smaller energy gap exists as an open-shell singlet biradical with a large measured biradical character (y = 0.56). Large two-photon absorption (TPA) cross sections (σ(2)) were determined for HZ-TIPS (σ(2)max = 920 GM at 1250 nm) and OZ-TIPS (σ(2)max = 1200 GM at 1250 nm). In addition, HZ-TIPS and OZ-TIPS show a closely stacked 1D polymer chain in single crystals. © 2012 American Chemical Society.
Ab initio quantum Monte Carlo calculations of ground-state properties of manganese's oxides
Sharma, Vinit; Krogel, Jaron T.; Kent, P. R. C.; Reboredo, Fernando A.
One of the critical scientific challenges of contemporary research is to obtain an accurate theoretical description of the electronic properties of strongly correlated systems such as transition metal oxides and rare-earth compounds, since state-of-art ab-initio methods based on approximate density functionals are not always sufficiently accurate. Quantum Monte Carlo (QMC) methods, which use statistical sampling to evaluate many-body wave functions, have the potential to answer this challenge. Owing to the few fundamental approximations made and the direct treatment of electron correlation, QMC methods are among the most accurate electronic structure methods available to date. We assess the accuracy of the diffusion Monte Carlo method in the case of rocksalt manganese oxide (MnO). We study the electronic properties of this strongly-correlated oxide, which has been identified as a suitable candidate for many applications ranging from catalysts to electronic devices. ``This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.'' Ab initio quantum Monte Carlo calculations of ground-state properties of manganese's oxides.
Ground State Mass Spectrum for Scalar Diquarks with Bethe-Salpeter Equation
Institute of Scientific and Technical Information of China (English)
WANG Zhi-Gang; WAN Shao-Long; YANG Wei-Min
2007-01-01
In this article,we study the structures of the pseudoscalar mesons π,K and the scalar diquarks Ua,Da,Sa in the framework of the coupled rainbow Schwinger-Dyson equation and ladder Bethe-Salpeter equation with the confining effective potential.The u,d,s quarks have small current masses,and the renormalization is very large,the mass poles in the timelike region are absent which implements confinement naturally.The Bethe-Salpeter wavefunctions of the pseudoscalar mesons π,K,and the scalar diquarks Ua,Da,Sa have the same type (Gaussian type) momentum dependence,center around zero momentum and extend to the energy scale about q2 = 1 GeV2,which happens to be the energy scale for the chiral symmetry breaking,the strong interactions in the infrared region result in bound (or quasi-bound) states.The numerical results for the masses and decay constants of the π and K mesons can reproduce the experimental values,and the ground state masses of the scalar diquarks Ua,Da,Sa are consistent with the existing theoretical calculations.We suggest a new Lagrangian which may explain the uncertainty of the masses of the scalar diquarks.
Kohn, W.
1983-01-01
It is shown that if n(r) is the discrete density on a lattice (enclosed in a finite box) associated with a nondegenerate ground state in an external potential v(r) (i.e., is 'v-representable'), then the density n(r) + mu(r), with m(r) arbitrary (apart from trivial constraints) and mu small enough, is also associated with a nondegenerate ground state in an external potential v'(r) near v(r); i.e., n(r) + m(r) is also v-representable. Implications for the Hohenberg-Kohn variational principle and the Kohn-Sham equations are discussed.
Ground state atomic oxygen in high-power impulse magnetron sputtering: a quantitative study
Britun, Nikolay; Belosludtsev, Alexandr; Silva, Tiago; Snyders, Rony
2017-02-01
The ground state density of oxygen atoms in reactive high-power impulse magnetron sputtering discharges has been studied quantitatively. Both time-resolved and space-resolved measurements were conducted. The measurements were performed using two-photon absorption laser-induced fluorescence (TALIF), and calibrated by optical emission actinometry with multiple Ar emission lines. The results clarify the dynamics of the O ground state atoms in the discharge afterglow significantly, including their propagation and fast decay after the plasma pulse, as well as the influence of gas pressure, O2 admixture, etc.
Preparing ground States of quantum many-body systems on a quantum computer.
Poulin, David; Wocjan, Pawel
2009-04-03
Preparing the ground state of a system of interacting classical particles is an NP-hard problem. Thus, there is in general no better algorithm to solve this problem than exhaustively going through all N configurations of the system to determine the one with lowest energy, requiring a running time proportional to N. A quantum computer, if it could be built, could solve this problem in time sqrt[N]. Here, we present a powerful extension of this result to the case of interacting quantum particles, demonstrating that a quantum computer can prepare the ground state of a quantum system as efficiently as it does for classical systems.
Traces of Lorentz symmetry breaking in a hydrogen atom at ground state
Borges, L. H. C.; Barone, F. A.
2016-02-01
Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schrödinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector.
Ub-library of Atomic Masses and Nuclear Ground States Deformations (CENPL.AMD)
Institute of Scientific and Technical Information of China (English)
2001-01-01
The atomic mass is one of basic data of a nuclear. There are the atomic masses in all nuclear reaction model formulas and motion equations. For any reaction calculations atomic masses are basic data for getting binding energies or Q-values. In some applications, it is important also to have atomic masses even for exotic nuclei quite far from the valley of stability. In addition, nuclear ground state deformations and abundance values are also requisite in the nuclear data calculations. For this purpose, A data file on atomic masses and nuclear ground states deformations (AMD) were constructed, which
Expectation values of single-particle operators in the random phase approximation ground state
Kosov, Daniel S
2016-01-01
We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments. It is shown that Hartree-Fock based random phase approximation provides a systematic improvement of molecular dipole moment values in comparison to M{\\o}ller-Plesset second order perturbation theory and coupled cluster method for a considered set of molecules.
Stability of the electroweak ground state in the Standard Model and its extensions
Directory of Open Access Journals (Sweden)
Luca Di Luzio
2016-02-01
Full Text Available We review the formalism by which the tunnelling probability of an unstable ground state can be computed in quantum field theory, with special reference to the Standard Model of electroweak interactions. We describe in some detail the approximations implicitly adopted in such calculation. Particular attention is devoted to the role of scale invariance, and to the different implications of scale-invariance violations due to quantum effects and possible new degrees of freedom. We show that new interactions characterized by a new energy scale, close to the Planck mass, do not invalidate the main conclusions about the stability of the Standard Model ground state derived in absence of such terms.
Traces of Lorentz symmetry breaking in a Hydrogen atom at ground state
Borges, Luiz Henrique de Campos
2016-01-01
Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the Hydrogen atom are investigated. It is used standard Rayleigh-Schr\\"odinger perturbation theory in order to obtain the corrections to the the ground state energy and wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in reference Eur. Phys. J. C {\\bf 74}, 2937 (2014), where the Lorentz symmetry is broken in the electromagnetic sector.
Boundedness and convergence of perturbed corrections for helium-like ions in ground states
Institute of Scientific and Technical Information of China (English)
Zhao Yun-Hui; Hai Wen-Hua; Zhao Cheng-Lin; Luo Xiao-Bing
2008-01-01
Applying the improved Rayleigh-Schr(o)dinger perturbation theory based on an integral equation to helium-like ions in ground states and treating electron correlations as perturbations,we obtain the second-order corrections to wavefunctions consisting of a few terms and the third-order corrections to energicity.It is demonstrated that the corrected wavefunctions are bounded and quadratically integrable,and the corresponding perturbation series is convergent.The results clear off the previous distrust for the convergence in the quantum perturbation theory and show a reciprocal development on the quantum perturbation problem of the ground state helium-like systems.
Singlet Ground State Magnetism: III Magnetic Excitons in Antiferromagnetic TbP
DEFF Research Database (Denmark)
Knorr, K.; Loidl, A.; Kjems, Jørgen
1981-01-01
The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined.......The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined....
Ground State Properties of Superheavy Nuclei in Macroscopic-Microscopic Model
Institute of Scientific and Technical Information of China (English)
ZHI Qi-Jun; REN Zhong-Zhou; ZHANG Xiao-Ping; ZHENG Qiang
2008-01-01
The ground state properties of superheavy nuclei are systematically calculated by the macroscopic-microscopic (MM) model with the Nilsson potential The calculations well produced the ground state binding energies,a-decay energies,and half lives of superheavy nuclei.The calculated results are systematically compared with available experimental data.The calculated results are also compared with theoretical results from other MM models and from relativistic mean-field model.The calculations and comparisons show that the MM model is reliable in superheavy region and that the MM model results are not very sensitive to the choice of microscopic single-particle potential.
Traces of Lorentz symmetry breaking in a hydrogen atom at ground state
Energy Technology Data Exchange (ETDEWEB)
Borges, L.H.C. [Universidade Federal do ABC, Centro de Ciencias Naturais e Humanas, Santo Andre, SP (Brazil); Barone, F.A. [IFQ-Universidade Federal de Itajuba, Itajuba, MG (Brazil)
2016-02-15
Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schroedinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Booth, Corwin H.; Walter, Marc D.; Kazhdan, Daniel; Hu, Yung-Jin; Lukens, Wayne W.; Bauer, Eric D.; Maron, Laurent; Eisenstein, Odile; Andersen, Richard A.
2009-04-22
Partial ytterbium f-orbital occupancy (i.e., intermediate valence) and open-shell singlet formation are established for a variety of bipyridine and diazabutadiene adducts with decamethylytterbocene, (C5Me5)2Yb, abbreviated as Cp*2Yb. Data used to support this claim include ytterbium valence measurements using Yb LIII-edge X-ray absorption near-edge structure spectroscopy, magnetic susceptibility, and complete active space self-consistent field (CASSCF) multiconfigurational calculations, as well as structural measurements compared to density functional theory calculations. The CASSCF calculations indicate that the intermediate valence is the result of a multiconfigurational ground-state wave function that has both an open-shell singlet f13(?*)1, where pi* is the lowest unoccupied molecular orbital of the bipyridine or dpiazabutadiene ligands, and a closed-shell singlet f14 component. A number of other competing theories for the unusual magnetism in these materials are ruled out by the lack of temperature dependence of the measured intermediate valence. These results have implications for understanding chemical bonding not only in organolanthanide complexes but also for f-element chemistry in general, as well as understanding magnetic interactions in nanoparticles and devices.
Energy Technology Data Exchange (ETDEWEB)
Bauer, Eric D [Los Alamos National Laboratory; Booth, C H [LBNL; Walter, M D [LBNL; Kazhdan, D [LBNL; Hu, Y - J [LBNL; Lukens, Wayne [LBNL; Maron, Laurent [INSA TOULOUSE; Eisentein, Odile [UNIV MONTPELLIER 2; Anderson, Richard [LBNL
2009-01-01
Partial ytterbium f-orbital occupancy (i.e. intermediate valence) and open-shell singlet Draft 12/formation are established for a variety of bipyridine and diazabutadiene adducts to decamethylytterbocene, (C{sub 5}Me{sub 5}){sub 2}Yb or Cp*{sub 2}Yb. Data used to support this claim includes ytterbium valence measurements using Yb Lm-edge x-ray absorption near-edge structure (XANES) spectroscopy, magnetic susceptibility and Complete Active Space Self-Consistent Field (CASSCF) multi configurational calculations, as well as structural measurements compared to density-functional theory (DFT) calculations. The CASSCF calculations indicate that the intermediate valence is the result of a multiconfigurational ground state wave function that has both an open-shell singlet f{sup 13} and a closed-shell singlet f{sup 14} component. A number of other competing theories for the unusual magnetism in these materials are ruled out by the presence of intermediate valence and its lack of any significant temperature dependence. These results have implications for understanding chemical bonding not only in organolanthanide complexes, but also for organometallic chemistry in general, as well as understanding magnetic interactions in nanopartic1es and devices.
Structural Design and Response in Collision and Grounding
DEFF Research Database (Denmark)
Brown, Alan; Tikka, Kirsi; Daidola, John C.
2000-01-01
The results summarized in this paper represent the work of SNAME Ad Hoc Panel #6 convened under the SNAME Technical and Research Program. This is a summary and overview paper. Topics discussed will be addressed individually and in more detail in later publications. The 2nd International Conference...... on Collision and Grounding of Ships, to be held in Copenhagen, July 1-3,2001, will also present and discuss many of the results of this panel and other related research. The paper discusses four primary areas of panel work: collision and grounding models, data, accident scenarios and design applications...... striking-ship bow models and their application are described. Potential design applications and alternatives for improving crashworthiness are discussed....
Bihlmeier, Angela; Gonsior, Marcin; Raabe, Ines; Trapp, Nils; Krossing, Ingo
2004-10-11
The unexpected but facile preparation of the silver salt of the least coordinating [(RO)3Al-F-Al(OR)3]- anion (R=C(CF3)3) by reaction of Ag[Al(OR)4] with one equivalent of PCl3 is described. The mechanism of the formation of Ag[(RO)3Al-F-Al(OR)3] is explained based on the available experimental data as well as on quantum chemical calculations with the inclusion of entropy and COSMO solvation enthalpies. The crystal structures of (RO)3AlAgP2 planes for the less symmetrical [(RO)3Al-F-Al(OR)3]- anion. This implies that silver back bonding, suggested by quantum chemical population analyses to be of importance, is only weak.
Podgorney, Robert; Coleman, Justin; Wilkins, Amdrew; Huang, Hai; Veeraraghavan, Swetha; Xia, Yidong; Permann, Cody
2017-04-01
Numerical modeling has played an important role in understanding the behavior of coupled subsurface thermal-hydro-mechanical (THM) processes associated with a number of energy and environmental applications since as early as the 1970s. While the ability to rigorously describe all key tightly coupled controlling physics still remains a challenge, there have been significant advances in recent decades. These advances are related primarily to the exponential growth of computational power, the development of more accurate equations of state, improvements in the ability to represent heterogeneity and reservoir geometry, and more robust nonlinear solution schemes. The work described in this paper documents the development and linkage of several fully-coupled and fully-implicit modeling tools. These tools simulate: (1) the dynamics of fluid flow, heat transport, and quasi-static rock mechanics; (2) seismic wave propagation from the sources of energy release through heterogeneous material; and (3) the soil-structural damage resulting from ground acceleration. These tools are developed in Idaho National Laboratory's parallel Multiphysics Object Oriented Simulation Environment, and are integrated together using a global implicit approach. The governing equations are presented, the numerical approach for simultaneously solving and coupling the three coupling physics tools is discussed, and the data input and output methodology is outlined. An example is presented to demonstrate the capabilities of the coupled multiphysics approach. The example involves simulating a system conceptually similar to the geothermal development in Basel Switzerland, and the resultant induced seismicity, ground motion and structural damage is predicted.
Nagy, Balázs
2015-01-01
The heat loss at ground contact structures is taken into consideration in building heat loss calculations. However, the heat loss through the ground depends not only the soil and the building structure, but the environment as well. New calculation methods based on parametrized transient finite element thermal modelling are introduced in the preceding research article [3]. This paper is the further demonstration of the methods’ environment- or structure-depending correction factors which descr...
Seif, W M; Refaie, A I
2015-01-01
The ground-state spin and parity of a formed daughter in the radioactive Alpha-emitter is expected to influence the preformation probability of the Alpha and daughter clusters inside it. We investigate the Alpha and daughter preformation probability inside odd-A and doubly-odd radioactive nuclei when the daughter and parent are of different spin and/or parity. We consider only the ground-state to ground-state unfavored decays. This is to extract precise information about the effect of the difference in the ground states spin-parity of the involved nuclei far away any influences from the excitation energy if the decays are coming from isomeric states. The calculations are done for 161 Alpha-emitters, with Z=65-112 and N=84-173, in the framework of the extended cluster model, with WKB penetrability and assault frequency. We used a Hamiltonian energy density scheme based on Skyrme-SLy4 interaction to compute the interaction potential. The Alpha plus cluster preformation probability is extracted from the calculat...
Delin, A
2002-01-01
We have performed a systematic density-functional study of the mercury chalcogenide compounds $\\beta$-HgS, HgSe, and HgTe using an all-electron full-potential linear muffin-tin orbital (FP-LMTO) method. We find that, in the zinc-blende structure, both HgSe and HgTe are semimetals whereas $\\beta$-HgS has a small spin-orbit induced band gap. Our calculated relativistic photoemission and inverse photoemission spectra (PES and IPES, respectively) reproduce very well the most recently measured spectra, as do also our theoretical optical spectra. In contrast to the normal situation, we find that the local density approximation (LDA) to the density functional gives calculated equilibrium volumes in much better agreement with experiment than does the generalized gradient corrected functional (GGA). We also address the problem of treating relativistic $p$ electrons with methods based on a scalar-relativistic basis set, and show that the effect is rather small for the present systems.
Koroleva, L. A.; Krasnoshchekov, S. V.; Matveev, V. K.; Pentin, Yu. A.
2016-08-01
The structural parameters of s- trans- and s- cis-isomers of a methacrolein molecule in the ground ( S 0) electronic state are determined by means of MP2 method with the cc-pVTZ basis set. Kinematic factor F(φ) is expanded in a Fourier series. The potential function of internal rotation (PFIR) of methacrolein in this state is built using experimental frequencies of transitions of the torsional vibration of both isomers, obtained from an analysis of the vibrational structure of the high-resolution UV spectrum with allowance for the geometry and difference between the energy (Δ H) of the isomers. It is shown that the V n parameters of the potential function of internal rotation of the molecule, built using the frequencies of the transition of the torsional vibrations of s- trans- and s- cis-isomers of the methacrolein molecule, determined from vibrational structure of the high-resolution UV spectrum and the FTIR spectrum, are close.
Werner State Structure and Entanglement Classification
Directory of Open Access Journals (Sweden)
David W. Lyons
2012-01-01
Full Text Available We present applications of the representation theory of Lie groups to the analysis of structure and local unitary classification of Werner states, sometimes called the decoherence-free states, which are states of n quantum bits left unchanged by local transformations that are the same on each particle. We introduce a multiqubit generalization of the singlet state and a construction that assembles these qubits into Werner states.
Berengut, J. C.; Dzuba, V. A.; Flambaum, V. V.; Porsev, S. G.
2009-01-01
The 7.6 eV electromagnetic transition between the nearly degenerate ground state and first excited state in the Th-229 nucleus may be very sensitive to potential changes in the fine-structure constant, $\\alpha = e^2/\\hbar c$. However, the sensitivity is not known, and nuclear calculations are currently unable to determine it. We propose measurements of the differences of atomic transition frequencies between thorium atoms (or ions) with the nucleus in the ground state and in the first excited...
Generalized isotropic Lipkin-Meshkov-Glick models: ground state entanglement and quantum entropies
Carrasco, José A.; Finkel, Federico; González-López, Artemio; Rodríguez, Miguel A.; Tempesta, Piergiulio
2016-03-01
We introduce a new class of generalized isotropic Lipkin-Meshkov-Glick models with \\text{su}(m+1) spin and long-range non-constant interactions, whose non-degenerate ground state is a Dicke state of \\text{su}(m+1) type. We evaluate in closed form the reduced density matrix of a block of L spins when the whole system is in its ground state, and study the corresponding von Neumann and Rényi entanglement entropies in the thermodynamic limit. We show that both of these entropies scale as alog L when L tends to infinity, where the coefficient a is equal to (m - k)/2 in the ground state phase with k vanishing \\text{su}(m+1) magnon densities. In particular, our results show that none of these generalized Lipkin-Meshkov-Glick models are critical, since when L\\to ∞ their Rényi entropy R q becomes independent of the parameter q. We have also computed the Tsallis entanglement entropy of the ground state of these generalized \\text{su}(m+1) Lipkin-Meshkov-Glick models, finding that it can be made extensive by an appropriate choice of its parameter only when m-k≥slant 3 . Finally, in the \\text{su}(3) case we construct in detail the phase diagram of the ground state in parameter space, showing that it is determined in a simple way by the weights of the fundamental representation of \\text{su}(3) . This is also true in the \\text{su}(m+1) case; for instance, we prove that the region for which all the magnon densities are non-vanishing is an (m + 1)-simplex in {{{R}}m} whose vertices are the weights of the fundamental representation of \\text{su}(m+1) .
Jafari, R.
2016-05-01
We study the ground state fidelity, fidelity susceptibility, and quench dynamics of the extended quantum compass model in a transverse field. This model reveals a rich phase diagram which includes several critical surfaces depending on exchange couplings. We present a characterization of quantum phase transitions in terms of the ground state fidelity between two ground states obtained for two different values of external parameters. We also derive scaling relations describing the singular behavior of the fidelity susceptibility in the quantum critical surfaces. Moreover, we study the time evolution of the system after a critical quantum quench using the Loschmidt echo (LE). We find that the revival times of LE are given by {T}{rev}=N/2{v}{max}, where N is the size of the system and v max is the maximum of the lower bound group velocity of quasi-particles. Although the fidelity susceptibility shows the same exponent in all critical surfaces, the structure of the revivals after critical quantum quenches displays two different regimes reflecting different equilibration dynamics.
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.
The ground state of medium-heavy nuclei with non central forces
Fabrocini, A
1997-01-01
We study microscopically the ground state properties of 16O and 40Ca nuclei within correlated basis function theory. A truncated version of the realistic Urbana v14 (U14) potential, without momentum dependent terms, is adopted with state dependent correlations having spin, isospin and tensor components. Fermi hypernetted chain integral equations and single operator chain approximation are used to evaluate one- and two-body densities and ground state energy. The results are in good agreement with the available variational MonteCarlo data, providing a first substantial check for the accuracy of the cluster expansion method with state dependent correlations. The finite nuclei treatment of non central interactions and correlations has, at least, the same level of accuracy as in infinite nuclear matter. The binding energy for the full U14+TNI interaction is computed, addressing its small momentum dependent contributions in local density approximation. The nuclei are underbound by about 1 MeV per nucleon. Further e...
Laser cooling a neutral atom to the three-dimensional vibrational ground state of an optical tweezer
Kaufman, Adam M; Regal, Cindy A
2012-01-01
We report three-dimensional ground state cooling of a single neutral atom in an optical tweezer. After employing Raman sideband cooling for 33 ms, we measure via sideband spectroscopy a three-dimensional ground state occupation of ~90%. Ground state neutral atoms in optical tweezers will be instrumental in numerous quantum logic applications and for nanophotonic interfaces that require a versatile platform for storing, moving, and manipulating ultracold single neutral atoms.
Energy Technology Data Exchange (ETDEWEB)
Kleinlein, Claudia; Zheng, Shao-Liang; Betley, Theodore A.
2017-04-24
Three ferric dipyrromethene complexes featuring different ancillary ligands were synthesized by one electron oxidation of ferrous precursors. Four-coordinate iron complexes of the type (^{Ar}L)FeX_{2} [^{Ar}L = 1,9-(2,4,6-Ph_{3}C_{6}H_{2})_{2}-5-mesityldipyrromethene] with X = Cl or ^{t}BuO were prepared and found to be high-spin (S = 5/2), as determined by superconducting quantum interference device magnetometry, electron paramagnetic resonance, and ^{57}Fe Mössbauer spectroscopy. The ancillary ligand substitution was found to affect both ground state and excited properties of the ferric complexes examined. While each ferric complex displays reversible reduction and oxidation events, each alkoxide for chloride substitution results in a nearly 600 mV cathodic shift of the Fe^{III/II} couple. The oxidation event remains largely unaffected by the ancillary ligand substitution and is likely dipyrrin-centered. While the alkoxide substituted ferric species largely retain the color of their ferrous precursors, characteristic of dipyrrin-based ligand-to-ligand charge transfer (LLCT), the dichloride ferric complex loses the prominent dipyrrin chromophore, taking on a deep green color. Time-dependent density functional theory analyses indicate the weaker-field chloride ligands allow substantial configuration mixing of ligand-to-metal charge transfer into the LLCT bands, giving rise to the color changes observed. Furthermore, the higher degree of covalency between the alkoxide ferric centers is manifest in the observed reactivity. Delocalization of spin density onto the tert-butoxide ligand in (^{Ar}L)FeCl(O^{t}Bu) is evidenced by hydrogen atom abstraction to yield (^{Ar}L)FeCl and HOtBu in the presence of substrates containing weak C–H bonds, whereas the chloride (^{Ar}L)FeCl_{2} analogue does not react under these conditions.
Nevens, G; Yordanov, D; Blaum, K; Himpe, P; Lievens, P; Mallion, S; Neugart, R; Vermeulen, N; Utsuno, Y; Otsuka, T
2005-01-01
Unambiguous values of the spin and magnetic moment of $^{31}$Mg are obtained by combining the results of a hyperfine-structure measurement and a $\\beta$-NMR measurement, both performed with an optically polarized ion beam. With a measured nuclear $\\textit{g}$-factor and spin $\\scriptstyle\\textrm{I}$= 1/2, the magnetic moment $\\mu(^{31}\\!$Mg)=-0.88355(15)$\\mu\\scriptstyle_\\textrm{N}$ is deduced. A revised level scheme of $^{31}$Mg( Z=12, N=19 ) with ground state spin/parity $\\scriptstyle\\textrm{I}$$^{\\pi}$= 1/2$^{+}$ is presented, revealing the coexistence of 1p-1h and 2p-2h intruder states below 500keV. Advanced shell-model calculations and the Nilsson model suggest that the $\\scriptstyle\\textrm{I}$$^{\\pi}$= 1/2$^{+}$ ground state is a strongly prolate deformed intruder state. This result plays a key role for the understanding of nuclear structure changes due to the disappearance of the N=20 shell gap in neutron-rich nuclei.
A Generalised Fault Protection Structure Proposed for Uni-grounded Low-Voltage AC Microgrids
Bui, Duong Minh; Chen, Shi-Lin; Lien, Keng-Yu; Jiang, Jheng-Lun
2016-04-01
This paper presents three main configurations of uni-grounded low-voltage AC microgrids. Transient situations of a uni-grounded low-voltage (LV) AC microgrid (MG) are simulated through various fault tests and operation transition tests between grid-connected and islanded modes. Based on transient simulation results, available fault protection methods are proposed for main and back-up protection of a uni-grounded AC microgrid. In addition, concept of a generalised fault protection structure of uni-grounded LVAC MGs is mentioned in the paper. As a result, main contributions of the paper are: (i) definition of different uni-grounded LVAC MG configurations; (ii) analysing transient responses of a uni-grounded LVAC microgrid through line-to-line faults, line-to-ground faults, three-phase faults and a microgrid operation transition test, (iii) proposing available fault protection methods for uni-grounded microgrids, such as: non-directional or directional overcurrent protection, under/over voltage protection, differential current protection, voltage-restrained overcurrent protection, and other fault protection principles not based on phase currents and voltages (e.g. total harmonic distortion detection of currents and voltages, using sequence components of current and voltage, 3I0 or 3V0 components), and (iv) developing a generalised fault protection structure with six individual protection zones to be suitable for different uni-grounded AC MG configurations.
On the ground state energy of the delta-function Fermi gas
Tracy, Craig A.; Widom, Harold
2016-10-01
The weak coupling asymptotics to order γ of the ground state energy of the delta-function Fermi gas, derived heuristically in the literature, is here made rigorous. Further asymptotics are in principle computable. The analysis applies to the Gaudin integral equation, a method previously used by one of the authors for the asymptotics of large Toeplitz matrices.
Patterns of the ground states in the presence of random interactions : Nucleon systems
Zhao, YM; Arima, A; Shimizu, N; Ogawa, K; Yoshinaga, N; Scholten, O
2004-01-01
We present our results on properties of ground states for nucleonic systems in the presence of random two-body interactions. In particular, we calculate probability distributions for parity, seniority, spectroscopic (i.e., in the laboratory frame) quadrupole moments, and discuss a clustering in the
Ground states for a modified capillary surface equation in weighted Orlicz-Sobolev space
Directory of Open Access Journals (Sweden)
Guoqing Zhang
2015-03-01
Full Text Available In this article, we prove a compact embedding theorem for the weighted Orlicz-Sobolev space of radially symmetric functions. Using the embedding theorem and critical points theory, we prove the existence of multiple radial solutions and radial ground states for the following modified capillary surface equation $$\\displaylines{ -\\operatorname{div}\\Big(\\frac{|\
Surface Gap Soliton Ground States for the Nonlinear Schr\\"{o}dinger Equation
Dohnal, Tomáš; Reichel, Wolfgang
2010-01-01
We consider the nonlinear Schr\\"{o}dinger equation $(-\\Delta +V(x))u = \\Gamma(x) |u|^{p-1}u$, $x\\in \\R^n$ with $V(x) = V_1(x) \\chi_{\\{x_1>0\\}}(x)+V_2(x) \\chi_{\\{x_10\\}}(x)+\\Gamma_2(x) \\chi_{\\{x_1<0\\}}(x)$ and with $V_1, V_2, \\Gamma_1, \\Gamma_2$ periodic in each coordinate direction. This problem describes the interface of two periodic media, e.g. photonic crystals. We study the existence of ground state $H^1$ solutions (surface gap soliton ground states) for $0<\\min \\sigma(-\\Delta +V)$. Using a concentration compactness argument, we provide an abstract criterion for the existence based on ground state energies of each periodic problem (with $V\\equiv V_1, \\Gamma\\equiv \\Gamma_1$ and $V\\equiv V_2, \\Gamma\\equiv \\Gamma_2$) as well as a more practical criterion based on ground states themselves. Examples of interfaces satisfying these criteria are provided. In 1D it is shown that, surprisingly, the criteria can be reduced to conditions on the linear Bloch waves of the operators $-\\tfrac{d^2}{dx^2} +V_1(x)$ an...
DEFF Research Database (Denmark)
Johnsen, Kristinn; Yngvason, Jakob
1996-01-01
and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...
Complete $\\alpha^6\\,m$ corrections to the ground state of H$_2$
Puchalski, Mariusz; Czachorowski, Pawel; Pachucki, Krzysztof
2016-01-01
We perform the calculation of all relativistic and quantum electrodynamic corrections of the order of $\\alpha^6\\,m$ to the ground electronic state of a hydrogen molecule and present improved results for the dissociation and the fundamental transitions energies. These results open the window for the high-precision spectroscopy of H$_2$ and related low-energy tests of fundamental interactions.
A New Method for the Atomic Ground-State Energy in the Screened Coulomb Potential
Institute of Scientific and Technical Information of China (English)
YU Peng-Peng; GUO Hua
2001-01-01
The new method proposed recently by Friedberg,Lee and Zhao is applied to the derivation of the atomic ground-state energy with the inclusion of the screening effect.The present results are compared with those obtained in the pure Coulomb potential and by the variational approach.The overall good results are obtained with this new method.``
Ground-state and Pairing Properties of Pr Isotopes in RMF Theory
Institute of Scientific and Technical Information of China (English)
2002-01-01
The ground-state and pairing properties of Pr (Z=59) isotopes have been investigated in therelativistic mean-field (RMF). The pairing correlation is studied in Bardeen-Cooper-Schrieffer (BCS) approximation and the pairingforces are taken to be isospin dependent. The ’blocking’ method is adopted to deal with unpaired odd
A Simple Volcano Potential with an Analytic, Zero-Energy, Ground State
Nieto, Michael Martin
2000-01-01
We describe a simple volcano potential, which is supersymmetric and has an analytic, zero-energy, ground state. (The KK modes are also analytic.) It is an interior harmonic oscillator potential properly matched to an exterior angular momentum-like tail. Special cases are given to elucidate the physics, which may be intuitively useful in studies of higher-dimensional gravity.
Theoretical study of the ground state of (EDO-TTF)(2)PF6
Linker, Gerrit-Jan; van Duijnen, Piet Th.; van Loosdrecht, Paul H.M.; Broer, Ria
2015-01-01
In this paper we present a theoretical study of the nature of the ground state of the (EDO-TTF)(2)PF6 charge transfer salt by using ab initio quantum chemical theory for clusters in vacuum, for embedded clusters and for the periodic system. Exemplary for other organic charge transfer systems, we sho
The ground state energy of the mean field spin glass model
Koukiou, Flora
2008-01-01
From the study of a functional equation of Gibbs measures we calculate the limiting free energy of the Sherrington-Kirkpatrick spin glass model at a particular value of (low) temperature. This implies the following lower bound for the ground state energy $\\epsilon_0$ \\[\\epsilon_0\\geq -0.7833...,\\] close to the replica symmetry breaking and numerical simulations values.
Soluble and stable heptazethrenebis(dicarboximide) with a singlet open-shell ground state
Sun, Zhe
2011-08-10
A soluble and stable heptazethrene derivative was synthesized and characterized for the first time. This molecule exhibits a singlet biradical character in the ground state, which is the first case among zethrene homologue series. Exceptional stability of this heptazethrenebis(dicarboximide) raises the likelihood of its practical applications in materials science. © 2011 American Chemical Society.
Ab initio organic chemistry : a survey of ground- and excited states and aromaticity
Havenith, R.W.A.
2001-01-01
This thesis describes the application of quantum mechanical methods on organic chemistry. The ground- and excited states of functionalized oligo(cyclohexylidenes) have been explored as in function of chain length, conformation and substitution. VB theory has been used to study the effect of cyc
Transient state of polarization in optical ground wire caused by lightning and impulse current
Kurono, Masahiro; Isawa, K.; Kuribara, Masayuki
1996-08-01
This paper describes a transient state of polarization in an optical ground wire (OPGW) theoretically, experimentally and with field measurements in lightning conditions, which is considered one of the fastest phenomena of polarization fluctuations in the natural environment. These characteristics will be required for optical coherent communication for utilities in future and for application to sensing of lightning with OPGW.
Positive and ground state solutions for the critical Klein-Gordon-Maxwell system with potentials
Carriao, Paulo C; Miyagaki, Olimpio H
2010-01-01
In this paper we study a class of Klein-Gordon-Maxwell system when the nonlinearity exhibits critical growth. First we prove both existence and ground state solutions for this system with a periodic potencial V, and then we show the existence in the case that a nonperiodic potencial V is introduced.
Vibrating barrier: a novel device for the passive control of structures under ground motion.
Cacciola, P; Tombari, A
2015-07-08
A novel device, called vibrating barrier (ViBa), that aims to reduce the vibrations of adjacent structures subjected to ground motion waves is proposed. The ViBa is a structure buried in the soil and detached from surrounding buildings that is able to absorb a significant portion of the dynamic energy arising from the ground motion. The working principle exploits the dynamic interaction among vibrating structures due to the propagation of waves through the soil, namely the structure-soil-structure interaction. The underlying theoretical aspects of the novel control strategy are scrutinized along with its numerical modelling. Closed-form solutions are also derived to design the ViBa in the case of harmonic excitation. Numerical and experimental analyses are performed in order to investigate the efficiency of the device in mitigating the effects of ground motion waves on the structural response. A significant reduction in the maximum structural acceleration of 87% has been achieved experimentally.
Ground-State Entanglement and Mixture in an XXZ Spin Chain
Institute of Scientific and Technical Information of China (English)
WANG Cheng-Zhi; LI Chun-Xian; GUO Guang-Can
2005-01-01
@@ We study the pairwise entanglement and mixture of a three-qubit XXZ spin chain in the ground state in thepresence of an external magnetic field B. The effects of the magnetic field, the anisotropy and the temperature on the entanglement and mixture are considered, and entanglement versus the mixture of all the two-spin states is investigated. We find that the maximal entangled mixed state can be obtained in the considered system by controlling the magnetic field. Our results provide another way to generate maximally entangled mixed states.
Ground state of medium-heavy doubly-closed shell nuclei in correlated basis function theory
Bisconti, C; Có, G; Fabrocini, A
2006-01-01
The correlated basis function theory is applied to the study of medium-heavy doubly closed shell nuclei with different wave functions for protons and neutrons and in the jj coupling scheme. State dependent correlations including tensor correlations are used. Realistic two-body interactions of Argonne and Urbana type, together with three-body interactions have been used to calculate ground state energies and density distributions of the 12C, 16O, 40Ca, 48Ca and 208Pb nuclei.
Generalized Klein-Gordon models: Behavior around the ground state condensate
Kuetche, Victor K.
2014-07-01
In this work, we investigate the balance between the nonlinear and linear interaction energy of an interparticle anharmonic system in the vicinity of the ground state condensate. As a result, we find that the nonlinear interaction energy is very significant in the vicinity of each degree of freedom. We address some potential applications of the findings to miscellaneous areas of interests such as soliton theory, hydrodynamics, solid state physics, ferromagnetic and ferroelectric domain walls, condensed matter physics, and particle physics, among others.
Generalized Klein-Gordon models: behavior around the ground state condensate.
Kuetche, Victor K
2014-07-01
In this work, we investigate the balance between the nonlinear and linear interaction energy of an interparticle anharmonic system in the vicinity of the ground state condensate. As a result, we find that the nonlinear interaction energy is very significant in the vicinity of each degree of freedom. We address some potential applications of the findings to miscellaneous areas of interests such as soliton theory, hydrodynamics, solid state physics, ferromagnetic and ferroelectric domain walls, condensed matter physics, and particle physics, among others.
Evolution of the Hox gene complex from an evolutionary ground state.
Gehring, Walter J; Kloter, Urs; Suga, Hiroshi
2009-01-01
In this chapter, we consider the question of how the ordered clusters of Hox genes arose during evolution. Since ordered Hox clusters are found in all major superphyla, we have to assume that the Hox clusters arose before the Cambrian "explosion" giving rise to all of these taxa. Based on his studies of the bithorax complex (BX-C) in Drosophila Lewis considered the ground state to be the mesothoracic segment (T2) since the deletion of all of the genes of the BX-C leads to a transformation of all segments from T3 to A8/9 (the last abdominal segment) into T2 segments. We define the developmental ground state genetically, by assuming that loss-of-function mutants lead to transformations toward the ground state, whereas gain-of-function mutants lead to homeotic transformations away from the ground state. By this definition, T2 also represents the developmental ground state, if one includes the anterior genes, that is, those of the Antennapedia complex. We have reconstructed the evolution of the Hox cluster on the basis of known genetic mechanisms which involve unequal crossover and lead from an urhox gene, first to an anterior and a posterior gene and subsequently to intermediate genes which are progressively inserted, between the anterior and posterior genes. These intermediate genes are recombinant due to unequal crossover, whereas the anterior and posterior genes are not affected and therefore had the longest time to diverge from the urhox gene. The molecular phylogenetic analysis strongly supports this model. We consider the ground state to be both developmental and evolutionary and to represent the prototypic body segment. It corresponds to T2 and is specified by Antennapedia or Hox6, respectively. Experiments in the mouse also suggest that the ground state is a thoracic segment. Evolution leads from the prototypic segment to segmental divergence in both the anterior and posterior direction. The most anterior head and tail segments are specified by homeobox genes
Yang, Weizhu; Yue, Zhufeng; Li, Lei; Wang, Peiyan
2016-01-01
An optimization procedure combining an automated finite element modelling (AFEM) technique with a ground structure approach (GSA) is proposed for structural layout and sizing design of aircraft wings. The AFEM technique, based on CATIA VBA scripting and PCL programming, is used to generate models automatically considering the arrangement of inner systems. GSA is used for local structural topology optimization. The design procedure is applied to a high-aspect-ratio wing. The arrangement of the integral fuel tank, landing gear and control surfaces is considered. For the landing gear region, a non-conventional initial structural layout is adopted. The positions of components, the number of ribs and local topology in the wing box and landing gear region are optimized to obtain a minimum structural weight. Constraints include tank volume, strength, buckling and aeroelastic parameters. The results show that the combined approach leads to a greater weight saving, i.e. 26.5%, compared with three additional optimizations based on individual design approaches.
Institute of Scientific and Technical Information of China (English)
张咏; 陈国庆; 朱纯; 胡扬俊
2015-01-01
应用英国Edinburgh FLS920P光谱仪对苋菜红的吸收光谱和荧光光谱进行了实验检测．同时，分别采用密度泛函理论（DFT）和含时密度泛函理论（TD－DFT）对苋菜红分子的基态和激发态构型进行优化，经振动分析合理后，比较这两种能态下分子结构的差异，并对其前线分子轨道和发光机制进行了分析．在此基础上，选用6种泛函并结合溶剂化模型（ PCM）在6－311＋＋G（ d， p）水平上分别计算苋菜红的吸收光谱和荧光光谱．计算结果表明：苋菜红含有分子内氢键，基态结构非平面，两个萘环所在平面有一定的夹角，激发态时两个萘环共平面；CAM－B3LYP泛函得到光谱的理论值与实验结果基本吻合；421 nm处的荧光峰值波长对应的轨道跃迁为LUMO→HOMO－1.%The Edinburgh FLS920P spectrometer was applied on the detection of the absorption and the emission spectra of amaranth.Then, the density functional theory ( DFT) and time-dependent density functional theory ( TD-DFT) were used on the optimization of amaranth under the ground and the excited state, respectively. The molecule structures of the two states were compared, and the frontier molecular orbits, the mechanisms of absorption and emission were studied after the vibration analysis.On the basic of the optimized geometry struc-tures, six functions combined the continuum solvation model ( PCM) on the 6-311++G ( d, p) level were used to calculate the absorption and the emission spectra.The results show that the hydrogen bond exists in the amaranth, the geometry structure on the ground state is non -planar, and there are angles between the two planes of the naphthalene rings, and the geometry structure on the excited state is nearly planar.The results of calculations are basically consistent with the experiments.The orbit transition of fluorescence peak wavelength 421 nm corresponds to the transition of LUMO→HOMO-1.
Pressure dependence of the magnetic ground states in MnP
Matsuda, M.; Ye, F.; Dissanayake, S. E.; Cheng, J.-G.; Chi, S.; Ma, J.; Zhou, H. D.; Yan, J.-Q.; Kasamatsu, S.; Sugino, O.; Kato, T.; Matsubayashi, K.; Okada, T.; Uwatoko, Y.
2016-03-01
MnP, a superconductor under pressure, exhibits a ferromagnetic order below TC˜290 K followed by a helical order with the spins lying in the a b plane and the helical rotation propagating along the c axis below Ts˜50 K at ambient pressure. We performed single-crystal neutron diffraction experiments to determine the magnetic ground states under pressure. Both TC and Ts are gradually suppressed with increasing pressure and the helical order disappears at ˜1.2 GPa. At intermediate pressures of 1.8 and 2.0 GPa, the ferromagnetic order first develops and changes to a conical or two-phase (ferromagnetic and helical) structure with the propagation along the b axis below a characteristic temperature. At 3.8 GPa, a helical magnetic order appears below 208 K, which hosts the spins in the a c plane and the propagation along the b axis. The period of this b axis modulation is shorter than that at 1.8 GPa. Our results indicate that the magnetic phase in the vicinity of the superconducting phase may have a helical magnetic correlation along the b axis.
Nuclear Ground State Properties in Strontium by Fast Beam Laser Spectroscopy
2002-01-01
Hyperfine structures and isotope shifts of strontium isotopes with A=78 to A=100 were measured by collinear fast beam laser spectroscopy. Nuclear spins, moments and changes in mean square charge radii are extracted from the data. The spins and moments of most of the odd isotopes are explained in the framework of the single particle model. The changes in mean square charge radii show a decrease with increasing neutron number below the N=50 shell closure. Above N=50 the charge radii increase regularly up to N=59 before revealing a strong discontinuity, indicating the onset of strong ground state deformation. A comparison of the droplet model shows that for the transitional isotopes below and above N=50, the zero point quadrupole motion describes part of the observed shell effect. Calculations carried out in the Hartree-Fock plus BCS model suggest an additional change in the surface region of the charge distribution at spherical shape. From these calculations it is furthermore proposed, that the isotopes $^7
Random-field Ising model on isometric lattices: Ground states and non-Porod scattering
Bupathy, Arunkumar; Banerjee, Varsha; Puri, Sanjay
2016-01-01
We use a computationally efficient graph cut method to obtain ground state morphologies of the random-field Ising model (RFIM) on (i) simple cubic (SC), (ii) body-centered cubic (BCC), and (iii) face-centered cubic (FCC) lattices. We determine the critical disorder strength Δc at zero temperature with high accuracy. For the SC lattice, our estimate (Δc=2.278 ±0.002 ) is consistent with earlier reports. For the BCC and FCC lattices, Δc=3.316 ±0.002 and 5.160 ±0.002 , respectively, which are the most accurate estimates in the literature to date. The small-r behavior of the correlation function exhibits a cusp regime characterized by a cusp exponent α signifying fractal interfaces. In the paramagnetic phase, α =0.5 ±0.01 for all three lattices. In the ferromagnetic phase, the cusp exponent shows small variations due to the lattice structure. Consequently, the interfacial energy Ei(L ) for an interface of size L is significantly different for the three lattices. This has important implications for nonequilibrium properties.
Rajak, A.; Chakrabarti, B. K.
2014-09-01
Here we first discuss briefly the quantum annealing technique. We then study the quantum annealing of Sherrington-Kirkpatrick spin glass model with the tuning of both transverse and longitudinal fields. Both the fields are time-dependent and vanish adiabatically at the same time, starting from high values. We solve, for rather small systems, the time-dependent Schrodinger equation of the total Hamiltonian by employing a numerical technique. At the end of annealing we obtain the final state having high overlap with the exact ground state(s) of classical spin glass system (obtained independently).
Electromagnetic Structure of Few-Nucleon Ground States
Marcucci, L E; Pena, M T; Piarulli, M; Schiavilla, R; Sick, I; Stadler, A; Van Orden, J W; Viviani, M
2015-01-01
Experimental form factors of the hydrogen and helium isotopes, extracted from an up-to-date global analysis of cross sections and polarization observables measured in elastic electron scattering from these systems, are compared to predictions obtained in three different theoretical approaches: the first is based on realistic interactions and currents, including relativistic corrections (labeled as the conventional approach); the second relies on a chiral effective field theory description of the strong and electromagnetic interactions in nuclei (labeled $\\chi$EFT); the third utilizes a fully relativistic treatment of nuclear dynamics as implemented in the covariant spectator theory (labeled CST). For momentum transfers below $Q \\lesssim 5$ fm$^{-1}$ there is satisfactory agreement between experimental data and theoretical results in all three approaches. However, at $Q \\gtrsim 5$ fm$^{-1}$, particularly in the case of the deuteron, a relativistic treatment of the dynamics, as is done in the CST, is necessary....
Radon concentrations in ground and drinking water in the state of Chihuahua, Mexico.
Villalba, L; Colmenero Sujo, L; Montero Cabrera, M E; Cano Jiménez, A; Rentería Villalobos, M; Delgado Mendoza, C J; Jurado Tenorio, L A; Dávila Rangel, I; Herrera Peraza, E F
2005-01-01
This paper reports (222)Rn concentrations in ground and drinking water of nine cities of Chihuahua State, Mexico. Fifty percent of the 114 sampled wells exhibited (222)Rn concentrations exceeding 11Bq/L, the maximum contaminant level (MCL) recommended by the USEPA. Furthermore, around 48% (123 samples) of the tap-water samples taken from 255 dwellings showed radon concentrations over the MCL. There is an apparent correlation between total dissolved solids and radon concentration in ground-water. The high levels of (222)Rn found may be entirely attributed to the nature of aquifer rocks.
Institute of Scientific and Technical Information of China (English)
LUAN Mao-tian; FAN Qing-lai
2006-01-01
Presented in this paper is a three-dimensional plastic limit analysis method of bearing capacity of the deeply-embedded large-diameter cylindrical structure in the cross-anisotropic soft ground. The most likely failure mechanism is assumed to be of a composite rupture surface which is composed of an individual wedge in the passive zone or two wedges in both active and passive zones near the mudline, depending on the separation or bonding state at the interface between the cylindrical structure and neighboring soils in the active wedge, and a truncated spherical slip surface at the base of the cylinder when the structure tends to overturn around a point located on the symmetry axis of the structure. The cylindrical structure and soil interaction system under consideration is also numerically analyzed by the finite element method by virtue of the general-purpose FEM software ABAQUS, in which the soil is assumed to obey tie Hill's criterion of yield. Both the failure mechanism assumed and the plastic limit analysis predictions are validated by numerical computations based on FEM. For the K0-consolidated ground of clays typically with anisotropic undrained strength property, it is indicated through a parametric study that limit analysis without consideration of anisotropy of soil overestimates the lateral ultimate bearing capacity of a deeply-embedded cylindrical structure in soft ground in a certain condition.
Ground-state properties of K-isotopes from laser and $\\beta$-NMR spectroscopy
Lievens, P; Rajabali, M M; Krieger, A R
By combining high-resolution laser spectroscopy with $\\beta$-NMR spectroscopy on polarized K-beams we aim to establish the ground-state spins and magnetic moments of the neutron-rich $^{48,49,50,51}$K isotopes from N=29 to N=32. Spins and magnetic moments of the odd-K isotopes up to N=28 reveal an inversion of the ground-state, from the normal $\\,{I}$=3/2 ($\\pi{d}_{3/2}^{-1}$) in $^{41-45}$K$\\to\\,{I}$=1/2 ($\\pi{s}_{1/2}^{-1}$) in $^{47}$K. This inversion of the proton single particle levels is related to the strong proton $d_{3/2}$ - neutron $f_{7/2}$ interaction which lowers the energy of the $\\pi{d}_{3/2}$ single particle state when filling the $\
Three-dimensional quantum calculations on the ground and excited state vibrations of ethylene
Groenenboom, Gerrit Cornelis
Three dimensional potential energy surfaces of the ground and excited states of ethylene were calculated at the MRCEPA (Multi Reference Coupled Electronic Pair Approximation) level. The modes included are the torsion, the CC stretch, and the symmetric scissors. Full vibrational calculations were performed using the Lanczos/grid method. The avoided crossing between the V and the R state was dealt with in a diabetic model. The ground state results agree within 3 up to the highest vibrational level known experimentally. The origin and the maximum of the V back arrow N band are calculated at 5.68 and 7.82 eV, respectively, approximately 0.2 eV above the somewhat ambiguous experimental values. This work considerably diminishes the existing gap of approximately 0.5 eV between theory and experiment.
Ground states of bilayered and extended t-J-U models
Energy Technology Data Exchange (ETDEWEB)
Voo, Khee-Kyun, E-mail: kkvoo@mail.oit.edu.tw
2015-09-04
The ground states of bilayered and extended t-J-U models are investigated with renormalized mean field theory. The trial wave functions are Gutzwiller projected Hartree–Fock states, and the site double occupancies are variational parameters. It is found that a spontaneous interlayer phase separation (PS) may arise in bilayers. In electron–hole doping asymmetric systems, the propensity for PS is stronger in electron doped bands. Via a PS, superconductivity can survive to lower doping densities, and antiferromagnetism in electron doped systems may survive to higher doping densities. The result is related to the superconducting cuprates. - Highlights: • Ground states in doped bilayered t-J-U models are studied. • Variational wave functions are Gutzwiller projected wave functions. • Site double occupancies are variational parameters. • Spontaneous interlayer phase separation may occur in bilayers. • Stronger tendency toward phase separation in electron doped bilayers.
Ground-State Cooling of a Mechanical Oscillator by Interference in Andreev Reflection
Stadler, P.; Belzig, W.; Rastelli, G.
2016-11-01
We study the ground-state cooling of a mechanical oscillator linearly coupled to the charge of a quantum dot inserted between a normal metal and a superconducting contact. Such a system can be realized, e.g., by a suspended carbon nanotube quantum dot with a capacitive coupling to a gate contact. Focusing on the subgap transport regime, we analyze the inelastic Andreev reflections which drive the resonator to a nonequilibrium state. For small coupling, we obtain that vibration-assisted reflections can occur through two distinct interference paths. The interference determines the ratio between the rates of absorption and emission of vibrational energy quanta. We show that ground-state cooling of the mechanical oscillator can be achieved for many of the oscillator's modes simultaneously or for single modes selectively, depending on the experimentally tunable coupling to the superconductor.
Vacuum polarization in the ground states of bi-muonic helium atoms
Energy Technology Data Exchange (ETDEWEB)
Frolov, Alexei M [Department of Chemistry, Queen' s University, Kingston, ON K7L 3N6 (Canada)
2004-11-28
The energies and bound-state properties of the bi-muonic helium-3 and helium-4 atoms in their ground 1{sup 1}(S = 0)-states are determined to very high accuracy. It is shown that the lowest order QED (and relativistic) effects play a significantly larger role in the case of bi-muonic {sup 3}He{mu}{sub 2} and {sup 4}He{mu}{sub 2} atoms than in the two-electron He-atoms. In particular, the effect of vacuum polarization and corresponding energy shifts for the ground 1{sup 1}(S 0)-states in the bi-muonic helium-3 and helium-4 atoms have been evaluated.
Spectroscopy of ground and excited states of pseudoscalar and vector charmonium and bottomonium
Negash, Hluf; Bhatnagar, Shashank
2016-07-01
In this paper, we calculate the mass spectrum, weak decay constants, two photon decay widths, and two-gluon decay widths of ground (1S) and radially excited (2S, 3S,…) states of pseudoscalar charmoniuum and bottomonium such as ηc and ηb, as well as the mass spectrum and leptonic decay constants of ground state (1S), excited (2S, 1D, 3S, 2D, 4S,…, 5D) states of vector charmonium and bottomonium such as J/ψ, and Υ, using the formulation of Bethe-Salpeter equation under covariant instantaneous ansatz (CIA). Our results are in good agreement with data (where ever available) and other models. In this framework, from the beginning, we employ a 4 × 4 representation for two-body (qq¯) BS amplitude for calculating both the mass spectra as well as the transition amplitudes. However, the price we have to pay is to solve a coupled set of equations for both pseudoscalar and vector quarkonia, which we have explicitly shown get decoupled in the heavy-quark approximation, leading to mass spectral equation with analytical solutions for both masses, as well as eigenfunctions for all the above states, in an approximate harmonic oscillator basis. The analytical forms of eigenfunctions for ground and excited states so obtained are used to evaluate the decay constants and decay widths for different processes.
Vexiau, R; Aymar, M; Bouloufa-Maafa, N; Dulieu, O
2015-01-01
We have calculated the isotropic $C\\_6$ coefficients characterizing the long-range van der Waals interaction between two identical heteronuclear alkali-metal diatomic molecules in the same arbitrary vibrational level of their ground electronic state $X^1\\Sigma^+$. We consider the ten species made up of $^7$Li, $^{23}$Na, $^{39}$K, $^{87}$Rb and $^{133}$Cs. Following our previous work [M.~Lepers \\textit{et.~al.}, Phys.~Rev.~A \\textbf{88}, 032709 (2013)] we use the sum-over-state formula inherent to the second-order perturbation theory, composed of the contributions from the transitions within the ground state levels, from the transition between ground-state and excited state levels, and from a crossed term. These calculations involve a combination of experimental and quantum-chemical data for potential energy curves and transition dipole moments. We also investigate the case where the two molecules are in different vibrational levels and we show that the Moelwyn-Hughes approximation is valid provided that it i...
Effects of a Group of High-Rise Structures on Ground Motions under Seismic Excitation
Directory of Open Access Journals (Sweden)
Qing-jun Chen
2015-01-01
Full Text Available A three-dimensional simulation was created to determine the seismic performance of coupled systems with a group of up to 100 pile-high-rise structures resting on soil layers using system modal, harmonic, and time domain analysis. The results demonstrated that the existence of a structural group mitigates the structural responses with respect to the single-structure-soil interaction (SSI and results in significantly nonuniform ground seismic motions. Due to the influence of a structural group, adjacent structures can exhibit fully alternating mechanical behavior, and buildings in the urban fringe are subjected to stronger shaking than downtown buildings. The overall trend of the influence of structural groups is that ground motions are lessened inside an urban area, and ground motions at the locations between structures differ from those at the locations of the structures. Moreover, the effective distance of a structural group on ground motions is associated with the urban width. Less distance between structures enhances the interaction effect. In addition, the soil properties can greatly influence the system’s seismic responses and can even completely change the effect trends. The results in our paper are consistent with the phenomena observed in the Mexico City earthquake and the 1976 earthquake in Friuli, Italy.
Community detection in networks: Structural communities versus ground truth
Hric, Darko; Darst, Richard K.; Fortunato, Santo
2014-12-01
Algorithms to find communities in networks rely just on structural information and search for cohesive subsets of nodes. On the other hand, most scholars implicitly or explicitly assume that structural communities represent groups of nodes with similar (nontopological) properties or functions. This hypothesis could not be verified, so far, because of the lack of network datasets with information on the classification of the nodes. We show that traditional community detection methods fail to find the metadata groups in many large networks. Our results show that there is a marked separation between structural communities and metadata groups, in line with recent findings. That means that either our current modeling of community structure has to be substantially modified, or that metadata groups may not be recoverable from topology alone.
Splitting of ISGMR strength in the light-mass nucleus 24Mg due to ground-state deformation
Directory of Open Access Journals (Sweden)
Y.K. Gupta
2015-09-01
Full Text Available The isoscalar giant monopole resonance (ISGMR strength distribution in 24Mg has been determined from background-free inelastic scattering of 386-MeV α particles at extreme forward angles, including 0∘. The ISGMR strength distribution has been observed for the first time to have a two-peak structure in a light-mass nucleus. This splitting of ISGMR strength is explained well by microscopic theory in terms of the prolate deformation of the ground state of 24Mg.
Theoretical study of the fragmentation pathways of norbornane in its doubly ionized ground state.
Knippenberg, Stefan; Hajgató, Balazs; François, Jean-Pierre; Deleuze, Michael S
2007-10-25
The potential energy surface of norbornane in its dicationic singlet ground state has been investigated in detail using density functional theory along with the nonlocal hybrid and gradient-corrected Becke three-parameter Lee-Yang-Parr functional (B3LYP) and the cc-pVDZ basis set. For the sake of more quantitative insight into the chemical reactions induced by double ionization of norbornane, this study was supplemented by a calculation of basic thermodynamic state functions coupled to a focal point analysis of energy differences obtained using correlation treatments and basis sets of improving quality, enabling an extrapolation of these energy differences at the CCSD(T) level in the limit of an asymptotically complete (cc-pV infinity Z) basis set. Our results demonstrate the likelihood of an ultrafast intramolecular rearrangement of the saturated hydrocarbon cage after a sudden removal of two electrons into a kinetically metastable five-membered cyclic C5H8+-CH+-CH3 intermediate, prior to a Coulomb explosion into C5H7+=CH2 and CH3+ fragments, which might explain a tremendous rise of electron-impact (e, 2e) ionization cross sections at electron binding energies around the double-ionization threshold. The first step is straightforward and strongly exothermic (DeltaH298 = -114.0 kcal mol-1). The second step is also exothermic (DeltaH298 = -10.2 kcal mol-1) but requires an activation enthalpy (DeltaH298) of 39.7 kcal/mol. The various factors governing the structure of this intermediate, such as electrostatic interactions, inductive effects, cyclic strains, and methylenic hyperconjugation interactions, are discussed in detail.
Long-range magnetic fields in the ground state of the Standard Model plasma
Boyarsky, Alexey; Shaposhnikov, Mikhail
2012-01-01
In thermal equilibrium the ground state of the plasma of Standard Model particles is determined by temperature and exactly conserved combinations of baryon and lepton numbers. We show that at non-zero values of the global charges a translation invariant and homogeneous state of the plasma becomes unstable and the system transits into a new state, containing a large-scale magnetic field. The origin of this effect is the parity-breaking character of weak interactions and chiral anomaly. This situation can occur in the early Universe and may play an important role in its subsequent evolution.
Long-Range Magnetic Fields in the Ground State of the Standard Model Plasma
Boyarsky, Alexey; Ruchayskiy, Oleg; Shaposhnikov, Mikhail
2012-09-01
In thermal equilibrium the ground state of the plasma of Standard Model particles is determined by temperature and exactly conserved combinations of baryon and lepton numbers. We show that at nonzero values of the global charges a translation invariant and homogeneous state of the plasma becomes unstable and the system transits into a new equilibrium state, containing a large-scale magnetic field. The origin of this effect is the parity-breaking character of weak interactions and chiral anomaly. This situation could occur in the early Universe and may play an important role in its subsequent evolution.
Ground state of an antiferromagnetic superconductor in the presence of a homogeneous magnetic field
Energy Technology Data Exchange (ETDEWEB)
Suzumura, Y.; Naji, A.D.S. (Waterloo Univ., Ontario (Canada). Dept. of Physics)
1981-11-01
The effect of a homogeneous magnetic field, H/sub 0/. on the ground state of an antiferromagnetic superconductor has been investigated. Assuming a one-dimensional like half-filled band, a new state has been found having gapless superconductivity and H/sub 0/-dependent order parameter. This state exists for Hsub(Q)/..delta../sub 0/ > 0.22 and when ..delta.. - Hsub(Q) <= H/sub 0/ < ..delta.. + Hsub(Q) Hsub(Q) is the staggered magnetic field, ..delta.. is the superconducting order parameter and ..delta../sub 0/ is ..delta.. in the absence of Hsub(Q) and H/sub 0/.
Ground-state isolation and discrete flows in a rationally extended quantum harmonic oscillator
Cariñena, José F
2016-01-01
Ladder operators for the simplest version of a rationally extended quantum harmonic oscillator (REQHO) are constructed by applying a Darboux transformation to the quantum harmonic oscillator system. It is shown that the physical spectrum of the REQHO carries a direct sum of a trivial and an infinite-dimensional irreducible representation of the polynomially deformed bosonized osp(1|2) superalgebra. In correspondence with this the ground state of the system is isolated from other physical states but can be reached by ladder operators via non-physical energy eigenstates, which belong to either an infinite chain of similar eigenstates or to the chains with generalized Jordan states. We show that the discrete chains of the states generated by ladder operators and associated with physical energy levels include six basic generalized Jordan states, in comparison with the two basic Jordan states entering in analogous discrete chains for the quantum harmonic oscillator.
Kvaal, Simen; Helgaker, Trygve
2015-11-14
The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.
Browne, W.R.; J. McGarvey, J.
2007-01-01
In the decades since its discovery and somewhat limited early applications, Raman scattering has become the basis for the development of a variety of methods for probing molecular structure both in ground and electronically excited states. In this review, following a brief look at the underlying pri
Browne, W.R.; J. McGarvey, J.
In the decades since its discovery and somewhat limited early applications, Raman scattering has become the basis for the development of a variety of methods for probing molecular structure both in ground and electronically excited states. In this review, following a brief look at the underlying
Institute of Scientific and Technical Information of China (English)
XIE Bing-Hao; ZHANG Hong-Biao; CHEN Jing-Ling
2002-01-01
An algebraic diagonalization method is proposed. As two examples, the Hamiltonians of BCS ground stateunder mean-field approximation and XXZ antiferromagnetic model in linear spin-wave frame have been diagonalized byusing SU(2), SU(1,1) Lie algebraic method, respectively. Meanwhile, the eigenstates of the above two models are revealedto be SU(2), SU(1,1) coherent states, respectively. The relation between the usual Bogoliubov Valatin transformationand the algebraic method in a special case is also discussed.
Ground-state charge transfer as a mechanism for surface-enhanced Raman scattering
Lippitsch, Max E.
1984-03-01
A model is presented for the contribution of ground-state charge transfer between a metal and adsorbate to surface-enhanced Raman scattering (SERS). It is shown that this contribution can be understood using the vibronic theory for calculating Raman intensities. The enhancement is due to vibronic coupling of the molecular ground state to the metal states, the coupling mechanism being a modulation of the ground-state charge-transfer energy by the molecular vibrations. An analysis of the coupling operator gives the selection rules for this process, which turn out to be dependent on the overall symmetry of the adsorbate-metal system, even if the charge transfer is small enough for the symmetry of the adsorbate to remain the same as that of the free molecule. It is shown that the model can yield predictions on the properties of SERS, e.g., specificity to adsorption geometry, appearance of forbidden bands, dependence on the applied potential, and dependence on the excitation wavelength. The predictions are in good agreement with experimental results. It is also deduced from this model that in many cases atomic-scale roughness is a prerequisite for the observation of SERS. A result on the magnitude of the enhancement can only be given in a crude approximation. Although in most cases an additional electromagnetic enhancement seems to be necessary to give an observable signal, this charge-transfer mechanism should be important in many SERS systems.
Study on the effect of ground motion direction on the response of engineering structure
Sun, Menghan; Fan, Feng; Sun, Baitao; Zhi, Xudong
2016-12-01
Due to the randomness of earthquake wave magnitude and direction, and the uncertain direction of strong axis and weak axis in the construction of engineering structures, the effect of the direction of ground motion on a structure are studied herein. Ground motion records usually contain three vertical ground motion data, which are obtained by sensors arranged in accordance with the EW (East -West) direction, NS (South- North) direction and perpendicular to the surface ( z) direction, referring to the construction standard of seismic stations. The seismic records in the EW and NS directions are converted to Cartesian coordinates in accordance with the rotation of θ = 0°-180°, and consequently, a countless group of new ground motion time histories are obtained. Then, the characteristics of the ground motion time history and response spectrum of each group were studied, resulting in the following observations: (1) the peak and phase of ground motion are changed with the rotation of direction θ, so that the direction θ of the maximum peak ground motion can be determined; (2) response spectrum values of each group of ground motions change along with the direction θ, and their peak, predominant period and declining curve are also different as the changes occur; then, the angle θ in the direction of the maximum peak value or the widest predominant period can be determined; and (3) the seismic response of structures with different directions of ground motion inputs has been analyzed under the same earthquake record, and the results show the difference. For some ground motion records, such as the Taft seismic wave, these differences are significant. Next, the Lushan middle school gymnasium structure was analyzed and the calculation was checked using the proposed method, where the internal force of the upper space truss varied from 25% to 28%. The research results presented herein can be used for reference in choosing the ground motion when checking the actual damage
Routh, J A; Pringle, J; Mohr, M; Bidol, S; Arends, K; Adams-Cameron, M; Hancock, W T; Kissler, B; Rickert, R; Folster, J; Tolar, B; Bosch, S; Barton Behravesh, C; Williams, I T; Gieraltowski, L
2015-11-01
On 23 May 2011, CDC identified a multistate cluster of Salmonella Heidelberg infections and two multidrug-resistant (MDR) isolates from ground turkey retail samples with indistinguishable pulsed-field gel electrophoresis patterns. We defined cases as isolation of outbreak strains in persons with illness onset between 27 February 2011 and 10 November 2011. Investigators collected hypothesis-generating questionnaires and shopper-card information. Food samples from homes and retail outlets were collected and cultured. We identified 136 cases of S. Heidelberg infection in 34 states. Shopper-card information, leftover ground turkey from a patient's home containing the outbreak strain and identical antimicrobial resistance profiles of clinical and retail samples pointed to plant A as the source. On 3 August, plant A recalled 36 million pounds of ground turkey. This outbreak increased consumer interest in MDR Salmonella infections acquired through United States-produced poultry and played a vital role in strengthening food safety policies related to Salmonella and raw ground poultry.
Directory of Open Access Journals (Sweden)
Baiyu Liu
2014-01-01
Full Text Available We consider a class of coupled nonlinear Schrödinger systems with potential terms and combined power-type nonlinearities. We establish the existence of ground states, by using a variational method. As an application, some symmetry results for ground states of Schrödinger systems with harmonic potential terms are obtained.
Institute of Scientific and Technical Information of China (English)
姜伟; 魏国柱; 杜安; 张起
2002-01-01
The properties of the ground state in the spin-2 transverse Ising model with the presence of a crystal field arestudied by using the effective-field theory with correlations. The longitudinal and transverse magnetizations, the phasediagram and the internal energy in the ground state are given numerically for a honeycomb lattice (z=3).
Institute of Scientific and Technical Information of China (English)
姜伟; 魏国柱; 等
2002-01-01
The properties of the ground state in the spin-2 transverse Ising model with the presence of a crystal of a crystal field are studied by using the effective-field theory with correlations,The longitudinal and transverse magnetizations,the phase diagram and the internal energy in the ground state are given numerically for a honeycomb lattice(z=3).
Competing ground states of strongly correlated bosons in the Harper-Hofstadter-Mott model
Natu, Stefan S.; Mueller, Erich J.; Das Sarma, S.
2016-06-01
Using an efficient cluster approach, we study the physics of two-dimensional lattice bosons in a strong magnetic field in the regime where the tunneling is much weaker than the on-site interaction strength. We study both the dilute, hard-core bosons at filling factors much smaller than unity occupation per site and the physics in the vicinity of the superfluid-Mott lobes as the density is tuned away from unity. For hard-core bosons, we carry out extensive numerics for a fixed flux per plaquette ϕ =1 /5 and ϕ =1 /3 . At large flux, the lowest-energy state is a strongly correlated superfluid, analogous to He-4, in which the order parameter is dramatically suppressed, but nonzero. At filling factors ν =1 /2 ,1 , we find competing incompressible states which are metastable. These appear to be commensurate density wave states. For small flux, the situation is reversed and the ground state at ν =1 /2 is an incompressible density wave solid. Here, we find a metastable lattice supersolid phase, where superfluidity and density wave order coexist. We then perform careful numerical studies of the physics near the vicinity of the Mott lobes for ϕ =1 /2 and ϕ =1 /4 . At ϕ =1 /2 , the superfluid ground state has commensurate density wave order. At ϕ =1 /4 , incompressible phases appear outside the Mott lobes at densities n =1.125 and n =1.25 , corresponding to filling fractions ν =1 /2 and 1, respectively. These phases, which are absent in single-site mean-field theory, are metastable and have slightly higher energy than the superfluid, but the energy difference between them shrinks rapidly with increasing cluster size, suggestive of an incompressible ground state. We thus explore the interplay between Mott physics, magnetic Landau levels, and superfluidity, finding a rich phase diagram of competing compressible and incompressible states.
Ground Water Atlas of the United States: Segment 1, California, Nevada
Planert, Michael; Williams, John S.
1995-01-01
California and Nevada compose Segment 1 of the Ground Water Atlas of the United States. Segment 1 is a region of pronounced physiographic and climatic contrasts. From the Cascade Mountains and the Sierra Nevada of northern California, where precipitation is abundant, to the Great Basin in Nevada and the deserts of southern California, which have the most arid environments in the United States, few regions exhibit such a diversity of topography or environment. Since the discovery of gold in the mid-1800's, California has experienced a population, industrial, and agricultural boom unrivaled by that of any other State. Water needs in California are very large, and the State leads the United States in agricultural and municipal water use. The demand for water exceeds the natural water supply in many agricultural and nearly all urban areas. As a result, water is impounded by reservoirs in areas of surplus and transported to areas of scarcity by an extensive network of aqueducts. Unlike California, which has a relative abundance of water, development in Nevada has been limited by a scarcity of recoverable freshwater. The Truckee, the Carson, the Walker, the Humboldt, and the Colorado Rivers are the only perennial streams of significance in the State. The individual basin-fill aquifers, which together compose the largest known ground-water reserves, receive little annual recharge and are easily depleted. Nevada is sparsely populated, except for the Las Vegas, the Reno-Sparks, and the Carson City areas, which rely heavily on imported water for public supplies. Although important to the economy of Nevada, agriculture has not been developed to the same degree as in California due, in large part, to a scarcity of water. Some additional ground-water development might be possible in Nevada through prudent management of the basin-fill aquifers and increased utilization of ground water in the little-developed carbonate-rock aquifers that underlie the eastern one-half of the State
Construction of the ground state in nonrelativistic QED by continuous flows
Bach, Volker; Könenberg, Martin
For a nonrelativistic hydrogen atom minimally coupled to the quantized radiation field we construct the ground state projection P by a continuous approximation scheme as an alternative to the iteration scheme recently used by Fröhlich, Pizzo, and the first author [V. Bach, J. Fröhlich, A. Pizzo, Infrared-finite algorithms in QED: The groundstate of an atom interacting with the quantized radiation field, Comm. Math. Phys. (2006), doi: 10.1007/s00220-005-1478-3]. That is, we construct P=limP as the limit of a continuously differentiable family ()t⩾0 of ground state projections of infrared regularized Hamiltonians H. Using the ODE solved by this family of projections, we show that the norm ‖P‖ of their derivative is integrable in t which in turn yields the convergence of P by the fundamental theorem of calculus.
Ground State Properties of New Element Z = 113 and Its Alpha Decay Chain
Institute of Scientific and Technical Information of China (English)
TAI Fei; CHEN Ding-Han; XU Chang; REN Zhong-Zhou
2005-01-01
@@ We investigate the ground state properties of the new element 278113 and of the α-decay chain with different models, where the new element Z = 113 has been produced at RIKEN in Japan by cold-fusion reaction [Morita et al.J.Phys.Soc.Jpn.73 (2004) 2593].The experimental decay energies are reproduced by the deformed relativistic mean-field model, by the Skyrme-Hartree-Fock (SHF) model, and by the macroscopic-microscopic model.Theoretical half-lives also reasonably agree with the data.Calculations further show that prolate deformation is important for the ground states of the nuclei in the α-decay chain of 278113.The common points and differences among different models are compared and discussed.
Electromagnetically-induced-transparency ground-state cooling of long ion strings
Lechner, Regina; Maier, Christine; Hempel, Cornelius; Jurcevic, Petar; Lanyon, Ben P.; Monz, Thomas; Brownnutt, Michael; Blatt, Rainer; Roos, Christian F.
2016-05-01
Electromagnetically-induced-transparency (EIT) cooling is a ground-state cooling technique for trapped particles. EIT offers a broader cooling range in frequency space compared to more established methods. In this work, we experimentally investigate EIT cooling in strings of trapped atomic ions. In strings of up to 18 ions, we demonstrate simultaneous ground-state cooling of all radial modes in under 1 ms. This is a particularly important capability in view of emerging quantum simulation experiments with large numbers of trapped ions. Our analysis of the EIT cooling dynamics is based on a technique enabling single-shot measurements of phonon numbers, by rapid adiabatic passage on a vibrational sideband of a narrow transition.
Influence of free carriers on exciton ground states in quantum wells
Energy Technology Data Exchange (ETDEWEB)
Klochikhin, A.A. [Ioffe Physical Technical Institute, 194021 St. Petersburg (Russian Federation); Nuclear Physics Institute, 350000 St. Petersburg (Russian Federation); Kochereshko, V.P., E-mail: vladimir.kochereshko@mail.ioffe.ru [Ioffe Physical Technical Institute, 194021 St. Petersburg (Russian Federation); Spin Optics Laboratory, St. Petersburg State University, 198904 St. Petersburg (Russian Federation); Tatarenko, S. [CEA-CNRS Group “Nanophysique et Semiconducteurs”, Institut Néel, CNRS and Universite Joseph Fourier, 25 Avenue des Martyrs, 38042 Grenoble (France)
2014-10-15
The influence of free carriers on the ground state of the exciton at zero magnetic field in a quasi-two-dimensional quantum well that contains a gas of free electrons is considered in the framework of the random phase approximation. The effects of the exciton–charge-density interaction and the inelastic scattering processes due to the electron–electron exchange interaction are taken into account. The effect of phase-space filling is considered using an approximate approach. The results of the calculation are compared with the experimental data. - Highlights: • We discussed the effect of free carriers on the exciton ground state in quantum wells. • The processes of exciton–electron scattering become the most important for excitons in doped QWs. • The direct Coulomb scattering can be neglected. • The most important becomes the exchange inelastic exciton–electron scattering.
VARIATIONAL CALCULATION ON GROUND-STATE ENERGY OF BOUND POLARONS IN PARABOLIC QUANTUM WIRES
Institute of Scientific and Technical Information of China (English)
WANG ZHUANG-BING; WU FU-LI; CHEN QING-HU; JIAO ZHENG-KUAN
2001-01-01
Within the framework of Feynman path-integral variational theory, we calculate the ground-state energy of a polaron in parabolic quantum wires in the presence of a Coulomb potential. It is shown that the polaronic correction to the ground-state energy is more sensitive to the electron-phonon coupling constant than the Coulomb binding parameter,and it increases monotonically with decreasing effective wire radius. Moreover, compared to the results obtained by Feynman Haken variational path-integral theory, we obtain better results within the Feynman path-integral variational approach (FV approach). Applying our calculation to several polar semiconductor quantum wires, we find that the polaronic correction can be considerably large.
Ultracold Dipolar Gas of Fermionic 23Na40 K Molecules in Their Absolute Ground State.
Park, Jee Woo; Will, Sebastian A; Zwierlein, Martin W
2015-05-22
We report on the creation of an ultracold dipolar gas of fermionic 23Na40 K molecules in their absolute rovibrational and hyperfine ground state. Starting from weakly bound Feshbach molecules, we demonstrate hyperfine resolved two-photon transfer into the singlet X 1Σ+|v=0,J=0⟩ ground state, coherently bridging a binding energy difference of 0.65 eV via stimulated rapid adiabatic passage. The spin-polarized, nearly quantum degenerate molecular gas displays a lifetime longer than 2.5 s, highlighting NaK's stability against two-body chemical reactions. A homogeneous electric field is applied to induce a dipole moment of up to 0.8 D. With these advances, the exploration of many-body physics with strongly dipolar Fermi gases of 23Na40K molecules is within experimental reach.
Relativistic analysis of nuclear ground state densities at 135 to 200 MeV
Indian Academy of Sciences (India)
M A Suhail; N Neeloffer; Z A Khan
2005-12-01
A relativistic analysis of p + 40Ca elastic scattering with different nuclear ground state target densities at 135 to 200 MeV is presented in this paper. It is found that the IGO densities are more consistent in reproducing the data over the energy range considered here. The reproduction of spin-rotation-function data with the simultaneous fitting of differential cross-section and analyzing power, and the appearance of wine-bottle-bottom shaped Re eff() in the transition energy region, sensitively depends on the input nuclear ground state densities and are not solely the relativistic characteristic signatures. We also found that the wine-bottle-bottom shaped Re eff() is preferred by the spin observables in the transition energy region (i.e. 181 MeV to 200 MeV).
Adiabatic mixed-field orientation of ground-state-selected carbonyl sulfide molecules
Kienitz, Jens S; Mullins, Terry; Długołęcki, Karol; González-Férez, Rosario; Küpper, Jochen
2016-01-01
We experimentally demonstrated strong adiabatic mixed-field orientation of carbonyl sulfide molecules (OCS) in their absolute ground state of $\\text{N}_{\\text{up}}/\\text{N}_{\\text{tot}}=0.882$. OCS was oriented in combined non-resonant laser and static electric fields inside a two-plate velocity map imaging spectrometer. The transition from non-adiabatic to adiabatic orientation for the rotational ground state was studied by varying the applied laser and static electric field. Above static electric field strengths of 10~kV/cm and laser intensities of $10^{11} \\text{W/cm}^2$ the observed degree of orientation reached a plateau. These results are in good agreement with computational solutions of the time-dependent Schr\\"odinger equation.
Prospects for the formation of ultracold polar ground state KCs molecules via an optical process
Borsalino, D; Aymar, M; Luc-Koenig, E; Dulieu, O; Bouloufa-Maafa, N
2015-01-01
Heteronuclear alkali-metal dimers represent the class of molecules of choice for creating samples of ultracold molecules exhibiting an intrinsic large permanent electric dipole moment. Among them, the KCs molecule, with a permanent dipole moment of 1.92 Debye still remains to be observed in ultracold conditions. Based on spectroscopic studies available in the literature completed by accurate ab initio calculations, we propose several optical coherent schemes to create ultracold bosonic and fermionic KCs molecules in their absolute rovibrational ground level, starting from a weakly bound level of their electronic ground state manifold. The processes rely on the existence of convenient electronically excited states allowing an efficient stimulated Raman adiabatic transfer of the level population.
Study of ground and excited state decays in N ≈ Z Ag nuclei
Directory of Open Access Journals (Sweden)
Moschner K.
2015-01-01
Full Text Available A decay spectroscopy experiment was performed within the EURICA campaign at RIKEN in 2012. It aimed at the isomer and particle spectroscopy of excited states and ground states in the mass region below the doubly magic 100Sn. The N = Z nuclei 98In, 96Cd and 94Ag were of particular interest for the present study. Preliminary results on the neutron deficient nuclei 93Ag and 94Ag are presented. In 94Ag a more precise value for the half-life of the ground state’s superallowed Fermi transition was deduced. In addition the energy spectra of the mentioned decay could be reproduced through precise Geant4 simulations of the used active stopper SIMBA. This will enable us to extract Qβ values from the measured data. The decay of 93Ag is discussed based on the observed implantation-decay correlation events.
Candidates for Long Lived High-K Ground States in Superheavy Nuclei
Jachimowicz, P; Skalski, J
2015-01-01
On the basis of systematic calculations for 1364 heavy and superheavy nuclei, including odd-systems, we have found a few candidates for high-K ground states in superheavy nuclei. The macroscopic-microscopic model based on the deformed Woods-Saxon single particle potential which we use offers a reasonable description of SH systems, including known: nuclear masses, $Q_{\\alpha}$-values, fission barriers, ground state deformations, super- and hyper-deformed minima in the heaviest nuclei. %For odd and odd-odd systems, both ways of including pairing correlations, % blocking and the quasi-particle method, have been applied. Exceptionally untypical high-K intruder contents of the g.s. found for some nuclei accompanied by a sizable excitation of the parent configuration in daughter suggest a dramatic hindrance of the $\\alpha$-decay. Multidimensional hyper-cube configuration - constrained calculations of the Potential Energy Surfaces (PES's) for one especially promising candidate, $^{272}$ Mt, shows a $\\backsimeq$ 6 Me...
Ground state energy of a non-integer number of particles with δ attractive interactions
Brunet, Éric; Derrida, Bernard
2000-04-01
We show how to define and calculate the ground state energy of a system of quantum particles with δ attractive interactions when the number of particles n is non-integer. The question is relevant to obtain the probability distribution of the free energy of a directed polymer in a random medium. When one expands the ground state energy in powers of the interaction, all the coefficients of the perturbation series are polynomials in n, allowing to define the perturbation theory for non-integer n. We develop a procedure to calculate all the cumulants of the free energy of the directed polymer and we give explicit, although complicated, expressions of the first three cumulants.
Ground state correlations and mean-field in $^{16}O$, 2
Mihaila, B; Mihaila, Bogdan; Heisenberg, Jochen H.
2000-01-01
We continue the investigations of the $^{16}$O ground state using the coupled-cluster expansion [$\\exp({\\bf S})$] method with realistic nuclear interaction. In this stage of the project, we take into account the three nucleon interaction, and examine in some detail the definition of the internal Hamiltonian, thus trying to correct for the center-of-mass motion. We show that this may result in a better separation of the internal and center-of-mass degrees of freedom in the many-body nuclear wave function. The resulting ground state wave function is used to calculate the "theoretical" charge form factor and charge density. Using the "theoretical" charge density, we generate the charge form factor in the DWBA picture, which is then compared with the available experimental data. The longitudinal response function in inclusive electron scattering for $^{16}$O is also computed.
Towards the measurement of the ground-state hyperfine splitting of antihydrogen
Energy Technology Data Exchange (ETDEWEB)
Juhasz, Bertalan, E-mail: bertalan.juhasz@oeaw.ac.at [Austrian Academy of Sciences, Stefan Meyer Institute for Subatomic Physics (Austria)
2012-12-15
The ASACUSA collaboration at the Antiproton Decelerator of CERN is planning to measure the ground-state hyperfine splitting of antihydrogen using an atomic beam line, which will consist of a superconducting cusp trap as a source of partially polarized antihydrogen atoms, a radiofrequency spin-flip cavity, a superconducting sextupole magnet as spin analyser, and an antihydrogen detector. This will be a measurement of the antiproton magnetic moment, and also a test of the CPT invariance. Monte Carlo simulations predict that the antihydrogen ground-state hyperfine splitting can be determined with a relative precision of better than {approx} 10{sup - 6}. The first preliminary measurements of the hyperfine transitions will start in 2011.
Lower ground state due to counter-rotating wave interaction in trapped ion system
Liu, T; Feng, M
2007-01-01
We consider a single ion confined in a trap under radiation of two traveling waves of lasers. In the strong-excitation regime and without the restriction of Lamb-Dicke limit, the Hamiltonian of the system is similar to a driving Jaynes-Cummings model without rotating wave approximation (RWA). The approach we developed enables us to present a complete eigensolutions, which makes it available to compare with the solutions under the RWA. We find that, the ground state in our non-RWA solution is energically lower than the counterpart under the RWA. If we have the ion in the ground state, it is equivalent to a spin dependent force on the trapped ion. Discussion is made for the difference between the solutions with and without the RWA, and for the relevant experimental test, as well as for the possible application in quantum information processing.
Universal Wave-Function Overlap and Universal Topological Data from Generic Gapped Ground States.
Moradi, Heidar; Wen, Xiao-Gang
2015-07-17
We propose a way-universal wave-function overlap-to extract universal topological data from generic ground states of gapped systems in any dimensions. Those extracted topological data might fully characterize the topological orders with a gapped or gapless boundary. For nonchiral topological orders in (2+1)D, these universal topological data consist of two matrices S and T, which generate a projective representation of SL(2,Z) on the degenerate ground state Hilbert space on a torus. For topological orders with a gapped boundary in higher dimensions, these data constitute a projective representation of the mapping class group MCG(M^{d}) of closed spatial manifold M^{d}. For a set of simple models and perturbations in two dimensions, we show that these quantities are protected to all orders in perturbation theory. These overlaps provide a much more powerful alternative to the topological entanglement entropy and allow for more efficient numerical implementations.
ON THE RADIAL GROUND STATE OFP-LAPLACIAN EQUATION WITH GRADIENT TERM PERTURBATION
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
In this paper,authors consider the existence,uniqueness and nonexistence of the radial ground state to the following p-Laplacian equation:△pu+uq-|Dulσ=0,x ∈Rn,where 2≤p
High-precision quadrupole moment reveals significant intruder component in 20 13 33Al ground state
Heylen, H.; De Rydt, M.; Neyens, G.; Bissell, M. L.; Caceres, L.; Chevrier, R.; Daugas, J. M.; Ichikawa, Y.; Ishibashi, Y.; Kamalou, O.; Mertzimekis, T. J.; Morel, P.; Papuga, J.; Poves, A.; Rajabali, M. M.; Stödel, C.; Thomas, J. C.; Ueno, H.; Utsuno, Y.; Yoshida, N.; Yoshimi, A.
2016-09-01
The electric quadrupole moment of the 20 13 33Al ground state, located at the border of the island of inversion, was obtained using continuous-beam β -detected nuclear quadrupole resonance (β -NQR). From the measured quadrupole coupling constant νQ=2.31 (4 ) MHz in an α -Al2O3 crystal, a precise value for the electric quadrupole moment is extracted: 33Al>Qs 141 (3 ) mb. A comparison with large-scale shell model calculations shows that 33Al has at least 50% intruder configurations in the ground state wave function, favoring the excitation of two neutrons across the N =20 shell gap. 33Al therefore clearly marks the gradual transition north of the deformed Na and Mg nuclei towards the normal Z ≥14 isotopes.
Ground State Density Distribution of Bose-Fermi Mixture in a One-Dimensional Harmonic Trap
Institute of Scientific and Technical Information of China (English)
HAO Ya-Jiang
2011-01-01
By the density-functional calculation we investigate the ground-state properties of Bose-Fermi mixture confined in one-dimensional harmonic traps. The homogeneous mixture of bosons and polarized fermions with contact interaction can be exactly solved by the Bethe-ansatz method. After giving the exact formula of ground state energy density, we employ the local-density approximation to determine the density distribution of each component. It is shown that with the increase in interaction, the total density distribution evolves to Fermi-like distribution and the system exhibits phase separation between two components when the interaction is strong enough but finite. While in the infinite interaction limit both bosons and fermions display the completely same Fermi-like distributions and phase separation disappears.
Simulated Annealing for Ground State Energy of Ionized Donor Bound Excitons in Semiconductors
Institute of Scientific and Technical Information of China (English)
YANHai-Qing; TANGChen; LIUMing; ZHANGHao; ZHANGGui-Min
2004-01-01
We present a global optimization method, called the simulated annealing, to the ground state energies of excitons. The proposed method does not require the partial derivatives with respect to each variational parameter or solving an eigenequation, so the present method is simpler in software programming than the variational method,and overcomes the major difficulties. The ground state energies of ionized-donor-bound excitons (D+,X) have beencal culated variationally for all values of effective electron-to-hole mass ratio σ. They are compared with those obtained by the variational method. The results obtained demonstrate that the proposed method is simple, accurate, and has more advantages than the traditional methods in calculation.
Simulated Annealing for Ground State Energy of Ionized Donor Bound Excitons in Semiconductors
Institute of Scientific and Technical Information of China (English)
YAN Hai-Qing; TANG Chen; LIU Ming; ZHANG Hao; ZHANG Gui-Min
2004-01-01
We present a global optimization method, called the simulated annealing, to the ground state energies of excitons. The proposed method does not require the partial derivatives with respect to each variational parameter or solving an eigenequation, so the present method is simpler in software programming than the variational method,and overcomes the major difficulties. The ground state energies of ionized-donor-bound excitons (D+, X) have been calculated variationally for all values of effective electron-to-hole mass ratio σ. They are compared with those obtained by the variational method. The results obtained demonstrate that the proposed method is simple, accurate, and has more advantages than the traditional methods in calculation.
Ground-State Phase Diagram of S = 2 Heisenberg Chains with Alternating Single-Site Anisotropy
Hida, Kazuo
2014-03-01
The ground-state phase diagram of S = 2 antiferromagnetic Heisenberg chains with coexisting uniform and alternating single-site anisotropies is investigated by the numerical exact diagonalization and density matrix renormalization group methods. We find the Haldane, large-D, Néel, period-doubled Néel, gapless spin fluid, quantized and partial ferrimagnetic phases. The Haldane phase is limited to the close neighborhood of the isotropic point. Within numerical accuracy, the transition from the gapless spin-fluid phase to the period-doubled Néel phase is a direct transition. Nevertheless, the presence of a narrow spin-gap phase between these two phases is suggested on the basis of the low-energy effective theory. The ferrimagnetic ground state is present in a wide parameter range. This suggests the realization of magnetized single-chain magnets with a uniform spin magnitude by controlling the environment of each magnetic ion without introducing ferromagnetic interactions.
Extremal Optimization for Ground States of the Sherrington-Kirkpatrick Spin Glass with Levy Bonds
Boettcher, Stefan
2013-03-01
Using the Extremal Optimization heuristic (EO),[3] ground states of the SK-spin glass are studied with bonds J distributed according to a Levy distribution P (J) ~ 1 /| J | 1 + α with | J | > 1 and 1 model with Gaussian bonds.[4] We find that the energies attain universally the Parisi-energy of the SK when the second moment of P(J) exists (α > 2). They compare favorably with recent one-step replica symmetry breaking predictions well below α = 2 . Near α = 2 , the simulations deviate significantly from theoretical expectations. The finite-size corrections exponent ω decays from the putative SK value ωSK =2/3 already well above α = 2 . The exponent ρ for the scaling of ground state energy fluctuations with system size decays linearly from its SK value for decreasing α and vanishes at α = 1 . Supported through NSF grant DMR-#1207431
High-precision quadrupole moment reveals significant intruder component in 33Al20 ground state
Heylen, H; Neyens, G; Bissell, M L; Caceres, L; Chevrier, R; Daugas, J M; Ichikawa, Y; Ishibashi, Y; Kamalou, O; Mertzimekis, T J; Morel, P; Papuga, J; Poves, A; Rajabali, M M; Stodel, C; Thomas, J C; Ueno, H; Utsuno, Y; Yoshida, N; Yoshimi, A
2016-01-01
The electric quadrupole moment of the 33Al20 ground state, located at the border of the island of inversion, was obtained using continuous-beam beta-detected nuclear quadrupole resonance (beta-NQR). From the measured quadrupole coupling constant Q = 2.31(4) MHz in an alpha-Al2O3 crystal, a precise value for the electric quadrupole moment is extracted: Qs= 141(3) mb. A comparison with large-scale shell model calculations shows that 33Al has at least 50% intruder configurations in the ground state wave function, favoring the excitation of two neutrons across the N = 20 shell gap. 33Al therefore clearly marks the gradual transition north of the deformed Na and Mg nuclei towards the normal Z>14 isotopes.
Jaouadi, Amine; Lefebvre, Roland; Atabek, Osman
2017-06-01
A semiclassical model supporting the destructive interference interpretation of zero-width resonances (ZWRs) is extended to wavelengths inducing c--type curve crossing situations in Na2 strong-field dissociation. This opens the possibility to get critical couples of wavelengths λ and field intensities I to reach ZWRs associated with the ground vibrationless level v =0 , that, contrary to other vibrational states (v >0 ), is not attainable for the commonly referred c+-type crossings. The morphology of such ZWRs in the laser (I ,λ ) parameter plane and their usefulness in filtration strategies aiming at molecular cooling down to the ground v =0 state are examined within the frame of an adiabatic transport scheme.
Triplet-singlet conversion in ultracold Cs$_2$ and production of ground state molecules
Bouloufa, Nadia; Aymar, Mireille; Dulieu, Olivier
2010-01-01
We propose a process to convert ultracold metastable Cs$_2$ molecules in their lowest triplet state into (singlet) ground state molecules in their lowest vibrational levels. Molecules are first pumped into an excited triplet state, and the triplet-singlet conversion is facilitated by a two-step spontaneous decay through the coupled $A^{1}\\Sigma_{u}^{+} \\sim b ^{3}\\Pi_{u}$ states. Using spectroscopic data and accurate quantum chemistry calculations for Cs$_2$ potential curves and transition dipole moments, we show that this process has a high rate and competes favorably with the single-photon decay back to the lowest triplet state. In addition, we demonstrate that this conversion process represents a loss channel for vibrational cooling of metastable triplet molecules, preventing an efficient optical pumping cycle down to low vibrational levels.
Effect of ship structure and size on grounding and collision damage distributions
DEFF Research Database (Denmark)
Pedersen, Preben Terndrup; Zhang, Shengming
2000-01-01
of the ship have the same probability density distributions regardless of a particular structural design and ship size.The present paper explores analytical methods for assessing the overall effect of structural design on the damage distributions in accidental grounding and collisions. The results...... of a larger relative damage length than that of a smaller ship in grounding damage. On the other hand, the damages to the side structure caused by ship collisions are found to be relatively smaller for large ships.The main conclusion is that the existing IMO damage distributions will severely underestimate...
Quantum spin liquid ground states of the Heisenberg-Kitaev model on the triangular lattice
Kos, Pavel; Punk, Matthias
2017-01-01
We study quantum disordered ground states of the two-dimensional Heisenberg-Kitaev model on the triangular lattice using a Schwinger boson approach. Our aim is to identify and characterize potential gapped quantum spin liquid phases that are stabilized by anisotropic Kitaev interactions. For antiferromagnetic Heisenberg and Kitaev couplings and sufficiently small spin S , we find three different symmetric Z2 spin liquid phases, separated by two continuous quantum phase transitions. Interestingly, the gap of elementary excitations remains finite throughout the transitions. The first spin liquid phase corresponds to the well-known zero-flux state in the Heisenberg limit, which is stable with respect to small Kitaev couplings and develops 120∘ order in the semiclassical limit at large S . In the opposite Kitaev limit, we find a different spin liquid ground state, which is a quantum disordered version of a magnetically ordered state with antiferromagnetic chains, in accordance with results in the classical limit. Finally, at intermediate couplings, we find a spin liquid state with unusual spin correlations. Upon spinon condensation, this state develops Bragg peaks at incommensurate momenta in close analogy to the magnetically ordered Z2 vortex crystal phase, which has been analyzed in recent theoretical works.
Ground state study of the thin ferromagnetic nano-islands for artificial spin ice arrays
Energy Technology Data Exchange (ETDEWEB)
Vieira Júnior, D. S., E-mail: damiao.vieira@ifsudestemg.edu.br [Departamento Acadêmico de Matemática, Física e Estatística, Instituto Federal de Educação, Ciência e Tecnologia do Sudeste de Minas Gerais - Câmpus Rio Pomba, Rio Pomba, Minas Gerais 36180-000 (Brazil); Departamento de Física, Laboratório de Simulação Computacional, Universidade Federal de Juiz de Fora, Juiz de Fora, Minas Gerais 36036-330 (Brazil); Leonel, S. A., E-mail: sidiney@fisica.ufjf.br; Dias, R. A., E-mail: radias@fisica.ufjf.br; Toscano, D., E-mail: danilotoscano@fisica.ufjf.br; Coura, P. Z., E-mail: pablo@fisica.ufjf.br; Sato, F., E-mail: sjfsato@fisica.ufjf.br [Departamento de Física, Laboratório de Simulação Computacional, Universidade Federal de Juiz de Fora, Juiz de Fora, Minas Gerais 36036-330 (Brazil)
2014-09-07
In this work, we used numerical simulations to study the magnetic ground state of the thin elongated (elliptical) ferromagnetic nano-islands made of Permalloy. In these systems, the effects of demagnetization of dipolar source generate a strong magnetic anisotropy due to particle shape, defining two fundamental magnetic ground state configurations—vortex or type C. To describe the system, we considered a model Hamiltonian in which the magnetic moments interact through exchange and dipolar potentials. We studied the competition between the vortex states and aligned states—type C—as a function of the shape of each elliptical nano-islands and constructed a phase diagram vortex—type C state. Our results show that it is possible to obtain the elongated nano-islands in the C-state with aspect ratios less than 2, which is interesting from the technological point of view because it will be possible to use smaller islands in spin ice arrays. Generally, the experimental spin ice arrangements are made with quite elongated particles with aspect ratio approximately 3 to ensure the C-state.
Ground-state solution for a class of biharmonic equations including critical exponent
Liu, Hongliang; Chen, Haibo
2015-12-01
In this paper, we study the following biharmonic equations Δ^2 u = λ{|u|^{2^{astast}(s)-2}u/|x|^s} + β a(x)|u|^{r-2}u,quad xin {{R}}^N. Under some suitable assumptions of {λ}, {β} and {a(x)}, the existence of ground-state solution and nonexistence of nontrivial solution are obtained by using variational methods. Moreover, the phenomenon of concentration of solutions is also explored.
The role of correlation in the ground state energy of confined helium atom
Energy Technology Data Exchange (ETDEWEB)
Aquino, N. [Departamento de Física, Universidad Autónoma Metropolitana-Iztapalapa, Apartado Postal 55-534, 09340 México Distrito Federal (Mexico)
2014-01-14
We analyze the ground state energy of helium atom confined by spherical impenetrable walls, and the role of the correlation energy in the total energy. The confinement of an atom in a cavity is one way in which we can model the effect of the external pressure on an atom. The calculations of energy of the system are carried out by the variational method. We find that the correlation energy remains almost constant for a range values of size of the boxes analyzed.
Ground state Lamb-shift of heavy hydrogen-like ions: status and perspectives
Energy Technology Data Exchange (ETDEWEB)
Stoehlker, Th., E-mail: t.stoehlker@gsi.de; Beyer, H. F.; Gumberidze, A.; Kumar, A.; Liesen, D.; Reuschl, R.; Spillmann, U.; Trassinelli, M. [GSI Darmstadt (Germany)
2006-09-15
We present the current status in experimental investigations of the heaviest hydrogen-like systems at the Experimental Storage Ring (ESR) at GSI Darmstadt. Together with the most recent theoretical predictions the present experimental result provides a test of the leading quantum electrodynamical (QED) contributions on a percent level. In addition, the planned future experimental studies and related developments devoted to high-resolution spectroscopy of the ground-state in high-Z hydrogen-like systems are reviewed.
Ground state spin 0$^+$ dominance of many-body systems with random interactions and related topics
Arima, A; Zhao, Y M
2003-01-01
In this talk we shall show our recent results in understanding the spin$^{\\rm parity}$ 0$^+$ ground state (0 g.s.) dominance of many-body systems. We propose a simple approach to predict the spin $I$ g.s. probabilities which does not require the diagonalization of a Hamiltonian with random interactions. Some findings related to the 0 g.s. dominance will also be discussed.
Masses and magnetic moments of ground-state baryons in covariant baryon chiral perturbation theory
Geng, L S; Alvarez-Ruso, L; Vicente-Vacas, M J
2012-01-01
We report on some recent developments in our understanding of the light-quark mass dependence and the SU(3) flavor symmetry breaking corrections to the magnetic moments of the ground-state baryons in a covariant formulation of baryon chiral perturbation theory, the so-called EOMS formulation. We show that this covariant ChPT exhibits some promising features compared to its heavy-baryon and infrared counterparts.
Prevalence of Campylobacter species in ground water in Sokoto, Sokoto state, Nigeria
Agatha N. Ugboma; Muhammed D. Salihu; Abdullahi A. Magaji; Abubakar, Mikail B.
2013-01-01
Aim: The present study was conducted to determine the presence and prevalence of Campylobacter species in ground water in Sokoto, Sokoto State. Materials and Methods: The prevalence of Campylobacter species was determined by collecting a total of 74 water samples from wells in Sokoto over a period of four months from May to August 2011 and analyzed using cultural isolation techniques and biochemical characterization. Results: Totally 39 (52.70%) water samples were Campylobacter positive. The ...
Perturbative analysis of the ground-state wavefunctions of the quantum anharmonic oscillators
Energy Technology Data Exchange (ETDEWEB)
Xie Qiongtao [Department of Physics and Key Laboratory of Low-Dimensional Quantum Structure and Quantum Control of Ministry of Education, Hunan Normal University, Changsha 410081 (China)], E-mail: xieqiongtao@yahoo.cn
2009-10-23
We investigate the perturbative expansions of the ground-state wavefunctions of the quantum anharmonic oscillators. With an appropriate change of spatial scale, the weak-coupling Schroedinger equation is transformed to an equivalent strong-coupling one. The Friedberg-Lee-Zhao method is applied to obtain the improved perturbative expansions. These perturbative expansions give a correction to the WKB results for large spatial distances, and reproduce the conventional weak-coupling results for small spatial distances.
Perturbative analysis of the ground-state wavefunctions of the quantum anharmonic oscillators
Xie, Qiong-Tao
2009-10-01
We investigate the perturbative expansions of the ground-state wavefunctions of the quantum anharmonic oscillators. With an appropriate change of spatial scale, the weak-coupling Schrödinger equation is transformed to an equivalent strong-coupling one. The Friedberg-Lee-Zhao method is applied to obtain the improved perturbative expansions. These perturbative expansions give a correction to the WKB results for large spatial distances, and reproduce the conventional weak-coupling results for small spatial distances.
Diagrammatic perturbation theory applied to the ground state of the water molecule
Silver, D. M.; Wilson, S.
1977-01-01
The diagrammatic many-body perturbation theory is applied to the ground state of the water molecule within the algebraic approximation. Using four different basis sets, the total energy, the equilibrium OH bond length, and the equilibrium HOH bond angle are examined. The latter is found to be a particularly sensitive test of the convergence of perturbation expansions. Certain third-order results, which incorporate all two-, three-, and four-body effects, show evidence of good convergence properties.
Ground-State Bands of Fm and No Isotopes in Cluster Model
Institute of Scientific and Technical Information of China (English)
XU Chang; REN Zhong-Zhou
2006-01-01
We investigate the ground-state rotational bands of nuclei with Z ≥ 100 using cluster model proposed by Buck et al. [Phys. Rev. Lett. 94 (2005) 202501]. The core-cluster decomposition of each nucleus is determined by the corresponding electric quadrupole transition strength B(E2 : 2+ → 0+). The theoretical spectra of fermium and nobelium isotopes are compared with available experimental data. Good agreement between model and data is obtained.
A centred, elongated "ferric tetrahedron" with an S= 15/2 spin ground state.
Tabernor, James; Jones, Leigh F; Heath, Sarah L; Muryn, Chris; Aromi, Guillem; Ribas, Joan; Brechin, Euan K; Collison, David
2004-04-07
The reaction of anhydrous FeCl(3) with 1H-benzotriazole-1-methanol (Bta-CH(2)OH) in MeOH produces the pentanuclear complex [Fe(5)O(2)(OMe)(2)(Bta)(4)(BtaH)(MeOH)(5)Cl(5)], containing a distorted tetrahedron of four Fe ions centred on a fifth. The central Fe is antiferromagnetically coupled to the peripheral Fe ions resulting in an S= 15/2 spin ground state.
Stable π-Extended p -Quinodimethanes: Synthesis and Tunable Ground States
Zeng, Zebing
2014-12-18
© 2014 The Chemical Society of Japan and Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. p-Quinodimethane (p-QDM) is a highly reactive hydrocarbon showing large biradical character in the ground state. It has been demonstrated that incorporation of the p-QDM moiety into an aromatic hydrocarbon framework could lead to new π-conjugated systems with significant biradical character and unique optical, electronic and magnetic properties. On the other hand, the extension of p-QDM is expected to result in molecules with even larger biradical character and higher reactivity. Therefore, the synthesis of stable π-extended p-QDMs is very challenging. In this Personal Account we will briefly discuss different stabilizing strategies and synthetic methods towards stable π-extended p-QDMs with tunable ground states and physical properties, including two types of polycyclic hydrocarbons: (1) tetrabenzo-Tschitschibabin\\'s hydrocarbons, and (2) tetracyano-rylenequinodimethanes. We will discuss how the aromaticity, substituents and steric hindrance play important roles in determining their ground states and properties. Incorporation of the p-quinodimethane moiety into aromatic hydrocarbon frameworks can lead to new π-conjugated systems with significant biradical character and unique optical, electronic and magnetic properties. Furthermore, the extension of p-QDM is expected to result in molecules with even larger biradical character and higher reactivity. In this Personal Account, different stabilizing strategies and synthetic methods towards stable π-extended p-QDMs with tunable ground states and physical properties are briefly discussed, including the roles of aromaticity, substituents and steric hindrance.
Ground-State Ionization Potentials for Lithium through Neon Isoelectronic Sequences with Z=37-82
Institute of Scientific and Technical Information of China (English)
HUANG Jie; JIANG Gang; ZHAO Qian
2006-01-01
The ground-state ionization potentials of different isoelectronic sequences are calculated systemically with the multi-configuration Dirac-Fock method.The relativistic corrections,Breit and QED effects are included in the calculation.These results are compared with the scanty existing theoretical and experimental data in the literature.Analytical expressions are obtained for expressing our theoretical data along the different sequences.
Massless ground state for a compact SU(2 matrix model in 4D
Directory of Open Access Journals (Sweden)
Lyonell Boulton
2015-09-01
Full Text Available We show the existence and uniqueness of a massless supersymmetric ground state wavefunction of a SU(2 matrix model in a bounded smooth domain with Dirichlet boundary conditions. This is a gauge system and we provide a new framework to analyze the quantum spectral properties of this class of supersymmetric matrix models subject to constraints which can be generalized for arbitrary number of colors.
Directory of Open Access Journals (Sweden)
Xia Liu
2017-02-01
Full Text Available The discrete nonlinear Schrodinger equation is a nonlinear lattice system that appears in many areas of physics such as nonlinear optics, biomolecular chains and Bose-Einstein condensates. In this article, we consider a class of discrete nonlinear Schrodinger equations with unbounded potentials. We obtain some new sufficient conditions on the multiplicity results of ground state solutions for the equations by using the symmetric mountain pass lemma. Recent results in the literature are greatly improved.
Eigenfunctions of Five-Qubit XX Chain and Ground State Concurrence
Institute of Scientific and Technical Information of China (English)
LING Yin-Sheng
2008-01-01
Use Jordan-Wigner transformation the eigenstates and eigenenergies of five qubits XX chain including external magnetic field are obtained. The concurrences Co,1 and C0,2 of ground state are obtained. For the ferromagnetic,when [((√)5-1)/2]|J|
Creation of ultracold $^{87}$RbCs molecules in the rovibrational ground state
Molony, Peter K; Ji, Zhonghua; Lu, Bo; Köppinger, Michael P; Sueur, C Ruth Le; Blackley, Caroline L; Hutson, Jeremy M; Cornish, Simon L
2014-01-01
We report the creation of a sample of over 1000 ultracold $^{87}$RbCs molecules in the lowest rovibrational ground state, from an atomic mixture of $^{87}$Rb and Cs, by magnetoassociation on an interspecies Feshbach resonance followed by stimulated Raman adiabatic passage (STIRAP). We measure the binding energy of the RbCs molecule to be $h c \\times 3811.576(1)$ cm$^{-1}$ and the $|\
Ground State of the Universe and the Cosmological Constant. A Nonperturbative Analysis.
Husain, Viqar; Qureshi, Babar
2016-02-12
The physical Hamiltonian of a gravity-matter system depends on the choice of time, with the vacuum naturally identified as its ground state. We study the expanding Universe with scalar field in the volume time gauge. We show that the vacuum energy density computed from the resulting Hamiltonian is a nonlinear function of the cosmological constant and time. This result provides a new perspective on the relation between time, the cosmological constant, and vacuum energy.
The Potential Energy Surface for the Electronic Ground State of H 2Se Derived from Experiment
Jensen, P.; Kozin, I. N.
1993-07-01
The present paper reports a determination of the potential energy surface for the electronic ground state of the hydrogen selenide molecule through a direct least-squares fitting to experimental data using the MORBID (Morse oscillator rigid bender internal dynamics) approach developed by P. Jensen [ J. Mol. Spectrosc.128, 478-501 (1988); J. Chem. Soc. Faraday Trans. 284, 1315-1340 (1988)]. We have fitted a selection of 303 rotation-vibration energy spacings of H 280Se, D 280Se, and HD 80Se involving J ≤ 5 with a root-mean-square deviation of 0.0975 cm -1 for the rotational energy spacings and 0.268 cm -1 for the vibrational spacings. In the fitting, 14 parameters were varied. On the basis of the fitted potential surface we have studied the cluster effect in the vibrational ground state of H 2Se, i.e., the formation of nearly degenerate, four-member groups of rotational energy levels [see I. N. Kozin, S. Klee, P. Jensen, O. L. Polyansky, and I. M. Pavlichenkov. J. Mol. Spectrosc., 158, 409-422 (1993), and references therein]. The cluster formation becomes more pronounced with increasing J. For example, four-fold clusters formed in the vibrational ground state of H 280Se at J = 40 are degenerate to within a few MHz. Our predictions of the D 280Se energy spectrum show that for this molecule, the cluster formation is displaced towards higher J values than arc found for H 280Se. In the vibrational ground state, the qualitative deviation from the usual rigid rotor picture starts at J = 12 for H 280Se and at J = 18 for D 280Se, in full agreement with predictions from semiclassical theory. An interpretation of the cluster eigenstates is discussed.
Ground-state diagrams for lattice-gas models of catalytic CO oxidation
Directory of Open Access Journals (Sweden)
I.S.Bzovska
2007-01-01
Full Text Available Based on simple lattice models of catalytic carbon dioxide synthesis from oxygen and carbon monoxide, phase diagrams are investigated at temperature T=0 by incorporating the nearest-neighbor interactions on a catalyst surface. The main types of ground-state phase diagrams of two lattice models are classified describing the cases of clean surface and surface containing impurities. Nonuniform phases are obtained and the conditions of their existence dependent on the interaction parameters are established.
Ab initio organic chemistry : a survey of ground- and excited states and aromaticity
Havenith, R.W.A.
2001-01-01
This thesis describes the application of quantum mechanical methods on organic chemistry. The ground- and excited states of functionalized oligo(cyclohexylidenes) have been explored as in function of chain length, conformation and substitution. VB theory has been used to study the effect of cyclopentafusion on pyrene on its aromatic characteristics. Finally, the relevant part of the C6 H6 potentional energy surface has been explored to shed light on the reaction mechanism of the thermal elect...
Ground-state energy of the electron liquid in ultrathin wires.
Fogler, Michael M
2005-02-11
The ground-state energy and the density correlation function of the electron liquid in a thin one-dimensional wire are computed. The calculation is based on an approximate mapping of the problem with a realistic Coulomb interaction law onto exactly solvable models of mathematical physics. This approach becomes asymptotically exact in the limit of a small wire radius but remains numerically accurate even for modestly thin wires.
Ground state phase diagram of the half-filled bilayer Hubbard model
Golor, Michael; Reckling, Timo; Classen, Laura; Scherer, Michael M.; Wessel, Stefan
2014-01-01
Employing a combination of functional renormalization group calculations and projective determinantal quantum Monte Carlo simulations, we examine the Hubbard model on the square lattice bilayer at half filling. From this combined analysis, we obtain a comprehensive account on the ground state phase diagram with respect to the extent of the system's metallic and (antiferromagnetically ordered) Mott-insulating as well as band-insulating regions. By means of an unbiased functional renormalizatio...
Indian Academy of Sciences (India)
D I Salmov; T Babacan; A Kücükbursa; S Ünlü; İ Maraṣ
2006-06-01
Within the framework of quasiparticle random phase approximation (QRPA), Pyatov–Salamov method [23] for the self-consistent determination of the isovector effective interaction strength parameter, restoring a broken isotopic symmetry for the nuclear part of the Hamiltonian, is used. The isospin admixtures in the ground state of the parent nucleus, and the isospin structure of the isobar analog resonance (IAR) state were investigated with the inclusion of the pairing correlations between nucleons for the medium and heavy mass regions: 80 < < 90, 102 < < 124, and 204 < < 214. It was determined that the influence of the pairing interaction between nucleons on the isospin admixtures in the ground state and the isospin structure of the IAR state is more pronounced for the light isotopes ( ≈ ) of the investigated nuclei.
Hubbard models with nearly flat bands: Ground-state ferromagnetism driven by kinetic energy
Müller, Patrick; Richter, Johannes; Derzhko, Oleg
2016-04-01
We consider the standard repulsive Hubbard model with a flat lowest-energy band for two one-dimensional lattices (diamond chain and ladder) as well as for a two-dimensional lattice (bilayer) at half filling of the flat band. The considered models do not fall in the class of Mielke-Tasaki flat-band ferromagnets, since they do not obey the connectivity conditions. However, the ground-state ferromagnetism can emerge, if the flat band becomes dispersive. To study this kinetic-energy-driven ferromagnetism we use perturbation theory and exact diagonalization of finite lattices. We find as a typical scenario that small and moderate dispersion may lead to a ferromagnetic ground state for sufficiently large on-site Hubbard repulsion U >Uc , where Uc increases monotonically with the acquired bandwidth. However, we also observe for some specific parameter cases, that (i) ferromagnetism appears at already very small Uc, (ii) ferromagnetism does not show up at all, (iii) the critical on-site repulsion Uc is a nonmonotonic function of the bandwidth, or that (iv) a critical bandwidth is needed to open the window for ground-state ferromagnetism.
Uniqueness and symmetry of ground states for the L^2-critical boson star equation
Frank, Rupert L
2009-01-01
We prove uniqueness of ground state solutions for the $L^2$-critical boson star equation $\\sqrt{-\\Delta} u - \\big (|x|^{-1} \\ast |u|^2 \\big) u = -u$ in $\\R^3$, thereby settling a uniqueness conjecture of Lieb and Yau in [CMP \\textbf{112} (1987), 147--174] for the massless case. Our proof blends variational arguments with an harmonic extension to the halfspace $\\R^4_+ = \\R^3 \\times \\R_+$. Apart from uniqueness, we also establish the radial symmetry of ground state solutions (up to translations) as well as the nondegeneracy of the linearization. Our results provide an indispensable basis for the blowup analysis for the time-dependent $L^2$-critical massless boson star equation. The main result of this paper can be generalized to different fractional powers $(-\\Delta)^s$ and dimensions $d \\geq 3$. In particular, it can be regarded as the first non-perturbative uniqueness result for ground states of fractional elliptic nonlinear equations in higher space dimensions, beyond the conformally invariant case of Sobole...
Lackner, Klaus S.; Zweig, George
1987-09-01
The arguments presented in the Comment by Liebman and Huheey are shown to be incorrect. The operational equivalence of Mulliken ground-state electronegativities and Pauling electronegativities is demonstrated for neutral atoms. It is shown that ground-state electronegativities and valence-state electronegativities for both neutral atoms and ions are also operationally equivalent. A single electronegativity scale based on Mulliken ground-state electronegativities may therefore be used for neutral atoms, ions, and fractionally charged atoms, as originally implied in the paper by Lackner and Zweig.
Directory of Open Access Journals (Sweden)
Shozo Tsunekawa
2003-01-01
Full Text Available The microwave spectrum of methyl formate has been observed in the 7-200 GHz region, and new 437 lines have been assigned to the first excited A torsional substate. Both excited state lines and ground state lines reported previously were analyzed simultaneously on the basis of an internal axis method Hamiltonian. A total of 3514 lines were fitted to a 10th-order reduced Hamiltonian model involving 67 molecular parameters to a 1s standard deviation of 179 kHz.
Ground state of excitons in quantum-dot quantum-well nanoparticles:stochastic variational method
Institute of Scientific and Technical Information of China (English)
Zhang Heng; Shi Jun-Jie
2004-01-01
Within the framework of effective mass approximation, the ground state of excitons confined in spherical core-shell quantum-dot quantum-well (QDQW) nanoparticles is solved by using the stochastic variational method, in which the finite band offset and the heavy (light) hole exciton states are considered. The calculated lse-lsh transition energies for the chosen CdS/HgS/CdS QDQW samples are in good agreement with the experimental measurements. Moreover,some previous theoretical results are improved.
Analytical expressions for partial wave two-body Coulomb transition matrices at ground-state energy
Kharchenko, V. F.
2016-11-01
Leaning upon the Fock method of the stereographic projection of the three-dimensional momentum space onto the four-dimensional unit sphere the possibility of the analytical solving of the Lippmann-Schwinger integral equation for the partial wave two-body Coulomb transition matrix at the ground bound state energy has been studied. In this case new expressions for the partial p-, d- and f-wave two-body Coulomb transition matrices have been obtained in the simple analytical form. The developed approach can also be extended to determine analytically the partial wave Coulomb transition matrices at the energies of excited bound states.
Ground State Solutions for a Semilinear Elliptic Equation Involving Concave-Convex Nonlinearities
Institute of Scientific and Technical Information of China (English)
KHAZAEE KOHPAR O; KHADEMLOO S
2013-01-01
This work is devoted to the existence and multiplicity properties of the grotmd state solutions of the semilinear boundary value problem-Au=λa(x)u｜u｜q-2+b(x) u ｜u｜2*-2 in a bounded domain coupled with Dirichlet boundary condition.Here 2* is the critical Sobolev exponent,and the term ground state refers to minimizers of the corresponding energy within the set of nontrivial positive solutions.Using the Nehari manifold method we prove that one can find an interval A such that there exist at least two positive solutions of the problem for λ ∈ A.
Ground states of bilayered and extended t-J-U models
Voo, Khee-Kyun
2015-09-01
The ground states of bilayered and extended t-J-U models are investigated with renormalized mean field theory. The trial wave functions are Gutzwiller projected Hartree-Fock states, and the site double occupancies are variational parameters. It is found that a spontaneous interlayer phase separation (PS) may arise in bilayers. In electron-hole doping asymmetric systems, the propensity for PS is stronger in electron doped bands. Via a PS, superconductivity can survive to lower doping densities, and antiferromagnetism in electron doped systems may survive to higher doping densities. The result is related to the superconducting cuprates.