Nuclear ground state

International Nuclear Information System (INIS)

Negele, J.W.

1975-01-01

The nuclear ground state is surveyed theoretically, and specific suggestions are given on how to critically test the theory experimentally. Detailed results on 208 Pb are discussed, isolating several features of the charge density distributions. Analyses of 208 Pb electron scattering and muonic data are also considered. 14 figures

Density of uranium ions in the 4I0/sub 9/2/ ground state in a hollow-cathode type discharge

International Nuclear Information System (INIS)

Pianarosa, P.; Bouchard, P.; Saint-Dizier, J.P.; Gagne, J.M.

1983-01-01

A hollow-cathode type discharge cell as generator of uranium ions is investigated. The 4 I 0 /sub 9/2/ ground-state ion density has been obtained by absorption spectroscopy at 5493 and 4244 A. The absorption measurements have been performed using two identical hollow-cathode lamps: one acting as a light source, the other as a reservoir of free ions. Neon and xenon have been used as discharge sustaining gases. In our experimental conditions the measured ion ground-state density is of the order of 10 12 ions cm -3 . Absorption measurements performed at 5915 and 4246 A of U i give a density of the order of 10 12 atoms cm -3 . This latter value is in excellent agreement with a previously measured value obtained by laser-absorption spectroscopy

Partial differential equation for the idempotent Dirac density matrix characterized solely by the exact non-relativistic ground-state electron density for spherical atomic ions

International Nuclear Information System (INIS)

March, N.H.

2009-08-01

In this Journal, March and Suhai have earlier set up a first-order Dirac idempotent density matrix theory for one- and two-level occupancy in which the only input required is the nonrelativistic ground-state electron density. Here, an analytic generalization is provided for the case of spherical electron densities for arbitrary level occupancy. Be-like atomic ions are referred to as an example, but 'almost spherical' molecules like SiH 4 and GeH 4 also become accessible. (author)

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.

Science.gov (United States)

Chen, Zehua; Zhang, Du; Jin, Ye; Yang, Yang; Su, Neil Qiang; Yang, Weitao

2017-09-21

To describe static correlation, we develop a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: the energy of the auxiliary system, which is determined with a chosen density functional approximation (DFA), and the excitation energy from an approximate linear response theory that restores the symmetry to that of the physical system, thus rigorously leading to a multideterminant description of the physical system. The electron density of the physical system is different from that of the auxiliary system and is uniquely determined from the functional derivative of the total energy with respect to the external potential. Our energy functional is thus an implicit functional of the physical system density, but an explicit functional of the auxiliary system density. We show that the total energy minimum and stationary states, describing the ground and excited states of the physical system, can be obtained by a self-consistent optimization with respect to the explicit variable, the generalized Kohn-Sham noninteracting density matrix. We have developed the generalized optimized effective potential method for the self-consistent optimization. Among options of the auxiliary system and the associated linear response theory, reformulated versions of the particle-particle random phase approximation (pp-RPA) and the spin-flip time-dependent density functional theory (SF-TDDFT) are selected for illustration of principle. Numerical results show that our multireference DFT successfully describes static correlation in bond dissociation and double bond rotation.

Excited-state density functional theory

International Nuclear Information System (INIS)

Harbola, Manoj K; Hemanadhan, M; Shamim, Md; Samal, P

2012-01-01

Starting with a brief introduction to excited-state density functional theory, we present our method of constructing modified local density approximated (MLDA) energy functionals for the excited states. We show that these functionals give accurate results for kinetic energy and exchange energy compared to the ground state LDA functionals. Further, with the inclusion of GGA correction, highly accurate total energies for excited states are obtained. We conclude with a brief discussion on the further direction of research that include the construction of correlation energy functional and exchange potential for excited states.

Ground state hydrogen conformations and vibrational analysis of 1,2-dihdroxyanthraquinone (alizarin) molecule by AB initio Hartree-Fock and density functional theory calculations

International Nuclear Information System (INIS)

Delta, E.; Ucun, F.; Saglam, A.

2010-01-01

The ground state hydrogen conformations of 1,2-dihydroxyanthraquinone (alizarin) molecule have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d,p) basis set. The calculations indicate that the compound in the ground state exist with the doubly bonded O atom linked intra molecularly by the two hydrogen bonds. The vibrational analyses of the ground state conformation of the compound were also made and its optimized geometry parameters were given.

Ground states of linear rotor chains via the density matrix renormalization group

Science.gov (United States)

Iouchtchenko, Dmitri; Roy, Pierre-Nicholas

2018-04-01

In recent years, experimental techniques have enabled the creation of ultracold optical lattices of molecules and endofullerene peapod nanomolecular assemblies. It was previously suggested that the rotor model resulting from the placement of dipolar linear rotors in one-dimensional lattices at low temperature has a transition between ordered and disordered phases. We use the density matrix renormalization group (DMRG) to compute ground states of chains of up to 100 rotors and provide further evidence of the phase transition in the form of a diverging entanglement entropy. We also propose two methods and present some first steps toward rotational spectra of such molecular assemblies using DMRG. The present work showcases the power of DMRG in this new context of interacting molecular rotors and opens the door to the study of fundamental questions regarding criticality in systems with continuous degrees of freedom.

Ground state phase diagram of extended attractive Hubbard model

International Nuclear Information System (INIS)

Robaszkiewicz, S.; Chao, K.A.; Micnas, R.

1980-08-01

The ground state phase diagram of the extended Hubbard model with intraatomic attraction has been derived in the Hartree-Fock approximation formulated in terms of the Bogoliubov variational approach. For a given value of electron density, the nature of the ordered ground state depends essentially on the sign and the strength of the nearest neighbor coupling. (author)

The ground state energy of a classical gas

International Nuclear Information System (INIS)

Conlon, J.G.

1983-01-01

The ground state energy of a classical gas is treated using a probability function for the position of the particles and a potential function. The lower boundary for the energy when the particle number is large is defined as ground state energy. The coulomb gas consisting of positive and negative particles is also treated (fixed and variable density case) the stability of the relativistic system is investigated as well. (H.B.)

The relation between the (N) and (N-1) electrons atomic ground state

International Nuclear Information System (INIS)

Briet, P.

1984-05-01

The relation between the ground state of an N and (N-1) electrons atomic system are studied. We show that in some directions of the configuration space, the ratio of the N electrons atomic ground state to the one particle density is asymptotically equivalent to the (N-1) electrons atomic ground state

Kohn-Sham Theory for Ground-State Ensembles

International Nuclear Information System (INIS)

Ullrich, C. A.; Kohn, W.

2001-01-01

An electron density distribution n(r) which can be represented by that of a single-determinant ground state of noninteracting electrons in an external potential v(r) is called pure-state v -representable (P-VR). Most physical electronic systems are P-VR. Systems which require a weighted sum of several such determinants to represent their density are called ensemble v -representable (E-VR). This paper develops formal Kohn-Sham equations for E-VR physical systems, using the appropriate coupling constant integration. It also derives local density- and generalized gradient approximations, and conditions and corrections specific to ensembles

Correlated ground state and E2 giant resonance built on it

International Nuclear Information System (INIS)

Tohyama, Mitsuru

1995-01-01

Taking 16 O as an example of realistic nuclei, we demonstrate that a correlated ground state can be obtained as a long time solution of a time-dependent density-matrix formalism (TDDM) when the residual interaction is adiabatically treated. We also study in TDDM the E2 giant resonance of 16 O built on the correlated ground state and compare it with that built on the Hartree-Fock ground state. It is found that a spurious mixing of low frequency components seen in the latter is eliminated by using the correlated ground state. (author)

Classical many-particle systems with unique disordered ground states

Science.gov (United States)

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

2017-10-01

Classical ground states (global energy-minimizing configurations) of many-particle systems are typically unique crystalline structures, implying zero enumeration entropy of distinct patterns (aside from trivial symmetry operations). By contrast, the few previously known disordered classical ground states of many-particle systems are all high-entropy (highly degenerate) states. Here we show computationally that our recently proposed "perfect-glass" many-particle model [Sci. Rep. 6, 36963 (2016), 10.1038/srep36963] possesses disordered classical ground states with a zero entropy: a highly counterintuitive situation . For all of the system sizes, parameters, and space dimensions that we have numerically investigated, the disordered ground states are unique such that they can always be superposed onto each other or their mirror image. At low energies, the density of states obtained from simulations matches those calculated from the harmonic approximation near a single ground state, further confirming ground-state uniqueness. Our discovery provides singular examples in which entropy and disorder are at odds with one another. The zero-entropy ground states provide a unique perspective on the celebrated Kauzmann-entropy crisis in which the extrapolated entropy of a supercooled liquid drops below that of the crystal. We expect that our disordered unique patterns to be of value in fields beyond glass physics, including applications in cryptography as pseudorandom functions with tunable computational complexity.

Current density functional theory in a continuum and lattice Lagrangians: Application to spontaneously broken chiral ground states

International Nuclear Information System (INIS)

Rasolt, M.; Vignale, G.

1992-03-01

We formulate the current-density functional theory for systems in arbitrarily strong magnetic fields. A set of self-consistent equations comparable to the Kohn-Sham equations for ordinary density functional theory is derived, and proved to be gauge-invariant and to satisfy the continuity equation. These equations of Vignale and Rasolt involve the gauge field corresponding to the external magnetic field as well as a new gauge field generated entirely from the many-body interactions. We next extend this gauge theory (following Rasolt and Vignale) to a lattice Lagrangian believed to be appropriate to a tight-binding Hamiltonian in the presence of an external magnetic field. We finally examine the nature of the ground state of a strongly nonuniform electron gas in the presence of this many-body self-induced gauge field

Pade approximants for the ground-state energy of closed-shell quantum dots

International Nuclear Information System (INIS)

Gonzalez, A.; Partoens, B.; Peeters, F.M.

1997-08-01

Analytic approximations to the ground-state energy of closed-shell quantum dots (number of electrons from 2 to 210) are presented in the form of two-point Pade approximants. These Pade approximants are constructed from the small- and large-density limits of the energy. We estimated that the maximum error, reached for intermediate densities, is less than ≤ 3%. Within that present approximation the ground-state is found to be unpolarized. (author). 21 refs, 3 figs, 2 tabs

Exact many-electron ground states on diamond and triangle Hubbard chains

International Nuclear Information System (INIS)

Gulacsi, Zsolt; Kampf, Arno; Vollhardt, Dieter

2009-01-01

We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (1) a rewriting of the Hamiltonian into positive semidefinite form, (2) the construction of a many-electron ground state of this Hamiltonian, and (3) 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 fulfill certain relations. The scheme is first employed to construct exact ground state for the diamond Hubbard chain in a magnetic field. These ground states are found to exhibit a wide range of properties such as flat-band ferromagnetism and correlation induced metallic, half-metallic or insulating behavior, which can be tuned by changing the magnetic flux, local potentials, or electron density. Detailed proofs of the uniqueness of the ground states are presented. By the same technique exact ground states are constructed for triangle Hubbard chains and a one-dimensional periodic Anderson model with nearest-neighbor hybridization. They permit direct comparison with results obtained by variational techniques for f-electron ferromagnetism due to a flat band in CeRh 3 B 2 . (author)

The ground state energy of 3He droplet in the LOCV framework

International Nuclear Information System (INIS)

Modarres, M.; Motahari, S.; Rajabi, A.

2012-01-01

The (extended) lowest order constrained variational method was used to calculate the ground state energy of liquid helium 3 ( 3 He) droplets at zero temperature. Different types of density distribution profiles, such as the Gaussian, the Quasi-Gaussian and the Woods-Saxon were used. It was shown that at least, on average, near 20 3 He atoms are needed to get the bound state for 3 He liquid droplet. Depending on the choice of the density profiles and the atomic radius of 3 He, the above estimate can increase to 300. Our calculated ground state energy and the number of atoms in liquid 3 He droplet were compared with those of Variational Monte Carlo method, Diffusion Monte Carlo method and Density Functional Theory, for which a reasonable agreement was found.

Variational minimization of atomic and molecular ground-state energies via the two-particle reduced density matrix

International Nuclear Information System (INIS)

Mazziotti, David A.

2002-01-01

Atomic and molecular ground-state energies are variationally determined by constraining the two-particle reduced density matrix (2-RDM) to satisfy positivity conditions. Because each positivity condition corresponds to correcting the ground-state energies for a class of Hamiltonians with two-particle interactions, these conditions collectively provide a new approach to many-body theory that, unlike perturbation theory, can capture significantly correlated phenomena including the multireference effects of potential-energy surfaces. The D, Q, and G conditions for the 2-RDM are extended through generalized lifting operators inspired from the formal solution of N-representability. These lifted conditions agree with the hierarchy of positivity conditions presented by Mazziotti and Erdahl [Phys. Rev. A 63, 042113 (2001)]. The connection between positivity and the formal solution explains how constraining higher RDMs to be positive semidefinite improves the N representability of the 2-RDM and suggests using pieces of higher positivity conditions that computationally scale like the D condition. With the D, Q, and G conditions as well as pieces of higher positivity the electronic energies for Be, LiH, H 2 O, and BH are computed through a primal-dual interior-point algorithm for positive semidefinite programming. The variational method produces potential-energy surfaces that are highly accurate even far from the equilibrium geometry where single-reference perturbation-based methods often fail to produce realistic energies

Three-body problem in the ground-state representation

International Nuclear Information System (INIS)

Gonzalez, A.

1993-01-01

The ground-state probability density of a three-body system is used to construct a classical potential U whose minimum coincides exactly with the ground-state energy. The spectrum of excited states may approximately be obtained by imposing quasiclassical quantization conditions over the classical motion in U. We show nontrivial one-dimensional models in which either this quantization condition is exact or considerably improves the usual semiclassical quantization. For three-dimensional problems, the small-oscillation frequencies in states with total angular momentum L = 0 are computed. These frequencies could represent an improvement over the frequencies of triatomic molecules computed with the use of ordinary quasiclassics for the motion of the nuclei in the molecular term. By providing a semiclassical description of the first excited quantum states, the sketched approach rises some interesting questions such as, for example, the relevance (once again) of classical chaos to quantum mechanics

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.

Solvable model with an extreme AGP ground state: relationships among fermion pairs, pairons, and natural spin geminals

International Nuclear Information System (INIS)

Larson, E.G.

1986-01-01

A model many-fermion Hamiltonian is presented for which the ground state is asymptotically an Antisymmetrized Geminal Powers (AGP) wave function with largest possible greatest eigenvalue for its two-particle reduced density matrix. Closed analytical expressions and plane-wave expansions are presented for the generating geminal of the AGP ground state and for its one-particle reduced density matrix. The natural orbitals for this generating geminal are plane waves. The generating geminal shows intensely local character in its intracule and corresponds to the formation of a quasi-boson from two fermions. One may appropriately modify this generating geminal to introduce zero occupation numbers of its one-particle reduced density matrix and to make all the nonzero occupation numbers of its one-particle reduced density matrix equal, thus making this geminal a generator of an extreme AGP wave function, with an extreme large eigenvalue for its two-particle reduced density matrix. Closed analytical expressions are also given for this modified geminal and for its one-particle reduced density matrix. The similarities and differences of the features of this model and the accepted models of the superconducting ground state of electrons in metals, and the superfluid ground state of liquid He 4 are mentioned

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 energies and highest occupied eigenvalues of atoms in exchange-only density-functional theory

Science.gov (United States)

Li, Yan; Harbola, Manoj K.; Krieger, J. B.; Sahni, Viraht

1989-11-01

The exchange-correlation potential of the Kohn-Sham density-functional theory has recently been interpreted as the work required to move an electron against the electric field of its Fermi-Coulomb hole charge distribution. In this paper we present self-consistent results for ground-state total energies and highest occupied eigenvalues of closed subshell atoms as obtained by this formalism in the exchange-only approximation. The total energies, which are an upper bound, lie within 50 ppm of Hartree-Fock theory for atoms heavier than Be. The highest occupied eigenvalues, as a consequence of this interpretation, approximate well the experimental ionization potentials. In addition, the self-consistently calculated exchange potentials are very close to those of Talman and co-workers [J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976); K. Aashamar, T. M. Luke, and J. D. Talman, At. Data Nucl. Data Tables 22, 443 (1978)].

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 increa...

Effects of N2O and O2 addition to nitrogen Townsend dielectric barrier discharges at atmospheric pressure on the absolute ground-state atomic nitrogen density

KAUST Repository

Es-sebbar, Et-touhami; Gherardi, Nicolas; Massines, Franç oise

2012-01-01

Absolute ground-state density of nitrogen atoms N (2p3 4S3/2) in non-equilibrium Townsend dielectric barrier discharges (TDBDs) at atmospheric pressure sustained in N2/N2O and N2/O2 gas mixtures has been measured using Two-photon absorption laser

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

International Nuclear Information System (INIS)

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

2007-01-01

In this work we have calculated the ground state energy of the hydrogen molecule, H 2 + , immersed in the highly inhomogeneous electron gas around a metallic surface within the local density approximation. The molecule is perturbed by the electron density of a crystalline surface of Au with the internuclear axis parallel to the surface. The surface spatial electron density is calculated through a linearized band structure method (LMTO-DFT). The ground state of the molecule-ion was calculated using the Born-Oppenheimer approximation for a fixed-ion while the screening effects of the inhomogeneous electron gas are depicted by a Thomas-Fermi like electrostatic potential. We found that within our model the molecular ion dissociates at the critical distance of 2.35a.u. from the first atomic layer of the solid

Graphene ground states

Science.gov (United States)

Friedrich, Manuel; Stefanelli, Ulisse

2018-06-01

Graphene is locally two-dimensional but not flat. Nanoscale ripples appear in suspended samples and rolling up often occurs when boundaries are not fixed. We address this variety of graphene geometries by classifying all ground-state deformations of the hexagonal lattice with respect to configurational energies including two- and three-body terms. As a consequence, we prove that all ground-state deformations are either periodic in one direction, as in the case of ripples, or rolled up, as in the case of nanotubes.

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

DEFF Research Database (Denmark)

Olsen, Thomas; Thygesen, Kristian Sommer

2014-01-01

We demonstrate that ground-state energies approaching chemical accuracy can be obtained by combining the adiabatic-connection fluctuation-dissipation theorem with time-dependent densityfunctional theory. The key ingredient is a renormalization scheme, which eliminates the divergence...

Indolo[2,3-b]carbazoles with tunable ground states: How Clar's aromatic sextet determines the singlet biradical character

KAUST Repository

Luo, Ding; Lee, Sangsu; Zheng, Bin; Sun, Zhe; Zeng, Wangdong; Huang, Kuo-Wei; Furukawa, Ko; Kim, Dongho; Webster, Richard D.; Wu, Jishan

2014-01-01

and showed different ground states. Based on variable-temperature NMR/ESR measurements and density functional theory calculations, it was found that the indolo[2,3-b]carbazole derivative 1 is a persistent singlet biradical in the ground state with a moderate

Solid hydrogen and deuterium. I. Ground-state energy calculated by a lowest order constrained-variation method

International Nuclear Information System (INIS)

Pettersen, G.; Oestgaard, E.

1988-01-01

The ground-state energy of solid hydrogen and deuterium is calculated by means of a modified variational lowest order constrained-variation (LOCV) method. Both fcc and hcp H 2 and D 2 are considered, and the calculations are done for five different two-body potentials. For solid H 2 we obtain theoretical results for the ground-state binding energy per particle from -74.9 K at an equilibrium particle density of 0.700 σ -3 or a molar volume of 22.3 cm 3 /mole to -91.3 K at a particle density of 0.725 σ -3 or a molar volume of 21.5 cm 3 /mole, where σ = 2.958 A. The corresponding experimental result is -92.3 K at a particle density of 0.688 σ -3 or a molar volume of 22.7 cm 3 /mole. For solid D 2 we obtain theoretical results for the ground-state binding energy per particle from -125.7 K at an equilibrium particle density of 0.830 σ -3 or a molar volume of 18.8 cm 3 /mole to -140.1 K at a particle density of 0.843 σ -3 or a molar volume of 18.5 cm 3 /mole. The corresponding experimental result is -137.9 K at a particle density of 0.797 σ -3 or a molar volume of 19.6 cm 3 /mole

Ground states of a spin-boson model

International Nuclear Information System (INIS)

Amann, A.

1991-01-01

Phase transition with respect to ground states of a spin-boson Hamiltonian are investigated. The spin-boson model under discussion consists of one spin and infinitely many bosons with a dipole-type coupling. It is shown that the order parameter of the model vanishes with respect to arbitrary ground states if it vanishes with respect to ground states obtained as (biased) temperature to zero limits of thermic equilibrium states. The ground states of the latter special type have been investigated by H. Spohn. Spohn's respective phase diagrams are therefore valid for arbitrary ground states. Furthermore, disjointness of ground states in the broken symmetry regime is examined

System analytical studies on ground state properties of neutron-rich nuclides in the nuclear mass region A ≅ 100

International Nuclear Information System (INIS)

Toenhardt, M.

1987-01-01

In this thesis only nuclei with even proton and even neutron number have been studied. This constraint allows to use a for the description of excitation spectra very successful model, the interacting boson model (IBM) and to combine this with the density functional method. From the obtained Hamiltonian via an energy-density functional an effective potential is constructed which can be applied in the framework of the density-functional method in order to calculate ground state energies and densities. From the density distributions radii and values for the static deformation are determined. As further ground state property the separation energy for two neutrons is studied. (orig./HSI) [de

Ground-State Structures of Ice at High-Pressures

OpenAIRE

McMahon, Jeffrey M.

2011-01-01

\\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three novel crystal phases. The underlying sub-lattice of O atoms remains similar among them, and the transitions can be characterized by reorganizations of the hydrogen bonds. The symmetric hydrogen bonds of ice X and $Pbcm$ are initially lost as ice transforms to 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.

Ground penetrating radar evaluation of new pavement density.

Science.gov (United States)

2015-02-01

The objective of this project was to map pavement surface density variations using dielectric : measurements from ground penetrating radar (GPR). The work was carried out as part of an : Asphalt Intelligent Compaction demonstration project on SR 539 ...

Sub-Doppler spectroscopy of thioformaldehyde: Excited state perturbations and evidence for rotation-induced vibrational mixing in the ground state

International Nuclear Information System (INIS)

Clouthier, D.J.; Huang, G.; Adam, A.G.; Merer, A.J.

1994-01-01

High-resolution intracavity dye laser spectroscopy has been used to obtain sub-Doppler spectra of transitions to 350 rotational levels in the 4 1 0 band of the A 1 A 2 --X 1 A 1 electronic transition of thioformaldehyde. Ground state combination differences from the sub-Doppler spectra, combined with microwave and infrared data, have been used to improve the ground state rotational and centrifugal distortion constants of H 2 CS. The upper state shows a remarkable number of perturbations. The largest of these are caused by nearby triplet levels, with matrix elements of 0.05--0.15 cm -1 . A particularly clear singlet--triplet avoided crossing in K a ' = 7 has been shown to be caused by interaction with the F 1 component of the 3 1 6 2 vibrational level of the a 3 A 2 state. At least 53% of the S 1 levels show evidence of very small perturbations by high rovibronic levels of the ground state. The number of such perturbations is small at low J, but increases rapidly beyond J=5 such that 40%--80% of the observed S 1 levels of any given J are perturbed by ground state levels. Model calculations show that the density and J dependence of the number of perturbed levels can be explained if there is extensive rotation-induced mixing of the vibrational levels in the ground state

The ground state hydrogen conformations and vibrational analysis of 2-, 3-, 4- and 5- dihydroxybenzaldehyde: A DFT study

International Nuclear Information System (INIS)

Cirak, C.; Saglam, A.; Ucun, F.

2010-01-01

The ground state hydrogen conformations of 2-, 3-, 4- and 5-dihydroxybenzaldehyde have been investigated using density functional theory (B3LYP) methods with 6-31G (d,p) basis set. The calculations have indicated that the compounds in the ground state exist with the carbonyl group O atom linked intra molecularly by the two hydrogen bonds of the two hydroxyl groups. The vibrational analyses of the ground state conformers of all the compounds were done and their optimized geometry parameters were given.

On the atomic state densities of plasmas produced by the "torch a injection axiale"

NARCIS (Netherlands)

Jonkers, J.; Vos, H.P.C.; Mullen, van der J.J.A.M.; Timmermans, E.A.H.

1996-01-01

The atomic state densities of helium and argon plasmas produced by the microwave driven plasma torch called the "torche à injection axiale" are presented. They are obtained by absolute line intensity measurements of the excited states and by applying the ideal gas law to the ground state. It will be

Photoionization of furan from the ground and excited electronic states.

Science.gov (United States)

Ponzi, Aurora; Sapunar, Marin; Angeli, Celestino; Cimiraglia, Renzo; Došlić, Nađa; Decleva, Piero

2016-02-28

Here we present a comparative computational study of the photoionization of furan from the ground and the two lowest-lying excited electronic states. The study aims to assess the quality of the computational methods currently employed for treating bound and continuum states in photoionization. For the ionization from the ground electronic state, we show that the Dyson orbital approach combined with an accurate solution of the continuum one particle wave functions in a multicenter B-spline basis, at the density functional theory (DFT) level, provides cross sections and asymmetry parameters in excellent agreement with experimental data. On the contrary, when the Dyson orbitals approach is combined with the Coulomb and orthogonalized Coulomb treatments of the continuum, the results are qualitatively different. In excited electronic states, three electronic structure methods, TDDFT, ADC(2), and CASSCF, have been used for the computation of the Dyson orbitals, while the continuum was treated at the B-spline/DFT level. We show that photoionization observables are sensitive probes of the nature of the excited states as well as of the quality of excited state wave functions. This paves the way for applications in more complex situations such as time resolved photoionization spectroscopy.

Variational Monte Carlo calculations of nuclear ground states

International Nuclear Information System (INIS)

Wiringa, R.B.

1990-01-01

A major goal in nuclear physics is to understand how nuclear structure comes about from the underlying interactions between nucleons. This requires modelling nuclei as collections of strongly interacting nucleons. We start with realistic nucleon-nucleon potentials, supplemented with consistent three-nucleon potentials and two-body electroweak current operators, and try to predict nuclear ground properties, such as the binding energy, density and momentum distributions, and electromagnetic form factors. We also seek to predict other properties of nuclei such as excited states and low-energy reactions. 21 refs., 14 figs., 5 tabs

Zero-Magnetic-Field Spin Splitting of Polaron's Ground State Energy Induced by Rashba Spin-Orbit Interaction

International Nuclear Information System (INIS)

Liu Jia; Xiao Jingling

2006-01-01

We study theoretically the ground state energy of a polaron near the interface of a polar-polar semiconductor by considering the Rashba spin-orbit (SO) coupling with the Lee-Low-Pines intermediate coupling method. Our numerical results show that the Rashba SO interaction originating from the inversion asymmetry in the heterostructure splits the ground state energy of the polaron. The electron areal density and vector dependence of the ratio of the SO interaction to the total ground state energy or other energy composition are obvious. One can see that even without any external magnetic field, the ground state energy can be split by the Rashba SO interaction, and this split is not a single but a complex one. Since the presents of the phonons, whose energy gives negative contribution to the polaron's, the spin-splitting states of the polaron are more stable than electron's.

Ground states of quantum spin systems

International Nuclear Information System (INIS)

Bratteli, Ola; Kishimoto, Akitaka; Robinson, D.W.

1978-07-01

The authors prove that ground states of quantum spin systems are characterized by a principle of minimum local energy and that translationally invariant ground states are characterized by the principle of minimum energy per unit volume

Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation

International Nuclear Information System (INIS)

Albus, Alexander P.; Wilkens, Martin; Illuminati, Fabrizio

2003-01-01

We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse

Energy of ground state of laminar electron-hole liquid

International Nuclear Information System (INIS)

Andryushin, E.A.

1976-01-01

The problem of a possible existence of metal electron-hole liquid in semiconductors is considered. The calculation has been carried out for the following model: two parallel planes are separated with the distance on one of the planes electrons moving, on the other holes doing. Transitions between the planes are forbidden. The density of particles for both planes is the same. The energy of the ground state and correlation functions for such electron-and hole system are calculated. It is shown that the state of a metal liquid is more advantageous against the exciton gas. For the mass ratio of electrons and holes, msub(e)/msub(h) → 0 a smooth rearrangement of the system into a state with ordered heavy particles is observed

Perturbative correction to the ground-state properties of one-dimensional strongly interacting bosons in a harmonic trap

International Nuclear Information System (INIS)

Paraan, Francis N. C.; Korepin, Vladimir E.

2010-01-01

We calculate the first-order perturbation correction to the ground-state energy and chemical potential of a harmonically trapped boson gas with contact interactions about the infinite repulsion Tonks-Girardeau limit. With c denoting the interaction strength, we find that, for a large number of particles N, the 1/c correction to the ground-state energy increases as N 5/2 , in contrast to the unperturbed Tonks-Girardeau value that is proportional to N 2 . We describe a thermodynamic scaling limit for the trapping frequency that yields an extensive ground-state energy and reproduces the zero temperature thermodynamics obtained by a local-density approximation.

On the ground state of Yang-Mills theory

International Nuclear Information System (INIS)

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

2011-01-01

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

Ground-state and rotational properties of a two-component Bose–Einstein condensate in a harmonic plus quartic trap

Energy Technology Data Exchange (ETDEWEB)

Chen, Guang-Ping [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi' an 710600 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Zhang, Zhi-Yuan [The School of Physics and Mech-tronic Engineering, Sichuan University of Art and Science, DaZhou 635000 (China); Dong, Biao [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi' an 710600 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Wang, Lin-Xue [College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China); Zhang, Xiao-Fei, E-mail: xfzhang@ntsc.ac.cn [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi' an 710600 (China); Zhang, Shou-Gang, E-mail: szhang@ntsc.ac.cn [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi' an 710600 (China)

2015-10-02

We consider a two-component Bose–Einstein condensate under extreme elongation in a harmonic plus quartic trap. The ground-state and rotational properties of such a system are numerically studied as a function of intra- and inter-component contact interactions, and of the rotational frequency. For the nonrotational case, we obtain the exact phase diagram showing the ground-state density distributions as contact-interactions varied. For both slowly and ultrarapidly rotational cases, we demonstrate that the vortex configurations depend strongly on the relative strength of the contact interactions, as well as on the rotational frequency. The controllable system may be used to investigate the interplay of interaction and rotation, and to explore more exotic quantum phases. - Highlights: • Quartic trap extends the parameter space to a fast rotating region. • Different ground state density distributions and novel vortex structures are obtained within the full parameter space. • Effects of the contact interactions and rotation are discussed in detail.

Ground-state and rotational properties of a two-component Bose–Einstein condensate in a harmonic plus quartic trap

International Nuclear Information System (INIS)

Chen, Guang-Ping; Zhang, Zhi-Yuan; Dong, Biao; Wang, Lin-Xue; Zhang, Xiao-Fei; Zhang, Shou-Gang

2015-01-01

We consider a two-component Bose–Einstein condensate under extreme elongation in a harmonic plus quartic trap. The ground-state and rotational properties of such a system are numerically studied as a function of intra- and inter-component contact interactions, and of the rotational frequency. For the nonrotational case, we obtain the exact phase diagram showing the ground-state density distributions as contact-interactions varied. For both slowly and ultrarapidly rotational cases, we demonstrate that the vortex configurations depend strongly on the relative strength of the contact interactions, as well as on the rotational frequency. The controllable system may be used to investigate the interplay of interaction and rotation, and to explore more exotic quantum phases. - Highlights: • Quartic trap extends the parameter space to a fast rotating region. • Different ground state density distributions and novel vortex structures are obtained within the full parameter space. • Effects of the contact interactions and rotation are discussed in detail

Cooper pairs versus Bose condensed molecules: The ground-state current in superfluid 3He-A

International Nuclear Information System (INIS)

Mermin, N.D.; Muzikar, P.

1980-01-01

We present a new calculation of the current g flowing in a ground state of the Bardeen-Cooper-Schrieffer (BCS) form for a weakly inhomogeneous superfluid with the symmetry of 3 He-A. When the structure of the order parameter not determined by symmetry is appropriate to 3 He-A and when the mass density rho of the helium is essentially uniform, our current reduces to that calculated by Cross. If the mass density is allowed to vary, we find a generalization of the Cross current which shows that when v/sub s/=0 and the anisotropy axis l is uniform, then the current is simply (h/4M) del-arrow-rightrho x l. We show that this property of the BCS ground state, which taken with the Cross definition leads to an ''intrinsic angular momentum density'' of rhoh/2M at zero temperature, also follows directly from the Gor'kov equations. If the range of the order parameter is taken to be small compared with the interatomic separation, then the ground state does not describe 3 He-A, but a Bose-Einstein condensate of tightly bound diatomic molecules. In this limit our current reduces to the form calculated by Ishikawa et al. We indicate why their analysis is only valid in this limit, and offer some rather more general remarks on the differences between Cooper pairing and the Bose-Einstein condensation of diatomic molecules

Search for the QCD ground state

International Nuclear Information System (INIS)

Reuter, M.; Wetterich, C.

1994-05-01

Within the Euclidean effective action approach we propose criteria for the ground state of QCD. Despite a nonvanishing field strength the ground state should be invariant with respect to modified Poincare transformations consisting of a combination of translations and rotations with suitable gauge transformations. We have found candidate states for QCD with four or more colours. The formation of gluon condensates shows similarities with the Higgs phenomenon. (orig.)

Is the ground state of Yang-Mills theory Coulombic?

Science.gov (United States)

Heinzl, T.; Ilderton, A.; Langfeld, K.; Lavelle, M.; Lutz, W.; McMullan, D.

2008-08-01

We study trial states modelling the heavy quark-antiquark ground state in SU(2) Yang-Mills theory. A state describing the flux tube between quarks as a thin string of glue is found to be a poor description of the continuum ground state; the infinitesimal thickness of the string leads to UV artifacts which suppress the overlap with the ground state. Contrastingly, a state which surrounds the quarks with non-Abelian Coulomb fields is found to have a good overlap with the ground state for all charge separations. In fact, the overlap increases as the lattice regulator is removed. This opens up the possibility that the Coulomb state is the true ground state in the continuum limit.

Density-density functionals and effective potentials in many-body electronic structure calculations

International Nuclear Information System (INIS)

Reboredo, Fernando A.; Kent, Paul R.

2008-01-01

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.

Local Density of States in a d-wave Superconductor with Stripe-Like Modulations and a Strong Impurity

OpenAIRE

Chen, Hong-Yi; Ting, C. S.

2003-01-01

Using an effective Hamiltonian with d-wave superconductivity (dSC) and competing antiferromagnetic (AF) interactions, we show that weak and one-dimensionally modulated dSC, spin density wave (SDW) and charge density wave (CDW) could coexist in the ground state configuration. With proper parameters, the SDW order exhibits a period of 8a, while for dSC and CDW orders the period is 4a. The local density of states (LDOS), which probing the behavior of quasiparticle excitations, is found to have t...

Is the ground state of Yang-Mills theory Coulombic?

OpenAIRE

Heinzl, Thomas; Ilderton, Anton; Langfeld, Kurt; Lavelle, Martin; Lutz, Wolfgang; McMullan, David

2008-01-01

We study trial states modelling the heavy quark-antiquark ground state in SU(2) Yang-Mills theory. A state describing the flux tube between quarks as a thin string of glue is found to be a poor description of the continuum ground state; the infinitesimal thickness of the string leads to UV artifacts which suppress the overlap with the ground state. Contrastingly, a state which surrounds the quarks with non-abelian Coulomb fields is found to have a good overlap with the ground state for all ch...

α-decay half-lives of some nuclei from ground state to ground state using different nuclear potential

Directory of Open Access Journals (Sweden)

Akrawy Dashty T.

2018-01-01

Full Text Available Theoretical α-decay half-lives of some nuclei from ground state to ground state are calculated using different nuclear potential model including Coulomb proximity potential (CPPM, Royer proximity potential and Broglia and Winther 1991. The calculated values comparing with experimental data, it is observed that the CPPM model is in good agreement with the experimental data.

Pauli potential from Heilmann-Lieb electron density obtained by summing hydrogenic closed-shell densities over the entire bound-state spectrum

International Nuclear Information System (INIS)

Bogar, Ferenc; Bartha, Ferenc; Bartha, Ferenc A.; March, Norman H.

2011-01-01

Independently, in the mid-1980s, several groups proposed to bosonize the density-functional theory (DFT) for fermions by writing a Schroedinger equation for the density amplitude ρ(r) 1/2 , with ρ(r) as the ground-state electron density, the central tool of DFT. The resulting differential equation has the DFT one-body potential V(r) modified by an additive term V P (r) where P denotes Pauli. To gain insight into the form of the Pauli potential V P (r), here, we invoke the known Coulombic density, ρ ∞ (r) say, calculated analytically by Heilmann and Lieb (HL), by summation over the entire hydrogenic bound-state spectrum. We show that V P∞ (r) has simple limits for both r tends to infinity and r approaching zero. In particular, at large r, V P∞ (r) precisely cancels the attractive Coulomb potential -Ze 2 /r, leaving V(r)+V P∞ (r) of O(r -2 ) as r tends to infinity. The HL density ρ ∞ (r) is finally used numerically to display V P∞ (r) for all r values.

Implementation of rigorous renormalization group method for ground space and low-energy states of local Hamiltonians

Science.gov (United States)

Roberts, Brenden; Vidick, Thomas; Motrunich, Olexei I.

2017-12-01

The success of polynomial-time tensor network methods for computing ground states of certain quantum local Hamiltonians has recently been given a sound theoretical basis by Arad et al. [Math. Phys. 356, 65 (2017), 10.1007/s00220-017-2973-z]. The convergence proof, however, relies on "rigorous renormalization group" (RRG) techniques which differ fundamentally from existing algorithms. We introduce a practical adaptation of the RRG procedure which, while no longer theoretically guaranteed to converge, finds matrix product state ansatz approximations to the ground spaces and low-lying excited spectra of local Hamiltonians in realistic situations. In contrast to other schemes, RRG does not utilize variational methods on tensor networks. Rather, it operates on subsets of the system Hilbert space by constructing approximations to the global ground space in a treelike manner. We evaluate the algorithm numerically, finding similar performance to density matrix renormalization group (DMRG) in the case of a gapped nondegenerate Hamiltonian. Even in challenging situations of criticality, large ground-state degeneracy, or long-range entanglement, RRG remains able to identify candidate states having large overlap with ground and low-energy eigenstates, outperforming DMRG in some cases.

Spin-polarized ground state and exact quantization at ν=5/2

Science.gov (United States)

Pan, Wei

2002-03-01

The nature of the even-denominator fractional quantum Hall effect at ν=5/2 remains elusive, in particular, its ground state spin-polarization. An earlier, so-called "hollow core" model arrived at a spin-unpolarized wave function. The more recent calculations based on a model of BCS-like pairing of composite fermions, however, suggest that its ground state is spin-polarized. In this talk, I will first review the earlier experiments and then present our recent experimental results showing evidence for a spin-polarized state at ν=5/2. Our ultra-low temperature experiments on a high quality sample established the fully developed FQHE state at ν=5/2 as well as at ν=7/3 and 8/3, manifested by a vanishing R_xx and exact quantization of the Hall plateau. The tilted field experiments showed that the added in-plane magnetic fields not only destroyed the FQHE at ν=5/2, as seen before, but also induced an electrical anisotropy, which is now interpreted as a phase transition from a paired, spin-polarized ν=5/2 state to a stripe phase, not unlike the ones at ν=9/2, 11/2, etc in the N > 1 higher Landau levels. Furthermore, in the experiments on the heterojunction insulated-gate field-effect transistors (HIGFET) at dilution refrigerator temperatures, a strong R_xx minimum and a concomitant developing Hall plateau were observed at ν=5/2 in a magnetic field as high as 12.6 Tesla. This and the subsequent density dependent studies of its energy gap largely rule out a spin-singlet state and point quite convincingly towards a spin-polarized ground state at ν=5/2.

A new representation for ground states and its Legendre transforms

International Nuclear Information System (INIS)

Cedillo, A.

1994-01-01

The ground-state energy of an electronic system is a functional of the number of electrons (N) and the external potential (v): E = E(N,V), this is the energy representation for ground states. In 1982, Nalewajski defined the Legendre transforms of this representation, taking advantage of the strict concavity of E with respect to their variables (concave respect v and convex respect N), and he also constructed a scheme for the reduction of derivatives of his representations. Unfortunately, N and the electronic density (p) were the independent variables of one of these representations, but p depends explicitly on N. In this work, this problem is avoided using the energy per particle (ε) as the basic variables, and the Legendre transformations can be defined. A procedure for the reduction of derivatives is generated for the new four representations and, in contrast to the Nalewajski's procedure, it only includes derivatives of the four representations. Finally, the reduction of derivatives is used to test some relationships between the hardness and softness kernels

Structural instability and ground state of the U_2Mo compound

International Nuclear Information System (INIS)

Losada, E.L.; Garcés, J.E.

2015-01-01

This work reports on the structural instability at T = 0 °K of the U_2Mo compound in the C11_b structure under the distortion related to the C_6_6 elastic constant. The electronic properties of U_2Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11_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_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_2Mo due to the D_6 distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U_2Mo compound is not the assumed C11_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_2Mo compound.

Ground-state and dynamical properties of two-dimensional dipolar Fermi liquids

International Nuclear Information System (INIS)

Abedinpour, Saeed H.; Asgari, Reza; Tanatar, B.; Polini, Marco

2014-01-01

We study the ground-state properties of a two-dimensional spin-polarized fluid of dipolar fermions within the Euler–Lagrange Fermi-hypernetted-chain approximation. Our method is based on the solution of a scattering Schrödinger equation for the “pair amplitude” √(g(r)), where g(r) is the pair distribution function. A key ingredient in our theory is the effective pair potential, which includes a bosonic term from Jastrow–Feenberg correlations and a fermionic contribution from kinetic energy and exchange, which is tailored to reproduce the Hartree–Fock limit at weak coupling. Very good agreement with recent results based on quantum Monte Carlo simulations is achieved over a wide range of coupling constants up to the liquid-to-crystal quantum phase transition. Using the fluctuation–dissipation theorem and a static approximation for the effective inter-particle interactions, we calculate the dynamical density–density response function, and furthermore demonstrate that an undamped zero-sound mode exists for any value of the interaction strength, down to infinitesimally weak couplings. -- Highlights: •We have studied the ground state properties of a strongly correlated two-dimensional fluid of dipolar fermions. •We have calculated the effective inter-particle interaction and the dynamical density–density response function. •We have shown that an undamped zero sound mode exists at any value of the interaction strength

Cavity optomechanics -- beyond the ground state

Science.gov (United States)

Meystre, Pierre

2011-05-01

The coupling of coherent optical systems to micromechanical devices, combined with breakthroughs in nanofabrication and in ultracold science, has opened up the exciting new field of cavity optomechanics. Cooling of the vibrational motion of a broad range on oscillating cantilevers and mirrors near their ground state has been demonstrated, and the ground state of at least one such system has now been reached. Cavity optomechanics offers much promise in addressing fundamental physics questions and in applications such as the detection of feeble forces and fields, or the coherent control of AMO systems and of nanoscale electromechanical devices. However, these applications require taking cavity optomechanics ``beyond the ground state.'' This includes the generation and detection of squeezed and other non-classical states, the transfer of squeezing between electromagnetic fields and motional quadratures, and the development of measurement schemes for the characterization of nanomechanical structures. The talk will present recent ``beyond ground state'' developments in cavity optomechanics. We will show how the magnetic coupling between a mechanical membrane and a BEC - or between a mechanical tuning fork and a nanoscale cantilever - permits to control and monitor the center-of-mass position of the mechanical system, and will comment on the measurement back-action on the membrane motion. We will also discuss of state transfer between optical and microwave fields and micromechanical devices. Work done in collaboration with Dan Goldbaum, Greg Phelps, Keith Schwab, Swati Singh, Steve Steinke, Mehmet Tesgin, and Mukund Vengallatore and supported by ARO, DARPA, NSF, and ONR.

Density of Electronic States in Impurity-Doped Quantum Well Wires

Science.gov (United States)

Sierra-Ortega, J.; Mikhailov, I. D.

2003-03-01

We analyze the electronic states in a cylindrical quantum well-wire (QWW) with randomly distributed neutral, D^0 and negatively charged D^- donors. In order to calculate the ground state energies of the off-center donors D^0 and D^- as a function of the distance from the axis of the QWW, we use the recently developed fractal dimension method [1]. There the problems are reduced to those similar for a hydrogen-like atom and a negative-hydrogen-like ion respectively, in an isotropic effective space with variable fractional dimension. The numerical trigonometric sweep method [2] and the three-parameter Hylleraas-type trial function are used to solve these problems. Novel curves for the density of impurity states in cylindrical QWWs with square-well, parabolic and soft-edge barrier potentials are present. Additionally we analyze the effect of the repulsive core on the density of the impurity states. [1] I.D. Mikhailov, F. J. Betancur, R. Escorcia and J. Sierra-Ortega, Phys. Stat. Sol., 234(b), 590 (2002) [2] F. J. Betancur, I. D. Mikhailov and L. E. Oliveira, J. Appl. Phys. D, 31, 3391(1998)

The use of quadratic forms in the calculation of ground state electronic structures

International Nuclear Information System (INIS)

Keller, Jaime; Weinberger, Peter

2006-01-01

There are many examples in theoretical physics where a fundamental quantity can be considered a quadratic form ρ=Σ i ρ i =vertical bar Ψ vertical bar 2 and the corresponding linear form Ψ=Σ i ψ i is highly relevant for the physical problem under study. This, in particular, is the case of the density and the wave function in quantum mechanics. In the study of N-identical-fermion systems we have the additional feature that Ψ is a function of the 3N configuration space coordinates and ρ is defined in three-dimensional real space. For many-electron systems in the ground state the wave function and the Hamiltonian are to be expressed in terms of the configuration space (CS), a replica of real space for each electron. Here we present a geometric formulation of the CS, of the wave function, of the density, and of the Hamiltonian to compute the electronic structure of the system. Then, using the new geometric notation and the indistinguishability and equivalence of the electrons, we obtain an alternative computational method for the ground state of the system. We present the method and discuss its usefulness and relation to other approaches

On the ground state of Yang-Mills theory

OpenAIRE

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

2011-01-01

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

On the ground state of Yang-Mills theory

Science.gov (United States)

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

2011-08-01

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

dc Resistivity of Quantum Critical, Charge Density Wave States from Gauge-Gravity Duality.

Science.gov (United States)

Amoretti, Andrea; Areán, Daniel; Goutéraux, Blaise; Musso, Daniele

2018-04-27

In contrast to metals with weak disorder, the resistivity of weakly pinned charge density waves (CDWs) is not controlled by irrelevant processes relaxing momentum. Instead, the leading contribution is governed by incoherent, diffusive processes which do not drag momentum and can be evaluated in the clean limit. We compute analytically the dc resistivity for a family of holographic charge density wave quantum critical phases and discuss its temperature scaling. Depending on the critical exponents, the ground state can be conducting or insulating. We connect our results to dc electrical transport in underdoped cuprate high T_{c} superconductors. We conclude by speculating on the possible relevance of unstable, semilocally critical CDW states to the strange metallic region.

dc Resistivity of Quantum Critical, Charge Density Wave States from Gauge-Gravity Duality

Science.gov (United States)

Amoretti, Andrea; Areán, Daniel; Goutéraux, Blaise; Musso, Daniele

2018-04-01

In contrast to metals with weak disorder, the resistivity of weakly pinned charge density waves (CDWs) is not controlled by irrelevant processes relaxing momentum. Instead, the leading contribution is governed by incoherent, diffusive processes which do not drag momentum and can be evaluated in the clean limit. We compute analytically the dc resistivity for a family of holographic charge density wave quantum critical phases and discuss its temperature scaling. Depending on the critical exponents, the ground state can be conducting or insulating. We connect our results to dc electrical transport in underdoped cuprate high Tc superconductors. We conclude by speculating on the possible relevance of unstable, semilocally critical CDW states to the strange metallic region.

Ground State of the Universe and the Cosmological Constant. A Nonperturbative Analysis.

Science.gov (United States)

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.

Ground-state properties of anyons in a one-dimensional lattice

Science.gov (United States)

Tang, Guixin; Eggert, Sebastian; Pelster, Axel

2015-12-01

Using the Anyon-Hubbard Hamiltonian, we analyze the ground-state properties of anyons in a one-dimensional lattice. To this end we map the hopping dynamics of correlated anyons to an occupation-dependent hopping Bose-Hubbard model using the fractional Jordan-Wigner transformation. In particular, we calculate the quasi-momentum distribution of anyons, which interpolates between Bose-Einstein and Fermi-Dirac statistics. Analytically, we apply a modified Gutzwiller mean-field approach, which goes beyond a classical one by including the influence of the fractional phase of anyons within the many-body wavefunction. Numerically, we use the density-matrix renormalization group by relying on the ansatz of matrix product states. As a result it turns out that the anyonic quasi-momentum distribution reveals both a peak-shift and an asymmetry which mainly originates from the nonlocal string property. In addition, we determine the corresponding quasi-momentum distribution of the Jordan-Wigner transformed bosons, where, in contrast to the hard-core case, we also observe an asymmetry for the soft-core case, which strongly depends on the particle number density.

Self-interaction corrected density functional calculations of molecular Rydberg states

International Nuclear Information System (INIS)

Gudmundsdóttir, Hildur; Zhang, Yao; Weber, Peter M.; Jónsson, Hannes

2013-01-01

A method is presented for calculating the wave function and energy of Rydberg excited states of molecules. A good estimate of the Rydberg state orbital is obtained using ground state density functional theory including Perdew-Zunger self-interaction correction and an optimized effective potential. The total energy of the excited molecule is obtained using the Delta Self-Consistent Field method where an electron is removed from the highest occupied orbital and placed in the Rydberg orbital. Results are presented for the first few Rydberg states of NH 3 , H 2 O, H 2 CO, C 2 H 4 , and N(CH 3 ) 3 . The mean absolute error in the energy of the 33 molecular Rydberg states presented here is 0.18 eV. The orbitals are represented on a real space grid, avoiding the dependence on diffuse atomic basis sets. As in standard density functional theory calculations, the computational effort scales as NM 2 where N is the number of orbitals and M is the number of grid points included in the calculation. Due to the slow scaling of the computational effort with system size and the high level of parallelism in the real space grid approach, the method presented here makes it possible to estimate Rydberg electron binding energy in large molecules

Ground state searches in fcc intermetallics

International Nuclear Information System (INIS)

Wolverton, C.; de Fontaine, D.; Ceder, G.; Dreysse, H.

1991-12-01

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

Intrinsic-density functionals

International Nuclear Information System (INIS)

Engel, J.

2007-01-01

The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham procedure slightly to evaluate the mean-field approximation to the functional, and carefully describe the construction of the leading corrections for a system of fermions in one dimension with a spin-degeneracy equal to the number of particles N. Despite the fact that the corrections are complicated and nonlocal, we are able to construct a local Skyrme-like intrinsic-density functional that, while different from the exact functional, shares with it a minimum value equal to the exact ground-state energy at the exact ground-state intrinsic density, to next-to-leading order in 1/N. We briefly discuss implications for real Skyrme functionals

Density of states functions for photonic crystals

International Nuclear Information System (INIS)

McPhedran, R.C.; McOrist, J.; Sterke, C.M. de; Nicorovici, N.A.; Botten, L.C.; Asatryan, A.A.

2004-01-01

We discuss density of states functions for photonic crystals, in the context of the two-dimensional problem for arrays of cylinders of arbitrary cross section. We introduce the mutual density of states (MDOS), and show that this function can be used to calculate both the local density of states (LDOS), which gives position information for emission of radiation from photonic crystals, and the spectral density of states (SDOS), which gives angular information. We establish the connection between MDOS, LDOS, SDOS and the conventional density of states, which depends only on frequency. We relate all four functions to the band structure and propagating states within the crystal, and give numerical examples of the relation between band structure and density of states functions

Derivation of the probability distribution function for the local density of states of a disordered quantum wire via the replica trick and supersymmetry

International Nuclear Information System (INIS)

Bunder, J.E.J.E.; McKenzie, R.H.Ross H.

2001-01-01

We consider the statistical properties of the local density of states of a one-dimensional Dirac equation in the presence of various types of disorder with Gaussian white-noise distribution. It is shown how either the replica trick or supersymmetry can be used to calculate exactly all the moments of the local density of states. Careful attention is paid to how the results change if the local density of states is averaged over atomic length scales. For both the replica trick and supersymmetry the problem is reduced to finding the ground state of a zero-dimensional Hamiltonian which is written solely in terms of a pair of coupled 'spins' which are elements of u(1,1). This ground state is explicitly found for the particular case of the Dirac equation corresponding to an infinite metallic quantum wire with a single conduction channel. The calculated moments of the local density of states agree with those found previously by Al'tshuler and Prigodin [Sov. Phys. JETP 68 (1989) 198] using a technique based on recursion relations for Feynman diagrams

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.

Application of the random phase approximation to some atoms with ns2 ground state configurations

International Nuclear Information System (INIS)

Wright, L.A.

1975-01-01

Atomic bound state properties such as excitation energies and oscillator strengths were calculated by the Random Phase Approximation (RPA), also known as the Time Dependent Hartree-Fock Approximation (TDHFA). The RPA is equivalent to describing excited states as the creation of particle-hole pairs and the application to atoms is important for two reasons: the wide range of densities in an atom will cause the physical interpretation and mathematical approximations to be much different than with a uniform density system, such as an electron gas; this method could detect the existence of collective states in atoms similar to those responsible for the giant dipole resonances in nuclei. The method is shown to be superior to the H-F method in three basic ways: (1) The RPA contains explicit correlations between the excited and ground states. These are not included in the H-F theory. One can apply this method to large atoms since only these correlations are explicitly included. (2) The RPA calculates excitation energies directly without recourse to highly correlated ground state wavefunctions. This is in contrast to the method of configuration mixing which is known to have slow convergence properties. (3) Oscillator strengths and photoionization cross sections can be calculated by finding the eigenvectors corresponding excitation energy eigenvalues. The strength of the RPA is that the excitation energies and oscillator strengths, which are relative quantities, are calculated directly. The results for the oscillator strengths show an improvement of up to 45 percent over the H-F values and an improvement over the RPA done with Hartree wavefunctions by as much as 65 percent. The work was limited to atoms with an ns 2 ground state configuration. These atoms were He, Be, Mg and Ca

Photo-crystallography: from the structure towards the electron density of metastable states

Energy Technology Data Exchange (ETDEWEB)

Legrand, V [Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques, CNRS UMR 7036, UHP Nancy 1, Faculte des sciences, Boulevard des Aiguillettes, BP 239, 54506 Vandoeuvre-les-Nancy Cedex (France); Carbonera, C [Institut de Chimie de la Matiere Condensee de Bordeaux, UPR CNRS 9048, Universite de Bordeaux 1, Groupe de Sciences Moleculaires, 87 Avenue du Docteur Schweitzer, 33608 Pessac cedex (France); Pillet, S [Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques, CNRS UMR 7036, UHP Nancy 1, Faculte des sciences, Boulevard des Aiguillettes, BP 239, 54506 Vandoeuvre-les-Nancy Cedex (France); Souhassou, M [Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques, CNRS UMR 7036, UHP Nancy 1, Faculte des sciences, Boulevard des Aiguillettes, BP 239, 54506 Vandoeuvre-les-Nancy Cedex (France); Letard, J F [Institut de Chimie de la Matiere Condensee de Bordeaux, UPR CNRS 9048, Universite de Bordeaux 1, Groupe de Sciences Moleculaires, 87 Avenue du Docteur Schweitzer, 33608 Pessac cedex (France); Guionneau, P [Institut de Chimie de la Matiere Condensee de Bordeaux, UPR CNRS 9048, Universite de Bordeaux 1, Groupe de Sciences Moleculaires, 87 Avenue du Docteur Schweitzer, 33608 Pessac cedex (France); Lecomte, C [Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques, CNRS UMR 7036, UHP Nancy 1, Faculte des sciences, Boulevard des Aiguillettes, BP 239, 54506 Vandoeuvre-les-Nancy Cedex (France)

2005-01-01

A photo-crystallographic study of Fe(btr){sub 2}(NCS){sub 2}{center_dot}H{sub 2}O was performed in order to describe the modification of structures and charge densities on going from the ground low spin (LS) state to the metastable high spin (HS) state during the LIESST phenomenon at 15 K. Related photo-magnetic and spectroscopic measurements are also described. We show that at 15 K, the thermally quenched and photo-induced structures of the metastable HS state are identical. For comparison, we also derived the structure of the HS and LS states at 130 K in the hysteresis loop; the thermal spin transition and the LIESST spin transition exhibit similar structural behaviours.

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...

The influence of nonlocal hybridization on ground-state properties of the Falicov-Kimball model

International Nuclear Information System (INIS)

Farkasovsky, Pavol

2005-01-01

The density matrix renormalization group is used to examine effects of nonlocal hybridization on ground-state properties of the Falicov-Kimball model (FKM) in one dimension. Special attention is devoted to the problem of hybridization-induced insulator-metal transition. It is shown that the picture of insulator-metal transitions found for the FKM with nonlocal hybridization strongly differs from one found for the FKM without hybridization (as well as with local hybridization). The effect of nonlocal hybridization is so strong that it can induce the insulator-metal transition, even in the half-filled band case where the ground states of the FKM without hybridization are insulating for all finite Coulomb interactions. Outside the half-filled band case the metal-insulator transition driven by pressure is found for finite values of nonlocal hybridization

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.

Ab initio optimization principle for the ground states of translationally invariant strongly correlated quantum lattice models.

Science.gov (United States)

Ran, Shi-Ju

2016-05-01

In this work, a simple and fundamental numeric scheme dubbed as ab initio optimization principle (AOP) is proposed for the ground states of translational invariant strongly correlated quantum lattice models. The idea is to transform a nondeterministic-polynomial-hard ground-state simulation with infinite degrees of freedom into a single optimization problem of a local function with finite number of physical and ancillary degrees of freedom. This work contributes mainly in the following aspects: (1) AOP provides a simple and efficient scheme to simulate the ground state by solving a local optimization problem. Its solution contains two kinds of boundary states, one of which play the role of the entanglement bath that mimics the interactions between a supercell and the infinite environment, and the other gives the ground state in a tensor network (TN) form. (2) In the sense of TN, a novel decomposition named as tensor ring decomposition (TRD) is proposed to implement AOP. Instead of following the contraction-truncation scheme used by many existing TN-based algorithms, TRD solves the contraction of a uniform TN in an opposite way by encoding the contraction in a set of self-consistent equations that automatically reconstruct the whole TN, making the simulation simple and unified; (3) AOP inherits and develops the ideas of different well-established methods, including the density matrix renormalization group (DMRG), infinite time-evolving block decimation (iTEBD), network contractor dynamics, density matrix embedding theory, etc., providing a unified perspective that is previously missing in this fields. (4) AOP as well as TRD give novel implications to existing TN-based algorithms: A modified iTEBD is suggested and the two-dimensional (2D) AOP is argued to be an intrinsic 2D extension of DMRG that is based on infinite projected entangled pair state. This paper is focused on one-dimensional quantum models to present AOP. The benchmark is given on a transverse Ising

66Ga 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...... to the decay. Two previous measurements of the shape have revealed deviations from an allowed spectrum but disagree about whether the shape factor has a positive or negative slope. As a test of a new iron-free superconducting β spectrometer, we have measured the shape of the ground state branch of the 66Ga β...... spectrum above a positron energy of 1.9 MeV. The spectrum is consistent with an allowed shape, with the slope of the shape factor being zero to within ±3 × 10−3 per MeV. We have also determined the endpoint energy for the ground state branch to be 4.1535 ± 0.0003 (stat.) ±0.0007 (syst.) MeV, in good...

Ground state magnetization of conduction electrons in graphene with Zeeman effect

Energy Technology Data Exchange (ETDEWEB)

Escudero, F., E-mail: federico.escudero@uns.edu.ar [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Ardenghi, J.S., E-mail: jsardenhi@gmail.com [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Sourrouille, L., E-mail: lsourrouille@yahoo.es [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Jasen, P., E-mail: pvjasen@uns.edu.ar [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina)

2017-05-01

In this work we address the ground state magnetization in graphene, considering the Zeeman effect and taking into account the conduction electrons in the long wavelength approximation. We obtain analytical expressions for the magnetization at T=0 K, where the oscillations given by the de Haas van Alphen (dHvA) effect are present. We find that the Zeeman effect modifies the magnetization by introducing new peaks associated with the spin splitting of the Landau levels. These peaks are very small for typical carrier densities in graphene, but become more important for higher densities. The obtained results provide insight of the way in which the Zeeman effect modifies the magnetization, which can be useful to control and manipulate the spin degrees of freedom. - Highlights: • The magnetization has peaks whenever the last energy level changes discontinuously. • The peaks amplitude depends on the electron density. • The Zeeman effect introduces new peaks in the magnetization.

Effect of wetting-layer density of states on the gain and phase recovery dynamics of quantum-dot semiconductor optical amplifiers

International Nuclear Information System (INIS)

Kim, Jungho; Yu, Bong-Ahn

2015-01-01

We numerically investigate the effect of the wetting-layer (WL) density of states on the gain and phase recovery dynamics of quantum-dot semiconductor optical amplifiers in both electrical and optical pumping schemes by solving 1088 coupled rate equations. The temporal variations of the ultrafast gain and phase recovery responses at the ground state (GS) are calculated as a function of the WL density of states. The ultrafast gain recovery responses do not significantly depend on the WL density of states in the electrical pumping scheme and the three optical pumping schemes such as the optical pumping to the WL, the optical pumping to the excited state ensemble, and the optical pumping to the GS ensemble. The ultrafast phase recovery responses are also not significantly affected by the WL density of states except the optical pumping to the WL, where the phase recovery component caused by the WL becomes slowed down as the WL density of states increases. (paper)

Ground state analysis of magnetic nanographene molecules with modified edge

International Nuclear Information System (INIS)

Gorjizadeh, Narjes; Ota, Norio; Kawazoe, Yoshiyuki

2013-01-01

Highlights: ► Graphene molecules can become ferromagnetic by edge modifications. ► Dihydrogenation of one zigzag edge of rectangular flakes make them ferromagnetic. ► Triangular flakes become high-spin state by dehydrogenization of one zigzag edge. - Abstract: We study spin states of edge modified nanographene molecules with rectangular and triangular shapes by first principle calculations using density functional theory (DFT) and Hartree–Fock (HF) methods with Møller–Plesset (MP) correlation energy correction at different levels. Anthracene (C 14 H 10 ) and phenalenyl (C 13 H 9 ), which contain three benzene rings combined in two different ways, can be considered as fragments of a graphene sheet. Carbon-based ferromagnetic materials are of great interest both in fundamental science and technological potential in organic spintronics devices. We show that non-magnetic rectangular molecules such as C 14 H 10 can become ferromagnetic with high-spin state as the ground state by dihydrogenization of one of the zigzag edges, while triangular molecules such as C 13 H 9 become ferromagnetic with high-spin state by dehydrogenization of one of the zigzag edges

The decay of a false vacuum and the density of states in a random, repulsive potential

International Nuclear Information System (INIS)

Neuberger, H.

1982-01-01

The replica method is applied to a disordered system built out of randomly distributed, purely repulsive scattering centers. The emerging field theoretical model has a classical solution, a bounce, which gives both the leading form of the level density and the typical ground-state wave function. (orig.)

Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals.

Science.gov (United States)

Li, Chen; Lu, Jianfeng; Yang, Weitao

2015-12-14

We develop the gentlest ascent dynamics for Kohn-Sham density functional theory to search for the index-1 saddle points on the energy landscape of the Kohn-Sham density functionals. These stationary solutions correspond to excited states in the ground state functionals. As shown by various examples, the first excited states of many chemical systems are given by these index-1 saddle points. Our novel approach provides an alternative, more robust way to obtain these excited states, compared with the widely used ΔSCF approach. The method can be easily generalized to target higher index saddle points. Our results also reveal the physical interest and relevance of studying the Kohn-Sham energy landscape.

Exact ground-state correlation functions of one-dimenisonal strongly correlated electron models with resonating-valence-bond ground state

International Nuclear Information System (INIS)

Yamanaka, Masanori; Honjo, Shinsuke; Kohmoto, Mahito

1996-01-01

We investigate one-dimensional strongly correlated electron models which have the resonating-valence-bond state as the exact ground state. The correlation functions are evaluated exactly using the transfer matrix method for the geometric representations of the valence-bond states. In this method, we only treat matrices with small dimensions. This enables us to give analytical results. It is shown that the correlation functions decay exponentially with distance. The result suggests that there is a finite excitation gap, and that the ground state is insulating. Since the corresponding noninteracting systems may be insulating or metallic, we can say that the gap originates from strong correlation. The persistent currents of the present models are also investigated and found to be exactly vanishing

Stark effect-dependent of ground-state donor binding energy in InGaN/GaN parabolic QWW

International Nuclear Information System (INIS)

El Ghazi, Haddou; Zorkani, Izeddine; Jorio, Anouar

2013-01-01

Using the finite-difference method within the quasi-one-dimensional effective potential model and effective mass approximation, the ground-state binding energy of hydrogenic shallow-donor impurity in wurtzite (WZ) (In,Ga)N/GaN parabolic transversal-section quantum-well wires (PQWWs) subjected to external electric field is investigated. An effective radius of a cylindrical QWW describing the strength of the lateral confinement is introduced. The results show that (i) the position of the largest electron probability density in x–y plane is located at a point and it is pushed along the negative sense by the electric field directed along the positive sense, (ii) the ground-state binding energy is largest for the impurity located at this point and starts to decrease when the impurity is away from this point, (iii) the ground-state binding energy decreases with increase in the external electric field and effective radius, and (iv) the Stark-shift increases with the increase of the external electric field and the effective radius

Determination of the number density of excited and ground Zn atoms during rf magnetron sputtering of ZnO target

Energy Technology Data Exchange (ETDEWEB)

Maaloul, L.; Gangwar, R. K.; Stafford, L., E-mail: luc.stafford@umontreal.ca [Département de Physique, Université de Montréal, Montréal, Québec H3C 3J7 (Canada)

2015-07-15

A combination of optical absorption spectroscopy (OAS) and optical emission spectroscopy measurements was used to monitor the number density of Zn atoms in excited 4s4p ({sup 3}P{sub 2} and {sup 3}P{sub 0}) metastable states as well as in ground 4s{sup 2} ({sup 1}S{sub 0}) state in a 5 mTorr Ar radio-frequency (RF) magnetron sputtering plasma used for the deposition of ZnO-based thin films. OAS measurements revealed an increase by about one order of magnitude of Zn {sup 3}P{sub 2} and {sup 3}P{sub 0} metastable atoms by varying the self-bias voltage on the ZnO target from −115 to −300 V. Over the whole range of experimental conditions investigated, the triplet-to-singlet metastable density ratio was 5 ± 1, which matches the statistical weight ratio of these states in Boltzmann equilibrium. Construction of a Boltzmann plot using all Zn I emission lines in the 200–500 nm revealed a constant excitation temperature of 0.33 ± 0.04 eV. In combination with measured populations of Zn {sup 3}P{sub 2} and {sup 3}P{sub 0} metastable atoms, this temperature was used to extrapolate the absolute number density of ground state Zn atoms. The results were found to be in excellent agreement with those obtained previously by actinometry on Zn atoms using Ar as the actinometer gas [L. Maaloul and L. Stafford, J. Vac. Sci. Technol., A 31, 061306 (2013)]. This set of data was then correlated to spectroscopic ellipsometry measurements of the deposition rate of Zn atoms on a Si substrate positioned at 12 cm away from the ZnO target. The deposition rate scaled linearly with the number density of Zn atoms. In sharp contrast with previous studies on RF magnetron sputtering of Cu targets, these findings indicate that metastable atoms play a negligible role on the plasma deposition dynamics of Zn-based coatings.

A review and assessment of variable density ground water flow effects on plume formation at UMTRA project sites

International Nuclear Information System (INIS)

1995-01-01

A standard assumption when evaluating the migration of plumes in ground water is that the impacted ground water has the same density as the native ground water. Thus density is assumed to be constant, and does not influence plume migration. This assumption is valid only for water with relatively low total dissolved solids (TDS) or a low difference in TDS between water introduced from milling processes and native ground water. Analyses in the literature suggest that relatively minor density differences can significantly affect plume migration. Density differences as small as 0.3 percent are known to cause noticeable effects on the plume migration path. The primary effect of density on plume migration is deeper migration than would be expected in the arid environments typically present at Uranium Mill Tailings Remedial Action (UMTRA) Project sites, where little or no natural recharge is available to drive the plume into the aquifer. It is also possible that at some UMTRA Project sites, a synergistic affect occurred during milling operations, where the mounding created by tailings drainage (which created a downward vertical gradient) and the density contrast between the process water and native ground water acted together, driving constituents deeper into the aquifer than either process would alone. Numerical experiments were performed with the U.S. Geological Survey saturated unsaturated transport (SUTRA) model. This is a finite-element model capable of simulating the effects of variable fluid density on ground water flow and solute transport. The simulated aquifer parameters generally are representative of the Shiprock, New Mexico, UMTRA Project site where some of the highest TDS water from processing has been observed

Kinetically blocked stable heptazethrene and octazethrene: Closed-shell or open-shell in the ground state?

KAUST Repository

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.

The problem of the universal density functional and the density matrix functional theory

International Nuclear Information System (INIS)

Bobrov, V. B.; Trigger, S. A.

2013-01-01

The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.

High-speed ground transportation development outside United States

Energy Technology Data Exchange (ETDEWEB)

Eastham, T.R. [Queen`s Univ., Kingston, Ontario (United Kingdom)

1995-09-01

This paper surveys the state of high-speed (in excess of 200 km/h) ground-transportation developments outside the United States. Both high-speed rail and Maglev systems are covered. Many vehicle systems capable of providing intercity service in the speed range 200--500 km/h are or will soon be available. The current state of various technologies, their implementation, and the near-term plans of countries that are most active in high-speed ground transportation development are reported.

Local density approximation for exchange in excited-state density functional theory

OpenAIRE

Harbola, Manoj K.; Samal, Prasanjit

2004-01-01

Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of the LDA exchange energy functional leads to accurate excitation energies.

Hohenberg-Kohn theorem and non-V-representable densities

International Nuclear Information System (INIS)

Englisch, H.; Englisch, R.

1983-01-01

In the density-functional formalism of Hohenberg and Kohn, the variation is only allowed over the one-particle densities which are pure-state-V-representable (PS-V-representable). Levy and Lieb proved that not every ensemble-V-representable (E-V-representable) density is PS-V-representable. Since we show that the Hohenberg-Kohn formalism can be extended to a variation over E-V-representable densities for degenerated ground states, Levy's and Lieb's result is not a counterexample to the universality of the Hohenberg-Kohn theorem. The question whether every N-representable density is E-V-representable has remained open so far. Presenting examples of non-E-V-representable densities we answer this question in the negative. Thus the value of Levy's functional for the calculation of ground-state energies is obvious, since this functional only requires the N-representability of the densities. Therefore we transfer two approaches for the calculation of excited-state energies into the framework of Levy's formalism. (orig.)

Ground state properties of a spin chain within Heisenberg model with a single lacking spin site

International Nuclear Information System (INIS)

Mebrouki, M.

2011-01-01

The ground state and first excited state energies of an antiferromagnetic spin-1/2 chain with and without a single lacking spin site are computed using exact diagonalization method, within the Heisenberg model. In order to keep both parts of a spin chain with a lacking site connected, next nearest neighbors interactions are then introduced. Also, the Density Matrix Renormalization Group (DMRG) method is used, to investigate ground state energies of large system sizes; which permits us to inquire about the effect of large system sizes on energies. Other quantum quantities such as fidelity and correlation functions are also studied and compared in both cases. - Research highlights: → In this paper we compute ground state and first excited state energies of a spin chain with and without a lacking spin site. The next nearest neighbors are introduced with the antiferromagnetic Heisenberg spin-half. → Exact diagonalization is used for small systems, where DMRG method is used to compute energies for large systems. Other quantities like quantum fidelity and correlation are also computed. → Results are presented in figures with comments. → E 0 /N is computed in a function of N for several values of J 2 and for both systems. First excited energies are also investigated.

Approximating the ground state of gapped quantum spin systems

Energy Technology Data Exchange (ETDEWEB)

Michalakis, Spyridon [Los Alamos National Laboratory; Hamza, Eman [NON LANL; Nachtergaele, Bruno [NON LANL; Sims, Robert [NON LANL

2009-01-01

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

Density functional theory and parallel processing

International Nuclear Information System (INIS)

Ward, R.C.; Geist, G.A.; Butler, W.H.

1987-01-01

The authors demonstrate a method for obtaining the ground state energies and charge densities of a system of atoms described within density functional theory using simulated annealing on a parallel computer

Fast Preparation of Critical Ground States Using Superluminal Fronts

Science.gov (United States)

Agarwal, Kartiek; Bhatt, R. N.; Sondhi, S. L.

2018-05-01

We propose a spatiotemporal quench protocol that allows for the fast preparation of ground states of gapless models with Lorentz invariance. Assuming the system initially resides in the ground state of a corresponding massive model, we show that a superluminally moving "front" that locally quenches the mass, leaves behind it (in space) a state arbitrarily close to the ground state of the gapless model. Importantly, our protocol takes time O (L ) to produce the ground state of a system of size ˜Ld (d spatial dimensions), while a fully adiabatic protocol requires time ˜O (L2) to produce a state with exponential accuracy in L . The physics of the dynamical problem can be understood in terms of relativistic rarefaction of excitations generated by the mass front. We provide proof of concept by solving the proposed quench exactly for a system of free bosons in arbitrary dimensions, and for free fermions in d =1 . We discuss the role of interactions and UV effects on the free-theory idealization, before numerically illustrating the usefulness of the approach via simulations on the quantum Heisenberg spin chain.

Ground state energy of a polaron in a superlattice

International Nuclear Information System (INIS)

Mensah, S.Y.; Allotey, F.K.A.; Nkrumah, G.; Mensah, N.G.

2000-10-01

The ground state energy of a polaron in a superlattice was calculated using the double-time Green functions. The effective mass of the polaron along the planes perpendicular to the superlattice axis was also calculated. The dependence of the ground state energy and the effective mass along the planes perpendicular to the superlattice axis on the electron-phonon coupling constant α and on the superlattice parameters (i.e. the superlattice period d and the bandwidth Δ) were studied. It was observed that if an infinite square well potential is assumed, the ground state energy of the polaron decreases (i.e. becomes more negative) with increasing α and d, but increases with increasing Δ. For small values of α, the polaron ground state energy varies slowly with Δ, becoming approximately constant for large Δ. The effective mass along the planes perpendicular to the superlattice axis was found to be approximately equal to the mass of an electron for all typical values of α, d and Δ. (author)

Trapping cold ground state argon atoms.

Science.gov (United States)

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).

Ground-Water Availability in the United States

Science.gov (United States)

Reilly, Thomas E.; Dennehy, Kevin F.; Alley, William M.; Cunningham, William L.

2008-01-01

Ground water is among the Nation's most important natural resources. It provides half our drinking water and is essential to the vitality of agriculture and industry, as well as to the health of rivers, wetlands, and estuaries throughout the country. Large-scale development of ground-water resources with accompanying declines in ground-water levels and other effects of pumping has led to concerns about the future availability of ground water to meet domestic, agricultural, industrial, and environmental needs. The challenges in determining ground-water availability are many. This report examines what is known about the Nation's ground-water availability and outlines a program of study by the U.S. Geological Survey Ground-Water Resources Program to improve our understanding of ground-water availability in major aquifers across the Nation. The approach is designed to provide useful regional information for State and local agencies who manage ground-water resources, while providing the building blocks for a national assessment. The report is written for a wide audience interested or involved in the management, protection, and sustainable use of the Nation's water resources.

Single-particle energies and density of states in density functional theory

Science.gov (United States)

van Aggelen, H.; Chan, G. K.-L.

2015-07-01

Time-dependent density functional theory (TD-DFT) is commonly used as the foundation to obtain neutral excited states and transition weights in DFT, but does not allow direct access to density of states and single-particle energies, i.e. ionisation energies and electron affinities. Here we show that by extending TD-DFT to a superfluid formulation, which involves operators that break particle-number symmetry, we can obtain the density of states and single-particle energies from the poles of an appropriate superfluid response function. The standard Kohn- Sham eigenvalues emerge as the adiabatic limit of the superfluid response under the assumption that the exchange- correlation functional has no dependence on the superfluid density. The Kohn- Sham eigenvalues can thus be interpreted as approximations to the ionisation energies and electron affinities. Beyond this approximation, the formalism provides an incentive for creating a new class of density functionals specifically targeted at accurate single-particle eigenvalues and bandgaps.

Dark-ground illumination: a quantitative diagnostic for plasma density

International Nuclear Information System (INIS)

Paul, S.F.

1981-01-01

Radial electron density profiles of a toroidal belt pinch plasma have been obtained by a single measurement. Collimated ruby laser light, incident on the plasma, is focused to a diffraction limited spot (100 μm). The technique, a variation of the dark-ground microscope, involves masking the center of the plasma diffraction pattern with a thin wire. Undiffracted light is blocked by a thin wire, whereas light diffracted by the plasma passes around the wire and onto a photoplate. The resulting interference generates a high contrast fringe pattern whose intensity varies as 1-cosΔ phi, where Δ phi is the phase shift induced by the plasma. The fringes are recorded on Polaroid type 46L transparency film. Using this technique, radial density profiles of the plasma produced in the Columbia Torus I belt pinch have been measured. The plasma minor cross section is elliptical with a approx. 2 cm, b approx. 30 cm and approx. 3 x 10 16 /cm 3 . Average densities as low as 2 x 10 15 /cm 3 have been measured

Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State

Science.gov (United States)

2018-01-01

We introduce a simple scheme to efficiently compute photon exchange-correlation contributions due to the coupling to transversal photons as formulated in the newly developed quantum-electrodynamical density-functional theory (QEDFT).1−5 Our construction employs the optimized-effective potential (OEP) approach by means of the Sternheimer equation to avoid the explicit calculation of unoccupied states. We demonstrate the efficiency of the scheme by applying it to an exactly solvable GaAs quantum ring model system, a single azulene molecule, and chains of sodium dimers, all located in optical cavities and described in full real space. While the first example is a two-dimensional system and allows to benchmark the employed approximations, the latter two examples demonstrate that the correlated electron-photon interaction appreciably distorts the ground-state electronic structure of a real molecule. By using this scheme, we not only construct typical electronic observables, such as the electronic ground-state density, but also illustrate how photon observables, such as the photon number, and mixed electron-photon observables, for example, electron–photon correlation functions, become accessible in a density-functional theory (DFT) framework. This work constitutes the first three-dimensional ab initio calculation within the new QEDFT formalism and thus opens up a new computational route for the ab initio study of correlated electron–photon systems in quantum cavities. PMID:29594185

Anomalous Ground State of the Electrons in Nano-confined Water

Science.gov (United States)

2016-06-13

Anomalous ground state of the electrons in nano -confined water G. F. Reiter1*, Aniruddha Deb2*, Y. Sakurai3, M. Itou3, V. G. Krishnan4, S. J...electronic ground state of nano -confined water must be responsible for these anomalies but has so far not been investigated. We show here for the first time...using x-ray Compton scattering and a computational model, that the ground state configuration of the valence electrons in a particular nano

The electromagnetic virtual cloud of the ground-state hydrogen atom - a quantum field theory approach

International Nuclear Information System (INIS)

Radozycki, T.

1990-01-01

The properties of the virtual cloud around the hydrogen atom in the ground state are studied with the use of quantum field theory methods. The relativistic expression for the electromagnetic energy density around the atom, with the electron spin taken into account, is obtained. The distribution of the angular momentum contained in the cloud and the self-interaction kernel for the electrons bound in atom are also investigated. (author)

The Ground State Energy of a Dilute Bose Gas in Dimension $n\\geq 3$

DEFF Research Database (Denmark)

Aaen, Anders Gottfred

We consider a Bose gas in spatial dimension n≥3 with a repulsive, radially symmetric two-body potential V. In the limit of low density ρ, the ground state energy per particle in the thermodynamic limit is shown to be (n−2)|Sn−1|an−2ρ, where |Sn−1| denotes the surface measure of the unit sphere...... in Rn, and a is the scattering length of V. Furthermore, for smooth and compactly supported two-body potentials, we derive an upper bound to the ground state energy with a correction term (1+γ)8π4a6ρ2|ln(a4ρ)| in 4 dimensions, where 0... dimensions. Finally, we use a grand canonical construction to give a simplified proof of the second order upper bound to the Lee-Huang-Yang formula, a result first obtained by Yau and Yin. We also test this method in 4 dimensions, but with a negative outcome....

Solving satisfiability problems by the ground-state quantum computer

International Nuclear Information System (INIS)

Mao Wenjin

2005-01-01

A quantum algorithm is proposed to solve the satisfiability (SAT) problems by the ground-state quantum computer. The scale of the energy gap of the ground-state quantum computer is analyzed for the 3-bit exact cover problem. The time cost of this algorithm on the general SAT problems is discussed

Quantum electrodynamics with nonrelativistic sources. V. Electromagnetic field correlations and intermolecular interactions between molecules in either ground or excited states

International Nuclear Information System (INIS)

Power, E.A.; Thirunamachandran, T.

1993-01-01

Spatial correlations between electromagnetic fields arising from neutral sources with electric-dipole transition moments are calculated using nonrelativistic quantum electrodynamics in the multipolar formalism. Expressions for electric-electric, magnetic-magnetic, and electric-magnetic correlation functions at two points r and r' are given for a source molecule in either a ground or an excited state. In contrast to the electric-electric and magnetic-magnetic cases there are no electric-magnetic correlations for a ground-state molecule. For an excited molecule the downward transitions contribute additional terms which have modulating factors depending on (r-r')/λ. From these correlation functions electric and magnetic energy densities are found by setting r=r'. These energy densities are then used in a response formalism to calculate intermolecular energy shifts. In the case of two ground-state molecules this leads to the Casimir-Polder potential. However, for a pair of molecules, one or both excited, there are additional terms arising from downward transitions. An important feature of these energies is that they exhibit an R -2 dependence for large intermolecular separations R. This dependence is interpreted in terms of the Poynting vector, which itself can be obtained by setting r=r' in the electric-magnetic correlation function

Calculations of the ground state of 16O

International Nuclear Information System (INIS)

Pieper, S.C.

1989-01-01

One of the central problems in nuclear physics is the description of nuclei as systems of nucleons interacting via realistic potentials. There are two main aspects of this problem: specification of the Hamiltonian, and calculation of the ground states of nuclei with the given interaction. Realistic interactions must contain both two- and three-nucleon potentials and these potentials have a complicated non-central operator structure consisting, for example, of spin, isospin and tensor dependences. This structure results in formidable many-body problems in the computation of the ground states of nuclei. At present, reliable solutions of the Faddeev equations for the A = 3 nuclei with such interactions are routine. Recently, Carlson has made an essentially exact GFMC calculation of the He ground state using just a two-nucleon interaction, and there are reliable variational calculations for more complete potential models. Nuclear matter calculations can also be made with reasonable reliability. However, there have been very few calculations of nuclei with A > 5 using realistic interactions, and none with a modern three-nucleon interaction. In the present paper I present a new technique for variational calculations for such nuclei and apply it to the ground state of 16 O. 15 refs., 2 figs., 3 tabs

Boson and fermion many-body assemblies: Fingerprints of excitations in the ground-state wave functions, with examples of superfluid 4He and the homogeneous correlated electron liquid

International Nuclear Information System (INIS)

March, N.H.

2007-08-01

After a brief summary of some basic properties of ideal gases of bosons and of fermions, two many-body Hamiltonians are cited for which ground-state wave functions allow the generation of excited states. But because of the complexity of ground-state many-body wave functions, we then consider properties of reduced density matrices, and in particular, the diagonal element of the second-order density matrix. For both the homogeneous correlated electron liquid and for an assembly of charged bosons, the ground-state pair correlation function g(r) has fingerprints of the zero-point energy of the plasmon modes. These affect crucially the static structure factor S(k), in the long wavelength limit. This is best understood by means of the Ornstein-Zernike direct correlation function c(r), which plays an important role throughout this article. Turning from such charged liquids, both boson and fermion, to superfluid 4 He, the elevated temperature (T) structure factor S(k, T) is related, albeit approximately, to its zero-temperature counterpart, via the velocity of sound, reflecting the collective phonon excitations, and the superfluid density. Finally some future directions are pointed. (author)

Effects of N2O and O2 addition to nitrogen Townsend dielectric barrier discharges at atmospheric pressure on the absolute ground-state atomic nitrogen density

KAUST Repository

Es-sebbar, Et-touhami

2012-11-27

Absolute ground-state density of nitrogen atoms N (2p3 4S3/2) in non-equilibrium Townsend dielectric barrier discharges (TDBDs) at atmospheric pressure sustained in N2/N2O and N2/O2 gas mixtures has been measured using Two-photon absorption laser-induced fluorescence (TALIF) spectroscopy. The quantitative measurements have been obtained by TALIF calibration using krypton as a reference gas. We previously reported that the maximum of N (2p3 4S3/2) atom density is around 3 × 1014 cm-3 in pure nitrogen TDBD, and that this maximum depends strongly on the mean energy dissipated in the gas. In the two gas mixtures studied here, results show that the absolute N (2p3 4S3/2) density is strongly affected by the N2O and O2 addition. Indeed, the density still increases exponentially with the energy dissipated in the gas but an increase in N2O and O2 amounts (a few hundreds of ppm) leads to a decrease in nitrogen atom density. No discrepancy in the order of magnitude of N (2p3 4S3/2) density is observed when comparing results obtained in N2/N2O and N2/O2 mixtures. Compared with pure nitrogen, for an energy of ∼90 mJ cm-3, the maximum of N (2p3 4S3/2) density drops by a factor of 3 when 100 ppm of N2O and O2 are added and it reduces by a factor of 5 for 200 ppm, to reach values close to our TALIF detection sensitivity for 400 ppm (1 × 1013 cm -3 at atmospheric pressure). © 2013 IOP Publishing Ltd.

Quinoidal Oligo(9,10-anthryl)s with Chain-Length-Dependent Ground States: A Balance between Aromatic Stabilization and Steric Strain Release

KAUST Repository

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.

Discrete density of states

International Nuclear Information System (INIS)

Aydin, Alhun; Sisman, Altug

2016-01-01

By considering the quantum-mechanically minimum allowable energy interval, we exactly count number of states (NOS) and introduce discrete density of states (DOS) concept for a particle in a box for various dimensions. Expressions for bounded and unbounded continua are analytically recovered from discrete ones. Even though substantial fluctuations prevail in discrete DOS, they're almost completely flattened out after summation or integration operation. It's seen that relative errors of analytical expressions of bounded/unbounded continua rapidly decrease for high NOS values (weak confinement or high energy conditions), while the proposed analytical expressions based on Weyl's conjecture always preserve their lower error characteristic. - Highlights: • Discrete density of states considering minimum energy difference is proposed. • Analytical DOS and NOS formulas based on Weyl conjecture are given. • Discrete DOS and NOS functions are examined for various dimensions. • Relative errors of analytical formulas are much better than the conventional ones.

Ground-state properties of a dilute homogeneous Bose gas of hard disks in two dimensions

International Nuclear Information System (INIS)

Mazzanti, F.; Polls, A.; Fabrocini, A.

2005-01-01

The energy and structure of a dilute hard-disks Bose gas are studied in the framework of a variational many-body approach based on a Jastrow correlated ground-state wave function. The asymptotic behaviors of the radial distribution function and the one-body density matrix are analyzed after solving the Euler equation obtained by a free minimization of the hypernetted chain energy functional. Our results show important deviations from those of the available low density expansions, already at gas parameter values x∼0.001. The condensate fraction in 2D is also computed and found generally lower than the 3D one at the same x

Ground state energy fluctuations in the nuclear shell model

International Nuclear Information System (INIS)

Velazquez, Victor; Hirsch, Jorge G.; Frank, Alejandro; Barea, Jose; Zuker, Andres P.

2005-01-01

Statistical fluctuations of the nuclear ground state energies are estimated using shell model calculations in which particles in the valence shells interact through well-defined forces, and are coupled to an upper shell governed by random 2-body interactions. Induced ground-state energy fluctuations are found to be one order of magnitude smaller than those previously associated with chaotic components, in close agreement with independent perturbative estimates based on the spreading widths of excited states

Ground state of the U{sub 2}Mo compound: Physical properties of the Ω-phase

Energy Technology Data Exchange (ETDEWEB)

Losada, E.L. [SIM3, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica (Argentina); Garcés, J.E., E-mail: garces@cab.cnea.gov.ar [GIA, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica (Argentina)

2016-10-15

Using ab initio calculations, unexpected structural instability was recently found in the ground state of the U{sub 2} 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 U{sub 2} 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.

Information geometry of density matrices and state estimation

International Nuclear Information System (INIS)

Brody, Dorje C

2011-01-01

Given a pure state vector |x) and a density matrix ρ-hat, the function p(x|ρ-hat)= defines a probability density on the space of pure states parameterised by density matrices. The associated Fisher-Rao information measure is used to define a unitary invariant Riemannian metric on the space of density matrices. An alternative derivation of the metric, based on square-root density matrices and trace norms, is provided. This is applied to the problem of quantum-state estimation. In the simplest case of unitary parameter estimation, new higher-order corrections to the uncertainty relations, applicable to general mixed states, are derived. (fast track communication)

Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

Energy Technology Data Exchange (ETDEWEB)

Rüger, Robert, E-mail: rueger@scm.com [Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig (Germany); Lenthe, Erik van [Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Heine, Thomas [Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig (Germany); Visscher, Lucas [Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

2016-05-14

We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.

Exact ground and excited states of an antiferromagnetic quantum spin model

International Nuclear Information System (INIS)

Bose, I.

1989-08-01

A quasi-one-dimensional spin model which consists of a chain of octahedra of spins has been suggested for which a certain parameter regime of the Hamiltonian, the ground state, can be written down exactly. The ground state is highly degenerate and can be other than a singlet. Also, several excited states can be constructed exactly. The ground state is a local RVB state for which resonance is confined to rings of spins. Some exact numerical results for an octahedron of spins have also been reported. (author). 16 refs, 2 figs, 1 tab

Extended random-phase approximation with three-body ground-state correlations

International Nuclear Information System (INIS)

Tohyama, M.; Schuck, P.

2008-01-01

An extended random-phase approximation (ERPA) which contains the effects of ground-state correlations up to a three-body level is applied to an extended Lipkin model which contains an additional particle-scattering term. Three-body correlations in the ground state are necessary to preserve the hermiticity of the Hamiltonian matrix of ERPA. Two approximate forms of ERPA which neglect the three-body correlations are also applied to investigate the importance of three-body correlations. It is found that the ground-state energy is little affected by the inclusion of the three-body correlations. On the contrary, three-body correlations for the excited states can become quite important. (orig.)

Probabilistic low-rank factorization accelerates tensor network simulations of critical quantum many-body ground states

Science.gov (United States)

Kohn, Lucas; Tschirsich, Ferdinand; Keck, Maximilian; Plenio, Martin B.; Tamascelli, Dario; Montangero, Simone

2018-01-01

We provide evidence that randomized low-rank factorization is a powerful tool for the determination of the ground-state properties of low-dimensional lattice Hamiltonians through tensor network techniques. In particular, we show that randomized matrix factorization outperforms truncated singular value decomposition based on state-of-the-art deterministic routines in time-evolving block decimation (TEBD)- and density matrix renormalization group (DMRG)-style simulations, even when the system under study gets close to a phase transition: We report linear speedups in the bond or local dimension of up to 24 times in quasi-two-dimensional cylindrical systems.

Electrical-field-induced magnetic Skyrmion ground state in a two-dimensional chromium tri-iodide ferromagnetic monolayer

Science.gov (United States)

Liu, Jie; Shi, Mengchao; Mo, Pinghui; Lu, Jiwu

2018-05-01

Using fully first-principles non-collinear self-consistent field density functional theory (DFT) calculations with relativistic spin-orbital coupling effects, we show that, by applying an out-of-plane electrical field on a free-standing two-dimensional chromium tri-iodide (CrI3) ferromagnetic monolayer, the Néel-type magnetic Skyrmion spin configurations become more energetically-favorable than the ferromagnetic spin configurations. It is revealed that the topologically-protected Skyrmion ground state is caused by the breaking of inversion symmetry, which induces the non-trivial Dzyaloshinskii-Moriya interaction (DMI) and the energetically-favorable spin-canting configuration. Combining the ferromagnetic and the magnetic Skyrmion ground states, it is shown that 4-level data can be stored in a single monolayer-based spintronic device, which is of practical interests to realize the next-generation energy-efficient quaternary logic devices and multilevel memory devices.

Discrete density of states

Energy Technology Data Exchange (ETDEWEB)

Aydin, Alhun; Sisman, Altug, E-mail: sismanal@itu.edu.tr

2016-03-22

By considering the quantum-mechanically minimum allowable energy interval, we exactly count number of states (NOS) and introduce discrete density of states (DOS) concept for a particle in a box for various dimensions. Expressions for bounded and unbounded continua are analytically recovered from discrete ones. Even though substantial fluctuations prevail in discrete DOS, they're almost completely flattened out after summation or integration operation. It's seen that relative errors of analytical expressions of bounded/unbounded continua rapidly decrease for high NOS values (weak confinement or high energy conditions), while the proposed analytical expressions based on Weyl's conjecture always preserve their lower error characteristic. - Highlights: • Discrete density of states considering minimum energy difference is proposed. • Analytical DOS and NOS formulas based on Weyl conjecture are given. • Discrete DOS and NOS functions are examined for various dimensions. • Relative errors of analytical formulas are much better than the conventional ones.

Ground states, magnetization plateaus and bipartite entanglement of frustrated spin-1/2 Ising-Heisenberg and Heisenberg triangular tubes

International Nuclear Information System (INIS)

Alécio, Raphael C.; Lyra, Marcelo L.; Strečka, Jozef

2016-01-01

The ground-state phase diagram, magnetization process and bipartite entanglement of the frustrated spin-1/2 Ising-Heisenberg and Heisenberg triangular tube (three-leg ladder) are investigated in a non-zero external magnetic field. The exact ground-state phase diagram of the spin-1/2 Ising-Heisenberg tube with Heisenberg intra-rung and Ising inter-rung couplings consists of six distinct gapped phases, which manifest themselves in a magnetization curve as intermediate plateaus at zero, one-third and two-thirds of the saturation magnetization. Four out of six available ground states exhibit quantum entanglement between two spins from the same triangular unit evidenced by a non-zero concurrence. Density-matrix renormalization group calculations are used in order to construct the ground-state phase diagram of the analogous but purely quantum spin-1/2 Heisenberg tube with Heisenberg intra- and inter-rung couplings, which consists of four gapped and three gapless phases. The Heisenberg tube shows a continuous change of the magnetization instead of a plateau at zero magnetization, while the intermediate one-third and two-thirds plateaus may be present or not in the zero-temperature magnetization curve. - Highlights: • Ground-state properties of Ising-Heisenberg and full Heisenberg spin tubes are studied. • Phases with 1/3 and 2/3 magnetization plateaus are present in both models. • We unveil the region in the parameter space on which inter-rung quantum fluctuations are relevant. • The full Heisenberg tube exhibits quantum bipartite entanglement between intra- as well as inter-rung spins.

Ground-state energy of the interacting Bose gas in two dimensions: An explicit construction

International Nuclear Information System (INIS)

Beane, Silas R.

2010-01-01

The isotropic scattering phase shift is calculated for nonrelativistic bosons interacting at low energies via an arbitrary finite-range potential in d space-time dimensions. Scattering on a (d-1)-dimensional torus is then considered, and the eigenvalue equation relating the energy levels on the torus to the scattering phase shift is derived. With this technology in hand, and focusing on the case of two spatial dimensions, a perturbative expansion is developed for the ground-state energy of N identical bosons which interact via an arbitrary finite-range potential in a finite area. The leading nonuniversal effects due to range corrections and three-body forces are included. It is then shown that the thermodynamic limit of the ground-state energy in a finite area can be taken in closed form to obtain the energy per particle in the low-density expansion by explicitly summing the parts of the finite-area energy that diverge with powers of N. The leading and subleading finite-size corrections to the thermodynamic limit equation of state are also computed. Closed-form results--some well known, others perhaps not--for two-dimensional lattice sums are included in an Appendix.

Local-scaling density-functional method: Intraorbit and interorbit density optimizations

International Nuclear Information System (INIS)

Koga, T.; Yamamoto, Y.; Ludena, E.V.

1991-01-01

The recently proposed local-scaling density-functional theory provides us with a practical method for the direct variational determination of the electron density function ρ(r). The structure of ''orbits,'' which ensures the one-to-one correspondence between the electron density ρ(r) and the N-electron wave function Ψ({r k }), is studied in detail. For the realization of the local-scaling density-functional calculations, procedures for intraorbit and interorbit optimizations of the electron density function are proposed. These procedures are numerically illustrated for the helium atom in its ground state at the beyond-Hartree-Fock level

A correction for the Hartree-Fock density of states for jellium without screening

International Nuclear Information System (INIS)

Blair, Alexander I.; Kroukis, Aristeidis; Gidopoulos, Nikitas I.

2015-01-01

We revisit the Hartree-Fock (HF) calculation for the uniform electron gas, or jellium model, whose predictions—divergent derivative of the energy dispersion relation and vanishing density of states (DOS) at the Fermi level—are in qualitative disagreement with experimental evidence for simple metals. Currently, this qualitative failure is attributed to the lack of screening in the HF equations. Employing Slater’s hyper-Hartree-Fock (HHF) equations, derived variationally, to study the ground state and the excited states of jellium, we find that the divergent derivative of the energy dispersion relation and the zero in the DOS are still present, but shifted from the Fermi wavevector and energy of jellium to the boundary between the set of variationally optimised and unoptimised HHF orbitals. The location of this boundary is not fixed, but it can be chosen to lie at arbitrarily high values of wavevector and energy, well clear from the Fermi level of jellium. We conclude that, rather than the lack of screening in the HF equations, the well-known qualitative failure of the ground-state HF approximation is an artifact of its nonlocal exchange operator. Other similar artifacts of the HF nonlocal exchange operator, not associated with the lack of electronic correlation, are known in the literature

Magnetostriction-driven ground-state stabilization in 2H perovskites

International Nuclear Information System (INIS)

Porter, D. G.; Senn, M. S.; University of Oxford; Khalyavin, D. D.; Cortese, A.

2016-01-01

In this paper, the magnetic ground state of Sr_3ARuO_6, 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. Finally, the symmetry considerations used to rationalize the magnetic ground state are very general and will apply to many systems in this family, such as Ca_3ARuO_6, with A = (Li,Na), and Ca_3LiOsO_6 whose magnetic ground states are still not completely understood.

Degenerate ground states and multiple bifurcations in a two-dimensional q-state quantum Potts model.

Science.gov (United States)

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).

Coherent Control of Ground State NaK Molecules

Science.gov (United States)

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

Quantal density-functional theory in the presence of a magnetic field

International Nuclear Information System (INIS)

Yang Tao; Pan Xiaoyin; Sahni, Viraht

2011-01-01

We generalize the quantal density-functional theory (QDFT) of electrons in the presence of an external electrostatic field E(r)=-∇v(r) to include an external magnetostatic field B(r)=∇xA(r), where (v(r),A(r)) are the respective scalar and vector potentials. The generalized QDFT, valid for nondegenerate ground and excited states, is the mapping from the interacting system of electrons to a model of noninteracting fermions with the same density ρ(r) and physical current density j(r), and from which the total energy can be obtained. The properties (ρ(r),j(r)) constitute the basic quantum-mechanical variables because, as proved previously, for a nondegenerate ground state they uniquely determine the potentials (v(r),A(r)). The mapping to the noninteracting system is arbitrary in that the model fermions may be either in their ground or excited state. The theory is explicated by application to a ground state of the exactly solvable (two-dimensional) Hooke's atom in a magnetic field, with the mapping being to a model system also in its ground state. The majority of properties of the model are obtained in closed analytical or semianalytical form. A comparison with the corresponding mapping from a ground state of the (three-dimensional) Hooke's atom in the absence of a magnetic field is also made.

Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes.

Science.gov (United States)

Fayet, Guillaume; Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A; Rotureau, Patricia; Adamo, Carlo

2010-02-26

This work presents a quantitative structure-property relationship (QSPR)-based approach allowing an accurate prediction of the excited-state properties of organic dyes (anthraquinones and azobenzenes) from ground-state molecular descriptors, obtained within the (conceptual) density functional theory (DFT) framework. The ab initio computation of the descriptors was achieved at several levels of theory, so that the influence of the basis set size as well as of the modeling of environmental effects could be statistically quantified. It turns out that, for the entire data set, a statistically-robust four-variable multiple linear regression based on PCM-PBE0/6-31G calculations delivers a R(adj)(2) of 0.93 associated to predictive errors allowing for rapid and efficient dye design. All the selected descriptors are independent of the dye's family, an advantage over previously designed QSPR schemes. On top of that, the obtained accuracy is comparable to the one of the today's reference methods while exceeding the one of hardness-based fittings. QSPR relationships specific to both families of dyes have also been built up. This work paves the way towards reliable and computationally affordable color design for organic dyes. Copyright 2009 Elsevier Inc. All rights reserved.

Experimental Insights into Ground-State Selection of Quantum XY Pyrochlores

Science.gov (United States)

Hallas, Alannah M.; Gaudet, Jonathan; Gaulin, Bruce D.

2018-03-01

Extensive experimental investigations of the magnetic structures and excitations in the XY pyrochlores have been carried out over the past decade. Three families of XY pyrochlores have emerged: Yb2B2O7, Er2B2O7, and, most recently, [Formula: see text]Co2F7. In each case, the magnetic cation (either Yb, Er, or Co) exhibits XY anisotropy within the local pyrochlore coordinates, a consequence of crystal field effects. Materials in these families display rich phase behavior and are candidates for exotic ground states, such as quantum spin ice, and exotic ground-state selection via order-by-disorder mechanisms. In this review, we present an experimental summary of the ground-state properties of the XY pyrochlores, including evidence that they are strongly influenced by phase competition. We empirically demonstrate the signatures for phase competition in a frustrated magnet: multiple heat capacity anomalies, suppressed TN or TC, sample- and pressure-dependent ground states, and unconventional spin dynamics.

An investigation of Ar metastable state density in low pressure dual-frequency capacitively coupled argon and argon-diluted plasmas

International Nuclear Information System (INIS)

Liu, Wen-Yao; Xu, Yong; Peng, Fei; Guo, Qian; Li, Xiao-Song; Zhu, Ai-Min; Liu, Yong-Xin; Wang, You-Nian

2015-01-01

An tunable diode laser absorption spectroscopy has been used to determine the Ar*( 3 P 2 ) and Ar*( 3 P 0 ) metastable atoms densities in dual-frequency capacitively coupled plasmas. The effects of different control parameters, such as high-frequency power, gas pressure and content of Ar, on the densities of two metastable atoms and electron density were discussed in single-frequency and dual-frequency Ar discharges, respectively. Particularly, the effects of the pressure on the axial profile of the electron and Ar metastable state densities were also discussed. Furthermore, a simple rate model was employed and its results were compared with experiments to analyze the main production and loss processes of Ar metastable states. It is found that Ar metastable state is mainly produced by electron impact excitation from the ground state, and decayed by diffusion and collision quenching with electrons and neutral molecules. Besides, the addition of CF 4 was found to significantly increase the metastable destruction rate by the CF 4 quenching, especially for large CF 4 content and high pressure, it becomes the dominant depopulation process

Ground state of charged Base and Fermi fluids in strong coupling

International Nuclear Information System (INIS)

Mazighi, R.

1982-03-01

The ground state and excited states of the charged Bose gas were studied (wave function, equation of state, thermodynamics, application of Feynman theory). The ground state of the charged Fermi gas was also investigated together with the miscibility of charged Bose and Fermi gases at 0 deg K (bosons-bosons, fermions-bosons and fermions-fermions) [fr

Theory of ground state factorization in quantum cooperative systems.

Science.gov (United States)

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.

Antibonding hole ground state in InAs quantum dot molecules

Energy Technology Data Exchange (ETDEWEB)

Planelles, Josep [Departament de Química Física i Analítica, Universitat Jaume I, E-12080, Castelló (Spain)

2015-01-22

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

A Model Ground State of Polyampholytes

International Nuclear Information System (INIS)

Wofling, S.; Kantor, Y.

1998-01-01

The ground state of randomly charged polyampholytes (polymers with positive and negatively charged groups along their backbone) is conjectured to have a structure similar to a necklace, made of weakly charged parts of the chain, compacting into globules, connected by highly charged stretched 'strings' attempted to quantify the qualitative necklace model, by suggesting a zero approximation model, in which the longest neutral segment of the polyampholyte forms a globule, while the remaining part will form a tail. Expanding this approximation, we suggest a specific necklace-type structure for the ground state of randomly charged polyampholyte's, where all the neutral parts of the chain compact into globules: The longest neutral segment compacts into a globule; in the remaining part of the chain, the longest neutral segment (the second longest neutral segment) compacts into a globule, then the third, and so on. A random sequence of charges is equivalent to a random walk, and a neutral segment is equivalent to a loop inside the random walk. We use analytical and Monte Carlo methods to investigate the size distribution of loops in a one-dimensional random walk. We show that the length of the nth longest neutral segment in a sequence of N monomers (or equivalently, the nth longest loop in a random walk of N steps) is proportional to N/n 2 , while the mean number of neutral segments increases as √N. The polyampholytes in the ground state within our model is found to have an average linear size proportional to dN, and an average surface area proportional to N 2/3

Accuracy of the calculations of the ionization-state densities in a steady-state plasma

International Nuclear Information System (INIS)

Salzmann, D.

1980-01-01

A quantitative definition is given to the accuracy of the computation of the partial densities of the ionization states in a steady-state plasma when there is an inaccuracy in the rate coefficients used in the rate equation. It is found that the partial density of the most abundant ion species is almost independent of the exact form of the rate coefficients, but large errors may occur for the rare species. The effect of the variation of the total ion density on the partial densities is also calculated. For low-ion densities the partial ionization-state densities grow proportionally to the change of the total density, but at high densities there is an alteration of the charge-state distribution as well

Spectroscopic diagnostics of the vibrational population in the ground state of H2 and D2 molecules

International Nuclear Information System (INIS)

Fantz, U.; Heger, B.

1998-01-01

A diagnostic method has been evaluated for measuring the relative vibrational ground-state population of molecular hydrogen and deuterium. It is based on the analysis of the diagonal Fulcher bands · 3 Π u →a 3 Σ g + ) and the Franck-Condon principle of excitation. The validity of the underlying assumptions was verified by experiments in microwave discharges and the method is recommended for application in divertor plasmas in controlled fusion experiments. By attributing a vibrational temperature T vib to the ground-state electronic level (X 1 Σ g + ) and assuming population via the Franck-Condon principle, the upper Fulcher state vibrational distribution can be derived theoretically with T vib as parameter. Comparison with experimentally derived upper-state population gives the corresponding T vib of the ground state. The Franck-Condon factors for the · 3 Π 1 Σ g + and · 3 Π u →a 3 Σ g + transitions have been calculated for both hydrogen and deuterium from molecular constants using the FCFRKR code. The method has been applied to low pressure H 2 /He and D 2 /He microwave plasmas, showing good agreement of experimentally and theoretically derived upper Fulcher state vibrational distributions. The vibrational temperatures range from 3200 K to 6800 K for H 2 and 2600 K to 4000 K for D 2 · depending on molecular density, pressure and electron temperature, but indicating nearly the same vibrational population for H 2 and D 2 for comparable plasma conditions. (author)

Embedding potentials for excited states of embedded species

International Nuclear Information System (INIS)

Wesolowski, Tomasz A.

2014-01-01

Frozen-Density-Embedding Theory (FDET) is a formalism to obtain the upper bound of the ground-state energy of the total system and the corresponding embedded wavefunction by means of Euler-Lagrange equations [T. A. Wesolowski, Phys. Rev. A 77(1), 012504 (2008)]. FDET provides the expression for the embedding potential as a functional of the electron density of the embedded species, electron density of the environment, and the field generated by other charges in the environment. Under certain conditions, FDET leads to the exact ground-state energy and density of the whole system. Following Perdew-Levy theorem on stationary states of the ground-state energy functional, the other-than-ground-state stationary states of the FDET energy functional correspond to excited states. In the present work, we analyze such use of other-than-ground-state embedded wavefunctions obtained in practical calculations, i.e., when the FDET embedding potential is approximated. Three computational approaches based on FDET, that assure self-consistent excitation energy and embedded wavefunction dealing with the issue of orthogonality of embedded wavefunctions for different states in a different manner, are proposed and discussed

Stability of quantum-dot excited-state laser emission under simultaneous ground-state perturbation

Energy Technology Data Exchange (ETDEWEB)

Kaptan, Y., E-mail: yuecel.kaptan@physik.tu-berlin.de; Herzog, B.; Schöps, O.; Kolarczik, M.; Woggon, U.; Owschimikow, N. [Institut für Optik und Atomare Physik, Technische Universität Berlin, Berlin (Germany); Röhm, A.; Lingnau, B.; Lüdge, K. [Institut für Theoretische Physik, Technische Universität Berlin, Berlin (Germany); Schmeckebier, H.; Arsenijević, D.; Bimberg, D. [Institut für Festkörperphysik, Technische Universität Berlin, Berlin (Germany); Mikhelashvili, V.; Eisenstein, G. [Technion Institute of Technology, Faculty of Electrical Engineering, Haifa (Israel)

2014-11-10

The impact of ground state amplification on the laser emission of In(Ga)As quantum dot excited state lasers is studied in time-resolved experiments. We find that a depopulation of the quantum dot ground state is followed by a drop in excited state lasing intensity. The magnitude of the drop is strongly dependent on the wavelength of the depletion pulse and the applied injection current. Numerical simulations based on laser rate equations reproduce the experimental results and explain the wavelength dependence by the different dynamics in lasing and non-lasing sub-ensembles within the inhomogeneously broadened quantum dots. At high injection levels, the observed response even upon perturbation of the lasing sub-ensemble is small and followed by a fast recovery, thus supporting the capacity of fast modulation in dual-state devices.

Density-functional theory for internal magnetic fields

Science.gov (United States)

Tellgren, Erik I.

2018-01-01

A density-functional theory is developed based on the Maxwell-Schrödinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and the total magnetic field, which can equivalently be represented as a physical current density. Hence, the theory can be regarded as a physical current density-functional theory and an alternative to the paramagnetic current density-functional theory due to Vignale and Rasolt. The energy functional has strong enough convexity properties to allow a formulation that generalizes Lieb's convex analysis formulation of standard density-functional theory. Several variational principles as well as a Hohenberg-Kohn-like mapping between potentials and ground-state densities follow from the underlying convex structure. Moreover, the energy functional can be regarded as the result of a standard approximation technique (Moreau-Yosida regularization) applied to the conventional Schrödinger ground-state energy, which imposes limits on the maximum curvature of the energy (with respect to the magnetic field) and enables construction of a (Fréchet) differentiable universal density functional.

Study of structure and potential energy curve for ground state X1Σ+ of LaF

International Nuclear Information System (INIS)

Chen Linhong; Shang Rencheng

2002-01-01

The equilibrium geometry, harmonic frequency and dissociation energy of the molecule LaF have been calculated on several kinds of computation levels with energy-consistent relativistic effective core potentials and valence basis sets including polarization functions 4f2g and diffuse functions 1s1p1d. The possible electronic state and its reasonable dissociation limit for the ground state of LaF are determined based on Atomic and Molecular Reaction Statics (AMRS). The potential energy curve scan for the ground state X 1 Σ + has been carried out with B3LYP method of density functional theory. Murrell-Sorbie analytic potential energy function and its Dunham expansion around equilibrium position have been also derived with a nonlinear least-square fit. The calculated spectroscopic constants are in good agreement with the experimental results of vibrational spectra. The analytical function obtained here is of great realistic importance due to its use in calculating fine transitional structure of vibrational spectra and the reaction dynamic process between atoms and molecules

Positivity of the spherically averaged atomic one-electron density

DEFF Research Database (Denmark)

Fournais, Søren; Hoffmann-Ostenhof, Maria; Hoffmann-Ostenhof, Thomas

2008-01-01

We investigate the positivity of the spherically averaged atomic one-electron density . For a which stems from a physical ground state we prove that for r ≥  0. This article may be reproduced in its entirety for non-commercial purposes.......We investigate the positivity of the spherically averaged atomic one-electron density . For a which stems from a physical ground state we prove that for r ≥  0. This article may be reproduced in its entirety for non-commercial purposes....

On calculations of the ground state energy in quantum mechanics

International Nuclear Information System (INIS)

Efimov, G.V.

1991-02-01

In nonrelativistic quantum mechanics the Wick-ordering method called the oscillator representation suggested to calculate the ground-state energy for a wide class of potentials allowing the existence of a bound state. The following examples are considered: the orbital excitations of the ground-state in the Coulomb plus linear potential, the Schroedinger equation with a ''relativistic'' kinetic energy √p 2 +m 2 , the Coulomb three-body problem. (author). 22 refs, 2 tabs

Probing quantum frustrated systems via factorization of the ground state.

Science.gov (United States)

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.

Ground-state fidelity in the BCS-BEC crossover

International Nuclear Information System (INIS)

Khan, Ayan; Pieri, Pierbiagio

2009-01-01

The ground-state fidelity has been introduced recently as a tool to investigate quantum phase transitions. Here, we apply this concept in the context of a crossover problem. Specifically, we calculate the fidelity susceptibility for the BCS ground-state wave function, when the intensity of the fermionic attraction is varied from weak to strong in an interacting Fermi system, through the BCS-Bose-Einstein Condensation crossover. Results are presented for contact and finite-range attractive potentials and for both continuum and lattice models. We conclude that the fidelity susceptibility can be useful also in the context of crossover problems.

Antiferrodistortive phase transitions and ground state of PZT ceramics

International Nuclear Information System (INIS)

Pandey, Dhananjai

2013-01-01

The ground state of the technologically important Pb(Zr x Ti (1-x) )O 3 , commonly known as PZT, ceramics is currently under intense debate. The phase diagram of this material shows a morphotropic phase boundary (MPB) for x∼0.52 at 300K, across which a composition induced structural phase transition occurs leading to maximization of the piezoelectric properties. In search for the true ground state of the PZT in the MPB region, Beatrix Noheda and coworkers first discovered a phase transition from tetragonal (space group P4mm) to an M A type monoclinic phase (space group Cm) at low temperatures for x=0.52. Soon afterwards, we discovered yet another low temperature phase transition for the same composition in which the M A type (Cm) monoclinic phase transforms to another monoclinic phase with Cc space group. We have shown that the Cm to Cc phase transition is an antiferrodistortive (AFD) transition involving tilting of oxygen octahedra leading to unit cell doubling and causing appearance of superlattice reflections which are observable in the electron and neutron diffraction patterns only and not in the XRD patterns, as a result of which Noheda and coworkers missed the Cc phase in their synchrotron XRD studies at low temperatures. Our findings were confirmed by leading groups using neutron, TEM, Raman and high pressure diffraction studies. The first principles calculations also confirmed that the true ground state of PZT in the MPB region has Cc space group. However, in the last couple of years, the Cc space group of the ground state has become controversial with an alternative proposal of R3c as the space group of the ground state phase which is proposed to coexist with the metastable Cm phase. In order to resolve this controversy, we recently revisited the issue using pure PZT and 6% Sr 2+ substituted PZT, the latter samples show larger tilt angle on account of the reduction in the average cationic radius at the Pb 2+ site. Using high wavelength neutrons and high

Transition densities with electron scattering

International Nuclear Information System (INIS)

Heisenberg, J.

1985-01-01

This paper reviews the ground state and transition charge densities in nuclei via electron scattering. Using electrons as a spectroscopic tool in nuclear physics, these transition densities can be determined with high precision, also in the nuclear interior. These densities generally ask for a microscopic interpretation in terms of contributions from individual nucleons. The results for single particle transitions confirm the picture of particle-phonon coupling. (Auth.)

Ground state correlations and structure of odd spherical nuclei

International Nuclear Information System (INIS)

Mishev, S.; Voronov, V. V.

2006-01-01

It is well known that the Pauli principle plays a substantial role at low energies because the phonon operators are not ideal boson operators. Calculating the exact commutators between the quasiparticle and phonon operators one can take into account the Pauli principle corrections. Besides the ground state correlations due to the quasiparticle interaction in the ground state influence the single particle fragmentation as well. In this paper, we generalize the basic QPM equations to account for both mentioned effects. As an illustration of our approach, calculations on the structure of the low-lying states in "1"3"1Ba have been performed.

Ground-state splitting of ultrashallow thermal donors with negative central-cell corrections in silicon

Science.gov (United States)

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.

Correlation density matrices for one-dimensional quantum chains based on the density matrix renormalization group

International Nuclear Information System (INIS)

Muender, W; Weichselbaum, A; Holzner, A; Delft, Jan von; Henley, C L

2010-01-01

A useful concept for finding numerically the dominant correlations of a given ground state in an interacting quantum lattice system in an unbiased way is the correlation density matrix (CDM). For two disjoint, separated clusters, it is defined to be the density matrix of their union minus the direct product of their individual density matrices and contains all the correlations between the two clusters. We show how to extract from the CDM a survey of the relative strengths of the system's correlations in different symmetry sectors and the nature of their decay with distance (power law or exponential), as well as detailed information on the operators carrying long-range correlations and the spatial dependence of their correlation functions. To achieve this goal, we introduce a new method of analysing the CDM, termed the dominant operator basis (DOB) method, which identifies in an unbiased fashion a small set of operators for each cluster that serve as a basis for the dominant correlations of the system. We illustrate this method by analysing the CDM for a spinless extended Hubbard model that features a competition between charge density correlations and pairing correlations, and show that the DOB method successfully identifies their relative strengths and dominant correlators. To calculate the ground state of this model, we use the density matrix renormalization group, formulated in terms of a variational matrix product state (MPS) approach within which subsequent determination of the CDM is very straightforward. In an extended appendix, we give a detailed tutorial introduction to our variational MPS approach for ground state calculations for one-dimensional quantum chain models. We present in detail how MPSs overcome the problem of large Hilbert space dimensions in these models and describe all the techniques needed for handling them in practice.

Coexisting Kondo singlet state with antiferromagnetic long-range order: A possible ground state for Kondo insulators

International Nuclear Information System (INIS)

Zhang Guangming; Yu Lu

2000-04-01

The ground-state phase diagram of a half-filled anisotropic Kondo lattice model is calculated within a mean-field theory. For small transverse exchange coupling J perpendicular perpendicular c1 , the ground state shows an antiferromagnetic long-range order with finite staggered magnetizations of both localized spins and conduction electrons. When J perpendicular > J perpendicular c2 , the long-range order is destroyed and the system is in a disordered Kondo singlet state with a hybridization gap. Both ground states can describe the low-temperature phases of Kondo insulating compounds. Between these two distinct phases, there may be a coexistent regime as a result of the balance between local Kondo screening and magnetic interactions. (author)

Auxiliary-cavity-assisted ground-state cooling of an optically levitated nanosphere in the unresolved-sideband regime

Science.gov (United States)

Feng, Jin-Shan; Tan, Lei; Gu, Huai-Qiang; Liu, Wu-Ming

2017-12-01

We theoretically analyze the ground-state cooling of an optically levitated nanosphere in the unresolved-sideband regime by introducing a coupled high-quality-factor cavity. On account of the quantum interference stemming from the presence of the coupled cavity, the spectral density of the optical force exerting on the nanosphere gets changed and then the symmetry between the heating and the cooling processes is broken. Through adjusting the detuning of a strong-dissipative cavity mode, one obtains an enhanced net cooling rate for the nanosphere. It is illustrated that the ground-state cooling can be realized in the unresolved sideband regime even if the effective optomechanical coupling is weaker than the frequency of the nanosphere, which can be understood by the picture that the effective interplay of the nanosphere and the auxiliary cavity mode brings the system back to an effective resolved regime. Besides, the coupled cavity refines the dynamical stability of the system.

Rearrangements in ground and excited states

CERN Document Server

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;

Density of Ni-Cr Alloy in the Mushy State

Institute of Scientific and Technical Information of China (English)

无

2003-01-01

The density of Ni-Cr alloy in the mushy state has been measured using the modified sessile drop method. The density of Ni-Cr alloy in the mushy state was found to decrease with increasing temperature and Cr concentration in alloy.The molar volume of Ni-Cr alloy in the mushy state therefore increases with increasing the Cr concentration in alloy.The ratio of the difference of density divided by the temperature difference between liquidus and solidus temperatures decreases with increasing Cr concentration. The density of the alloy increased with the precipitation of a solid phase in alloy during the solidification process. The temperature dependence of the density of alloy in the mushy state was not linear but biquadratic.

Ground state correlations and structure of odd spherical nuclei

International Nuclear Information System (INIS)

Mishev, S.; Voronov, V.V.

2008-01-01

It is well known that the Pauli principle plays a substantial role at low energies because the phonon operators are not ideal boson operators. Calculating the exact commutators between the quasiparticle and phonon operators one can take into account the Pauli principle corrections. Besides, the ground state correlations due to the quasiparticle interaction in the ground state influence the single-particle fragmentation as well. In this paper, we generalize the basic equations of the quasiparticle-phonon nuclear model to account for both effects mentioned. As an illustration of our approach, calculations on the structure of the low-lying states in 133 Ba have been performed

Ground state of the parallel double quantum dot system.

Science.gov (United States)

Zitko, Rok; Mravlje, Jernej; Haule, Kristjan

2012-02-10

We resolve the controversy regarding the ground state of the parallel double quantum dot system near half filling. The numerical renormalization group predicts an underscreened Kondo state with residual spin-1/2 magnetic moment, ln2 residual impurity entropy, and unitary conductance, while the Bethe ansatz solution predicts a fully screened impurity, regular Fermi-liquid ground state, and zero conductance. We calculate the impurity entropy of the system as a function of the temperature using the hybridization-expansion continuous-time quantum Monte Carlo technique, which is a numerically exact stochastic method, and find excellent agreement with the numerical renormalization group results. We show that the origin of the unconventional behavior in this model is the odd-symmetry "dark state" on the dots.

RPA ground state correlations in nuclei

International Nuclear Information System (INIS)

Lenske, H.

1990-01-01

Overcounting in the RPA theory of ground state correlations is shown to be avoided if exact rather than quasiboson commutators are used. Single particle occupation probabilities are formulated in a compact way by the RPA Green function. Calculations with large configuration spaces and realistic interactions are performed with 1p1h RPA and second RPA (SRPA) including 2p2h mixing in excited states. In 41 Ca valence hole states are found to be quenched by about 10% in RPA and up to 18% in SRPA. Contributions from low and high lying excitations and their relation to long and short range correlations in finite nuclei are investigated. (orig.)

Engineering photonic density of states using metamaterials

DEFF Research Database (Denmark)

Jacob, Z.; Kim, J.Y.; Naik, G.V.

2010-01-01

The photonic density of states (PDOS), like its electronic counterpart, is one of the key physical quantities governing a variety of phenomena and hence PDOS manipulation is the route to new photonic devices. The PDOS is conventionally altered by exploiting the resonance within a device such as a......The photonic density of states (PDOS), like its electronic counterpart, is one of the key physical quantities governing a variety of phenomena and hence PDOS manipulation is the route to new photonic devices. The PDOS is conventionally altered by exploiting the resonance within a device...... such as a microcavity or a bandgap structure like a photonic crystal. Here we show that nanostructured metamaterials with hyperbolic dispersion can dramatically enhance the photonic density of states paving the way for metamaterial-based PDOS engineering....

Cluster decay of Ba isotopes from ground state and as an excited ...

Indian Academy of Sciences (India)

otherwise, inclusion of excitation energy decreases the T1/2 values. ... penetrates the nuclear barrier and reaches scission configuration after running .... between the ground-state energy levels of the parent nuclei and the ground-state energy.

Magnetic properties of singlet ground state systems

International Nuclear Information System (INIS)

Diederix, K.M.

1979-01-01

Experiments are described determining the properties of a magnetic system consisting of a singlet ground state. Cu(NO 3 ) 2 .2 1/2H 2 O has been studied which is a system of S = 1/2 alternating antiferromagnetic Heisenberg chains. The static properties, spin lattice relaxation time and field-induced antiferromagnetically ordered state measurements are presented. Susceptibility and magnetic cooling measurements of other compounds are summarised. (Auth.)

Gapless Spin-Liquid Ground State in the S =1 /2 Kagome Antiferromagnet

Science.gov (United States)

Liao, H. J.; Xie, Z. Y.; Chen, J.; Liu, Z. Y.; Xie, H. D.; Huang, R. Z.; Normand, B.; Xiang, T.

2017-03-01

The defining problem in frustrated quantum magnetism, the ground state of the nearest-neighbor S =1 /2 antiferromagnetic Heisenberg model on the kagome lattice, has defied all theoretical and numerical methods employed to date. We apply the formalism of tensor-network states, specifically the method of projected entangled simplex states, which combines infinite system size with a correct accounting for multipartite entanglement. By studying the ground-state energy, the finite magnetic order appearing at finite tensor bond dimensions, and the effects of a next-nearest-neighbor coupling, we demonstrate that the ground state is a gapless spin liquid. We discuss the comparison with other numerical studies and the physical interpretation of this result.

Long range order in the ground state of two-dimensional antiferromagnets

International Nuclear Information System (INIS)

Neves, E.J.; Perez, J.F.

1985-01-01

The existence of long range order is shown in the ground state of the two-dimensional isotropic Heisenberg antiferromagnet for S >= 3/2. The method yields also long range order for the ground state of a larger class of anisotropic quantum antiferromagnetic spin systems with or without transverse magnetic fields. (Author) [pt

Ground and excited state properties of high performance anthocyanidin dyes-sensitized solar cells in the basic solutions

Energy Technology Data Exchange (ETDEWEB)

Prima, Eka Cahya [Advanced Functional Material Laboratory, Engineering Physics, Institut Teknologi Bandung (Indonesia); Computational Material Design and Quantum Engineering Laboratory, Engineering Physics, Institut Teknologi Bandung (Indonesia); International Program on Science Education, Universitas Pendidikan Indonesia (Indonesia); Yuliarto, Brian; Suyatman, E-mail: yatman@tf.itb.ac.id [Advanced Functional Material Laboratory, Engineering Physics, Institut Teknologi Bandung (Indonesia); Dipojono, Hermawan Kresno [Computational Material Design and Quantum Engineering Laboratory, Engineering Physics, Institut Teknologi Bandung (Indonesia)

2015-09-30

The aglycones of anthocyanidin dyes were previously reported to form carbinol pseudobase, cis-chalcone, and trans-chalcone due to the basic levels. The further investigations of ground and excited state properties of the dyes were characterized using density functional theory with PCM(UFF)/B3LYP/6-31+G(d,p) level in the basic solutions. However, to the best of our knowledge, the theoretical investigation of their potential photosensitizers has never been reported before. In this paper, the theoretical photovoltaic properties sensitized by dyes have been successfully investigated including the electron injections, the ground and excited state oxidation potentials, the estimated open circuit voltages, and the light harvesting efficiencies. The results prove that the electronic properties represented by dyes’ LUMO-HOMO levels will affect to the photovoltaic performances. Cis-chalcone dye is the best anthocyanidin aglycone dye with the electron injection spontaneity of −1.208 eV, the theoretical open circuit voltage of 1.781 V, and light harvesting efficiency of 56.55% due to the best HOMO-LUMO levels. Moreover, the ethanol solvent slightly contributes to the better cell performance than the water solvent dye because of the better oxidation potential stabilization in the ground state as well as in the excited state. These results are in good agreement with the known experimental report that the aglycones of anthocyanidin dyes in basic solvent are the high potential photosensitizers for dye-sensitized solar cell.

Learning Approach on the Ground State Energy Calculation of Helium Atom

International Nuclear Information System (INIS)

Shah, Syed Naseem Hussain

2010-01-01

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

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...

Safranin-O dye in the ground state. A study by density functional theory, Raman, SERS and infrared spectroscopy

Science.gov (United States)

Lofrumento, C.; Arci, F.; Carlesi, S.; Ricci, M.; Castellucci, E.; Becucci, M.

2015-02-01

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.

On the ground state for fractional quantum hall effect

International Nuclear Information System (INIS)

Jellal, A.

1998-09-01

In the present letter, we investigate the ground state wave function for an explicit model of electrons in an external magnetic field with specific inter-particle interactions. The excitation states of this model are also given. (author)

Classification of matrix-product ground states corresponding to one-dimensional chains of two-state sites of nearest neighbor interactions

International Nuclear Information System (INIS)

Fatollahi, Amir H.; Khorrami, Mohammad; Shariati, Ahmad; Aghamohammadi, Amir

2011-01-01

A complete classification is given for one-dimensional chains with nearest-neighbor interactions having two states in each site, for which a matrix product ground state exists. The Hamiltonians and their corresponding matrix product ground states are explicitly obtained.

Stable tetrabenzo-Chichibabin's hydrocarbons: Tunable ground state and unusual transition between their closed-shell and open-shell resonance forms

KAUST Repository

Zeng, Zebing

2012-09-05

Stable open-shell polycyclic aromatic hydrocarbons (PAHs) are of fundamental interest due to their unique electronic, optical, and magnetic properties and promising applications in materials sciences. Chichibabin\\'s hydrocarbon as a classical open-shell PAH has been investigated for a long time. However, most of the studies are complicated by their inherent high reactivity. In this work, two new stable benzannulated Chichibabin\\'s hydrocarbons 1-CS and 2-OS were prepared, and their electronic structure and geometry in the ground state were studied by various experiments (steady-state and transient absorption spectra, NMR, electron spin resonance (ESR), superconducting quantum interference device (SQUID), FT Raman, X-ray crystallographic etc.) and density function theory (DFT) calculations. 1-CS and 2-OS exhibited tunable ground states, with a closed-shell quinoidal structure for 1-CS and an open-shell biradical form for 2-OS. Their corresponding excited-state forms 1-OS and 2-CS were also chemically approached and showed different decay processes. The biradical 1-OS displayed an unusually slow decay to the ground state (1-CS) due to a large energy barrier (95 ± 2.5 kJ/mol) arising from severe steric hindrance during the transition from an orthogonal biradical form to a butterfly-like quinoidal form. The quick transition from the quinoidal 2-CS (excited state) to the orthogonal biradicaloid 2-OS (ground state) happened during the attempted synthesis of 2-CS. Compounds 1-CS and 2-OS can be oxidized into stable dications by FeCl 3 and/or concentrated H 2SO 4. The open-shell 2-OS also exhibited a large two-photon absorption (TPA) cross section (760 GM at 1200 nm). © 2012 American Chemical Society.

Dissociation energy of the ground state of NaH

International Nuclear Information System (INIS)

Huang, Hsien-Yu; Lu, Tsai-Lien; Whang, Thou-Jen; Chang, Yung-Yung; Tsai, Chin-Chun

2010-01-01

The dissociation energy of the ground state of NaH was determined by analyzing the observed near dissociation rovibrational levels. These levels were reached by stimulated emission pumping and fluorescence depletion spectroscopy. A total of 114 rovibrational levels in the ranges 9≤v '' ≤21 and 1≤J '' ≤14 were assigned to the X 1 Σ + state of NaH. The highest vibrational level observed was only about 40 cm -1 from the dissociation limit in the ground state. One quasibound state, above the dissociation limit and confined by the centrifugal barrier, was observed. Determining the vibrational quantum number at dissociation v D from the highest four vibrational levels yielded the dissociation energy D e =15 815±5 cm -1 . Based on new observations and available data, a set of Dunham coefficients and the rotationless Rydberg-Klein-Rees curve were constructed. The effective potential curve and the quasibound states were discussed.

QCD equation of state of hot deconfined matter at finite baryon density. A quasiparticle perspective

International Nuclear Information System (INIS)

Bluhm, Marcus

2008-01-01

The quasiparticle model, based on quark and gluon degrees of freedom, has been developed for the description of the thermodynamics of a hot plasma of strongly interacting matter which is of enormous relevance in astrophysics, cosmology and for relativistic heavy-ion collisions as well. In the present work, this phenomenological model is extended into the realm of imaginary chemical potential and towards including, in general, different and independent quark flavour chemical potentials. In this way, nonzero net baryon-density effects in the equation of state are selfconsistently attainable. Furthermore, a chain of approximations based on formal mathematical manipulations is presented which outlines the connection of the quasiparticle model with the underlying gauge field theory of strong interactions, QCD, putting the model on firmer ground. The applicability of the model to extrapolate the equation of state known from lattice QCD at zero baryon density to nonzero baryon densities is shown. In addition, the ability of the model to extrapolate results to the chiral limit and to asymptotically large temperatures is illustrated by confrontation with available first-principle lattice QCD results. Basing on these successful comparisons supporting the idea that the hot deconfined phase can be described in a consistent picture by dressed quark and gluon degrees of freedom, a reliable QCD equation of state is constructed and baryon-density effects are examined, also along isentropic evolutionary paths. Scaling properties of the equation of state with fundamental QCD parameters such as the number of active quark flavour degrees of freedom, the entering quark mass parameters or the numerical value of the deconfinement transition temperature are discussed, and the robustness of the equation of state in the regions of small and large energy densities is shown. Uncertainties arising in the transition region are taken into account by constructing a family of equations of state

The problem of the universal density functional and the density matrix functional theory

NARCIS (Netherlands)

Bobrov, V.B.; Trigger, S.A.

2013-01-01

The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the

Regionalization of ground motion attenuation in the conterminous United States

International Nuclear Information System (INIS)

Chung, D.H.; Bernreuter, D.L.

1979-01-01

Attenuation results from geometric spreading and from absorption. The former is almost independent of crustal geology or physiographic region. The latter depends strongly on crustal geology and the state of the earth's upper mantle. Except for very high-frequency waves, absorption does not affect ground motion at distances less than 25 to 50 km. Thus, in the near-field zone, the attenuation in the eastern United States will be similar to that in the western United States. Most of the differences in ground motion can be accounted for by differences in attenuation caused by differences in absorption. The other important factor is that for some Western earthquakes the fault breaks the earth's surface, resulting in larger ground motion. No Eastern earthquakes are known to have broken the earth's surface by faulting. The stress drop of Eastern earthquakes may be higher than for Western earthquakes of the same seismic moment, which would affect the high-frequency spectral content. This factor is believed to be of much less significance than differences in absorption in explaining the differences in ground motion between the East and the West. 6 figures

Shell correction approach to nuclear state densities and the competition between fission and neutron emission of 210Po

International Nuclear Information System (INIS)

Gottschalk, P.A.; Ledergerber, T.

Starting from the Hartree-Fock approximation to the grand-canonical partition function we formulate a consistent renormalization of the ground state energy and the intrinsic state density as a function of deformation. The relationship to recent selfconsistent temperature dependent calculations is discussed. The competition between fission and neutron emission, GAMMA sub(f)/GAMMA sub(n)(E), of 210 Po is studied within the framework of the statistical theory as an example. Calculations using renormalized state densities are compared with usual shell model calculations and experimental data. It is found that the usual calculations reflect the incorrect uniform deformation dependence of the shell model spectral function. Important changes due to renormalization are found: a rapid change of the shape of the transition state at approximately 45 MeV excitation energy, GAMMA sub(f)/GAMMA sub(n)(E) remains smaller than unity for all excitation energies and the deformation of the transition state increases after the 'shape transition' at 45 MeV monotonically towards the liquid drop saddle point deformation with a tendency towards slightly larger deformations. (author)

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...

Ab initio calculation atomics ground state wave function for interactions Ion- Atom

International Nuclear Information System (INIS)

Shojaee, F.; Bolori zadeh, M. A.

2007-01-01

Ab initio calculation atomics ground state wave function for interactions Ion- Atom Atomic wave function expressed in a Slater - type basis obtained within Roothaan- Hartree - Fock for the ground state of the atoms He through B. The total energy is given for each atom.

Relativistic configuration interaction calculation on the ground and excited states of iridium monoxide

International Nuclear Information System (INIS)

Suo, Bingbing; Yu, Yan-Mei; Han, Huixian

2015-01-01

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-lying state is calculated for Ω = 1/2, 3/2, 5/2, and 7/2 in order to clarify the ground state of IrO. Our calculation suggests that the ground state is of Ω = 1/2, which is highly mixed with 4 Σ − and 2 Π states in Λ − S notation. The two low-lying states 5/2 and 7/2 are nearly degenerate with the ground state and locate only 234 and 260 cm −1 above, respectively. The equilibrium bond length 1.712 Å and the harmonic vibrational frequency 903 cm −1 of the 5/2 state are close to the experimental measurement of 1.724 Å and 909 cm −1 , which suggests that the 5/2 state should be the low-lying state that contributes to the experimental spectra. Moreover, the electronic states that give rise to the observed transition bands are assigned for Ω = 5/2 and 7/2 in terms of the obtained excited energies and oscillator strengths

Rearrangements in ground and excited states

CERN Document Server

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.

Exact differential equation for the density and ionization energy of a many-particle system

Science.gov (United States)

Levy, M.; Perdew, J. P.; Sahni, V.

1984-01-01

The present investigation is concerned with relations studied by Hohenberg and Kohn (1964) and Kohn and Sham (1965). The properties of a ground-state many-electron system are determined by the electron density. The correct differential equation for the density, as dictated by density-functional theory, is presented. It is found that the ground-state density n of a many-electron system obeys a Schroedinger-like differential equation which may be solved by standard Kohn-Sham programs. Results are connected to the traditional exact Kohn-Sham theory. It is pointed out that the results of the current investigations are readily extended to spin-density functional theory.

Carotenoid deactivation in an artificial light-harvesting complex via a vibrationally hot ground state

International Nuclear Information System (INIS)

Savolainen, Janne; Buckup, Tiago; Hauer, Juergen; Jafarpour, Aliakbar; Serrat, Carles; Motzkus, Marcus; Herek, Jennifer L.

2009-01-01

Ultrafast relaxation of a carotenoid in an artificial light-harvesting complex has been studied by transient absorption spectroscopy. The transient signal amplitudes at several wavelengths as well as the amplitudes of the underlying species associated spectra (SAS) are analysed for several excitation energies ranging over more than two orders of magnitude (10 nJ/pulse up to 3000 nJ/pulse). Our analysis shows that the contribution from the so-called S* signal on the long-wavelength side of the first allowed S 0 → S 2 transition has a markedly different excitation energy dependence and saturation behaviour than the electronic excited state S 1 . These observations are modelled and explained in terms of a two-photon excitation of a vibrationally hot ground state via an impulsive stimulated Raman scattering (ISRS). The experimental observations of the varying pulse energy dependencies of different excited state species are supported by an analysis based on a density-matrix formalism

A Rigorous Investigation on the Ground State of the Penson-Kolb Model

Science.gov (United States)

Yang, Kai-Hua; Tian, Guang-Shan; Han, Ru-Qi

2003-05-01

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. The project partially supported by the Special Funds for Major State Basic Research Projects (G20000365) and National Natural Science Foundation of China under Grant No. 10174002

Spin polarized and density modulated phases in symmetric electron-electron and electron-hole bilayers.

Science.gov (United States)

Kumar, Krishan; Moudgil, R K

2012-10-17

We have studied symmetric electron-electron and electron-hole bilayers to explore the stable homogeneous spin phase and the feasibility of inhomogeneous charge-/spin-density ground states. The former is resolved by comparing the ground-state energies in states of different spin polarizations, while the latter is resolved by searching for a divergence in the wavevector-dependent static charge/spin susceptibility. For this endeavour, we have used the dielectric approach within the self-consistent mean-field theory of Singwi et al. We find that the inter-layer interactions tend to change an abrupt spin-polarization transition of an isolated layer into a nearly gradual one, even though the partially spin-polarized phases are not clearly stable within the accuracy of our calculation. The transition density is seen to decrease with a reduction in layer spacing, implying a suppression of spin polarization by inter-layer interactions. Indeed, the suppression shows up distinctly in the spin susceptibility computed from the spin-polarization dependence of the ground-state energy. However, below a critical layer spacing, the unpolarized liquid becomes unstable against a charge-density-wave (CDW) ground state at a density preceding full spin polarization, with the transition density for the CDW state increasing on further reduction in the layer spacing. Due to attractive e-h correlations, the CDW state is found to be more pronounced in the e-h bilayer. On the other hand, the static spin susceptibility diverges only in the long-wavelength limit, which simply represents a transition to the homogeneous spin-polarized phase.

Exponentially Biased Ground-State Sampling of Quantum Annealing Machines with Transverse-Field Driving Hamiltonians.

Science.gov (United States)

Mandrà, Salvatore; Zhu, Zheng; Katzgraber, Helmut G

2017-02-17

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)NJOPFM1367-263010.1088/1367-2630/11/7/073021]. 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.

Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

Science.gov (United States)

Sears, John S.; Koerzdoerfer, Thomas; Zhang, Cai-Rong; Brédas, Jean-Luc

2011-10-01

Long-range corrected hybrids represent an increasingly popular class of functionals for density functional theory (DFT) that have proven to be very successful for a wide range of chemical applications. In this Communication, we examine the performance of these functionals for time-dependent (TD)DFT descriptions of triplet excited states. Our results reveal that the triplet energies are particularly sensitive to the range-separation parameter; this sensitivity can be traced back to triplet instabilities in the ground state coming from the large effective amounts of Hartree-Fock exchange included in these functionals. As such, the use of standard long-range corrected functionals for the description of triplet states at the TDDFT level is not recommended.

Decay of autoionizing states in time-dependent density functional and reduced density matrix functional theory

Energy Technology Data Exchange (ETDEWEB)

Kapoor, Varun; Brics, Martins; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

2013-07-01

Autoionizing states are inaccessible to time-dependent density functional theory (TDDFT) using known, adiabatic Kohn-Sham (KS) potentials. We determine the exact KS potential for a numerically exactly solvable model Helium atom interacting with a laser field that is populating an autoionizing state. The exact single-particle density of the population in the autoionizing state corresponds to that of the energetically lowest quasi-stationary state in the exact KS potential. We describe how this exact potential controls the decay by a barrier whose height and width allows for the density to tunnel out and decay with the same rate as in the ab initio time-dependent Schroedinger calculation. However, devising a useful exchange-correlation potential that is capable of governing such a scenario in general and in more complex systems is hopeless. As an improvement over TDDFT, time-dependent reduced density matrix functional theory has been proposed. We are able to obtain for the above described autoionization process the exact time-dependent natural orbitals (i.e., the eigenfunctions of the exact, time-dependent one-body reduced density matrix) and study the potentials that appear in the equations of motion for the natural orbitals and the structure of the two-body density matrix expanded in them.

Nuclear quadrupole moment of the 99Tc ground state

International Nuclear Information System (INIS)

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

2008-01-01

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

Measurement of the ground-state hyperfine splitting of antihydrogen

CERN Document Server

Juhász, B; Federmann, S

2011-01-01

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, consisting of a 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 ~10−7. The first preliminary measurements of the hyperfine transitions will start in 2011.

Electron scattering from the ground state of mercury

International Nuclear Information System (INIS)

Fursa, D.; Bray, I.

2000-01-01

Full text: Close-coupling calculations have been performed for electron scattering from the ground state of mercury. We have used non-relativistic convergent close-coupling computer code with only minor modifications in order to account for the most prominent relativistic effects. These are the relativistic shift effect and singlet-triplet mixing. Very good agreement with measurements of differential cross sections for elastic scattering and excitation of 6s6p 1 P state at all energies is obtained. It is well recognised that a consistent approach to electron scattering from heavy atoms (like mercury, with nuclear charge Z=80) must be based on a fully relativistic Dirac equations based technique. While development of such technique is under progress in our group, the complexity of the problem ensures that results will not be available in the near future. On other hand, there is considerable interest in reliable theoretical results for electron scattering from heavy atoms from both applications and the need to interpret existing experimental data. This is particularly the case for mercury, which is the major component in fluorescent lighting devices and has been the subject of intense experimental study since nineteen thirties. Similarly to our approach for alkaline-earth atoms we use a model of two valence electrons above an inert Hartree-Fock core to describe the mercury atom. Note that this model does not account for any core excited states which are present in the mercury discrete spectrum. The major effect of missing core-excited states is substantial underestimation of the static dipole polarizability of the mercury ground state (34 a.u.) and consequent underestimation of the forward scattering elastic cross sections. We correct for this by adding in the scattering calculations a phenomenological polarization potential. In order to obtain correct ground state ionization energy for mercury one has to account for the relativistic shift effect. We model this

On the density of states of disordered epitaxial graphene

International Nuclear Information System (INIS)

Davydov, S. Yu.

2015-01-01

The study is concerned with two types of disordered epitaxial graphene: (i) graphene with randomly located carbon vacancies and (ii) structurally amorphous graphene. The former type is considered in the coherent potential approximation, and for the latter type, a model of the density of states is proposed. The effects of two types of substrates, specifically, metal and semiconductor substrates are taken into account. The specific features of the density of states of epitaxial graphene at the Dirac point and the edges of the continuous spectrum are analyzed. It is shown that vacancies in epitaxial graphene formed on the metal substrate bring about logarithmic nulling of the density of states of graphene at the Dirac point and the edges of the continuous spectrum. If the Dirac point corresponds to the middle of the band gap of the semiconductor substrate, the linear trend of the density of states to zero in the vicinity of the Dirac point in defect-free graphene transforms into a logarithmic decrease in the presence of vacancies. In both cases, the graphene-substrate interaction is assumed to be weak (quasi-free graphene). In the study of amorphous epitaxial graphene, a simple model of free amorphous graphene is proposed as the initial model, in which account is taken of the nonzero density of states at the Dirac point, and then the interaction of the graphene sheet with the substrate is taken into consideration. It is shown that, near the Dirac point, the quadratic behavior of the density of states of free amorphous graphene transforms into a linear dependence for amorphous epitaxial graphene. In the study, the density of states of free graphene corresponds to the low-energy approximation of the electron spectrum

Time dependent density matrix theory and effective interaction

Energy Technology Data Exchange (ETDEWEB)

Tohyama, Mitsuru [Kyorin Univ., Mitaka, Tokyo (Japan). School of Medicine

1998-07-01

A correlated ground state of {sup 16}O and an E2 giant resonance built on it are calculated using an extended version of the time-dependent Hartree-Fock theory called the time-dependent density-matrix theory (TDDM). The Skyrme force is used in the calculation of both a mean field and two-body correlations. It is found that TDDM gives reasonable ground-state correlations and a large spreading width of the E2 giant resonance when single-particle states in the continuum are treated appropriately. (author)

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

Science.gov (United States)

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

2013-09-26

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

Quantum ground state and single-phonon control of a mechanical resonator.

Science.gov (United States)

O'Connell, A D; Hofheinz, M; Ansmann, M; Bialczak, Radoslaw C; Lenander, M; Lucero, Erik; Neeley, M; Sank, D; Wang, H; Weides, M; Wenner, J; Martinis, John M; Cleland, A N

2010-04-01

Quantum mechanics provides a highly accurate description of a wide variety of physical systems. However, a demonstration that quantum mechanics applies equally to macroscopic mechanical systems has been a long-standing challenge, hindered by the difficulty of cooling a mechanical mode to its quantum ground state. The temperatures required are typically far below those attainable with standard cryogenic methods, so significant effort has been devoted to developing alternative cooling techniques. Once in the ground state, quantum-limited measurements must then be demonstrated. Here, using conventional cryogenic refrigeration, we show that we can cool a mechanical mode to its quantum ground state by using a microwave-frequency mechanical oscillator-a 'quantum drum'-coupled to a quantum bit, which is used to measure the quantum state of the resonator. We further show that we can controllably create single quantum excitations (phonons) in the resonator, thus taking the first steps to complete quantum control of a mechanical system.

A Ground State Tri-pí-Methane Rearrangement

Czech Academy of Sciences Publication Activity Database

Zimmerman, H. E.; Církva, Vladimír; Jiang, L.

2000-01-01

Roč. 41, č. 49 (2000), s. 9585-9587 ISSN 0040-4039 Institutional research plan: CEZ:AV0Z4072921 Keywords : tri-pi-methane * ground state Subject RIV: CC - Organic Chemistry Impact factor: 2.558, year: 2000

Many electron variational ground state of the two dimensional Anderson lattice

International Nuclear Information System (INIS)

Zhou, Y.; Bowen, S.P.; Mancini, J.D.

1991-02-01

A variational upper bound of the ground state energy of two dimensional finite Anderson lattices is determined as a function of lattice size (up to 16 x 16). Two different sets of many-electron basis vectors are used to determine the ground state for all values of the coulomb integral U. This variational scheme has been successfully tested for one dimensional models and should give good estimates in two dimensions

Benthic status of near-shore fishing grounds in the central Philippines and associated seahorse densities.

Science.gov (United States)

Marcus, J E; Samoilys, M A; Meeuwig, J J; Villongco, Z A D; Vincent, A C J

2007-09-01

Benthic status of 28 near-shore, artisanal, coral reef fishing grounds in the central Philippines was assessed (2000-2002) together with surveys of the seahorse, Hippocampus comes. Our measures of benthic quality and seahorse densities reveal some of the most degraded coral reefs in the world. Abiotic structure dominated the fishing grounds: 69% of the benthos comprised rubble (32%), sand/silt (28%) and dead coral (9%). Predominant biotic structure included live coral (12%) and Sargassum (11%). Rubble cover increased with increasing distance from municipal enforcement centers and coincided with substantial blast fishing in this region of the Philippines. Over 2 years, we measured a significant decrease in benthic 'heterogeneity' and a 16% increase in rubble cover. Poor benthic quality was concomitant with extremely low seahorse densities (524 fish per km(2)). Spatial management, such as marine reserves, may help to minimize habitat damage and to rebuild depleted populations of seahorses and other reef fauna.

Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.

Science.gov (United States)

Li, Zhendong; Liu, Wenjian

2016-06-14

Compared with closed-shell systems, open-shell systems place three additional challenges to time-dependent density functional theory (TD-DFT) for electronically excited states: (a) the spin-contamination problem is a serious issue; (b) the exchange-correlation (XC) kernel may be numerically instable; and (c) the single-determinant description of open-shell ground states readily becomes energetically instable. Confined to flip-up single excitations, the spin-contamination problem can largely be avoided by using the spin-flip TD-DFT (SF-TD-DFT) formalism, provided that a noncollinear XC kernel is employed. As for the numerical instabilities associated with such a kernel, only an ad hoc scheme has been proposed so far, viz., the ALDA0 kernel, which amounts to setting the divergent components (arising from density gradients and kinetic energy density) simply to zero. The ground-state instability problem can effectively be avoided by introducing the Tamm-Dancoff approximation (TDA) to TD-DFT. Therefore, on a general basis, the SF-TDA/ALDA0 Ansatz is so far the only promising means within the TD-DFT framework for flip-up single excitations of open-shell systems. To assess systematically the performance of SF-TDA/ALDA0, in total 61 low-lying quartet excited states of the benchmark set of 11 small radicals [J. Chem. Theory Comput. 2016, 12, 238] are investigated with various XC functionals. Taking the MRCISD+Q (multireference configuration interaction with singles and doubles plus the Davidson correction) results as benchmark, it is found that the mean absolute errors of SF-TDA/ALDA0 with the SAOP (statistical averaging of model orbital potentials), global hybrid, and range-separated hybrid functionals are in the range of 0.2-0.4 eV. This is in line not only with the typical accuracy of TD-DFT for singlet and triplet excited states of closed-shell systems but also with the gross accuracy of spin-adapted TD-DFT for spin-conserving excited states of open-shell systems.

Ground-state properties of a supersymmetric fermion chain

International Nuclear Information System (INIS)

Fendley, Paul; Hagendorf, Christian

2011-01-01

We analyze the ground state of a strongly interacting fermion chain with a supersymmetry. We conjecture a number of exact results, such as a hidden duality between weak and strong couplings. By exploiting a scale-free property of the perturbative expansions, we find exact expressions for the order parameters, yielding the critical exponents. We show that the ground state of this fermion chain and another model in the same universality class, the XYZ chain along a line of couplings, are both written in terms of the same polynomials. We demonstrate this explicitly for up to N = 24 sites and provide consistency checks for large N. These polynomials satisfy a recursion relation related to the Painlevé VI differential equation and, using a scale-free property of these polynomials, we derive a simple and exact formula for their N→∞ limit

Shape transition of state density for bosonic systems

Indian Academy of Sciences (India)

... while the shape of the state density for EGOE(2) with m ≫ 2, is close to Gaussian. The change in shape of the state density, from semicircle to Gaussian for EGOE(k), as m increases from k to m ≫ k for fermions, has been explained mathematically by Mon and French [4] and also by Benet. Pramana – J. Phys., Vol. 81, No.

Non-degenerated Ground States and Low-degenerated Excited States in the Antiferromagnetic Ising Model on Triangulations

Science.gov (United States)

Jiménez, Andrea

2014-02-01

We study the unexpected asymptotic behavior of the degeneracy of the first few energy levels in the antiferromagnetic Ising model on triangulations of closed Riemann surfaces. There are strong mathematical and physical reasons to expect that the number of ground states (i.e., degeneracy) of the antiferromagnetic Ising model on the triangulations of a fixed closed Riemann surface is exponential in the number of vertices. In the set of plane triangulations, the degeneracy equals the number of perfect matchings of the geometric duals, and thus it is exponential by a recent result of Chudnovsky and Seymour. From the physics point of view, antiferromagnetic triangulations are geometrically frustrated systems, and in such systems exponential degeneracy is predicted. We present results that contradict these predictions. We prove that for each closed Riemann surface S of positive genus, there are sequences of triangulations of S with exactly one ground state. One possible explanation of this phenomenon is that exponential degeneracy would be found in the excited states with energy close to the ground state energy. However, as our second result, we show the existence of a sequence of triangulations of a closed Riemann surface of genus 10 with exactly one ground state such that the degeneracy of each of the 1st, 2nd, 3rd and 4th excited energy levels belongs to O( n), O( n 2), O( n 3) and O( n 4), respectively.

Correlation induced paramagnetic ground state in FeAl

Czech Academy of Sciences Publication Activity Database

Mohn, P.; Persson, C.; Blaha, P.; Schwarz, K.; Novák, Pavel; Eschrig, H.

2001-01-01

Roč. 87, č. 19 (2001), s. 196401-1-196401-4 ISSN 0031-9007 Institutional research plan: CEZ:AV0Z1010914 Keywords : FeAl * paramagnetic ground state Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 6.668, year: 2001

Occurrence and implications of methyl tert-butyl ether and gasoline hydrocarbons in ground water and source water in the United States and in drinking water in 12 Northeast and Mid-Atlantic States, 1993-2002

Science.gov (United States)

Moran, Michael J.; Zogorski, John S.; Squillace, Paul J.

2004-01-01

The occurrence and implications of methyl tert-butyl ether (MTBE) and gasoline hydrocarbons were examined in three surveys of water quality conducted by the U.S. Geological Survey?one national-scale survey of ground water, one national-scale survey of source water from ground water, and one regional-scale survey of drinking water from ground water. The overall detection frequency of MTBE in all three surveys was similar to the detection frequencies of some other volatile organic compounds (VOCs) that have much longer production and use histories in the United States. The detection frequency of MTBE was higher in drinking water and lower in source water and ground water. However, when the data for ground water and source water were limited to the same geographic extent as drinking-water data, the detection frequencies of MTBE were comparable to the detection frequency of MTBE in drinking water. In all three surveys, the detection frequency of any gasoline hydrocarbon was less than the detection frequency of MTBE. No concentration of MTBE in source water exceeded the lower limit of U.S. Environmental Protection Agency's Drinking-Water Advisory of 20 ?g/L (micrograms per liter). One concentration of MTBE in ground water exceeded 20 ?g/L, and 0.9 percent of drinking-water samples exceeded 20 ?g/L. The overall detection frequency of MTBE relative to other widely used VOCs indicates that MTBE is an important concern with respect to ground-water management. The probability of detecting MTBE was strongly associated with population density, use of MTBE in gasoline, and recharge, and weakly associated with density of leaking underground storage tanks, soil permeability, and aquifer consolidation. Only concentrations of MTBE above 0.5 ?g/L were associated with dissolved oxygen. Ground water underlying areas with high population density, ground water underlying areas where MTBE is used as a gasoline oxygenate, and ground water underlying areas with high recharge has a greater

Ground-state properties of rare-earth metals: an evaluation of density-functional theory

International Nuclear Information System (INIS)

Söderlind, Per; Turchi, P E A; Landa, A; Lordi, V

2014-01-01

The rare-earth metals have important technological applications due to their magnetic properties, but are scarce and expensive. Development of high-performance magnetic materials with less rare-earth content is desired, but theoretical modeling is hampered by complexities of the rare earths electronic structure. The existence of correlated (atomic-like) 4f electrons in the vicinity of the valence band makes any first-principles theory challenging. Here, we apply and evaluate the efficacy of density-functional theory for the series of lanthanides (rare earths), investigating the influence of the electron exchange and correlation functional, spin-orbit interaction, and orbital polarization. As a reference, the results are compared with those of the so-called ‘standard model’ of the lanthanides in which electrons are constrained to occupy 4f core states with no hybridization with the valence electrons. Some comparisons are also made with models designed for strong electron correlations. Our results suggest that spin–orbit coupling and orbital polarization are important, particularly for the magnitude of the magnetic moments, and that calculated equilibrium volumes, bulk moduli, and magnetic moments show correct trends overall. However, the precision of the calculated properties is not at the level of that found for simpler metals in the Periodic Table of Elements, and the electronic structures do not accurately reproduce x-ray photoemission spectra. (paper)

Construction of ground-state preserving sparse lattice models for predictive materials simulations

Science.gov (United States)

Huang, Wenxuan; Urban, Alexander; Rong, Ziqin; Ding, Zhiwei; Luo, Chuan; Ceder, Gerbrand

2017-08-01

First-principles based cluster expansion models are the dominant approach in ab initio thermodynamics of crystalline mixtures enabling the prediction of phase diagrams and novel ground states. However, despite recent advances, the construction of accurate models still requires a careful and time-consuming manual parameter tuning process for ground-state preservation, since this property is not guaranteed by default. In this paper, we present a systematic and mathematically sound method to obtain cluster expansion models that are guaranteed to preserve the ground states of their reference data. The method builds on the recently introduced compressive sensing paradigm for cluster expansion and employs quadratic programming to impose constraints on the model parameters. The robustness of our methodology is illustrated for two lithium transition metal oxides with relevance for Li-ion battery cathodes, i.e., Li2xFe2(1-x)O2 and Li2xTi2(1-x)O2, for which the construction of cluster expansion models with compressive sensing alone has proven to be challenging. We demonstrate that our method not only guarantees ground-state preservation on the set of reference structures used for the model construction, but also show that out-of-sample ground-state preservation up to relatively large supercell size is achievable through a rapidly converging iterative refinement. This method provides a general tool for building robust, compressed and constrained physical models with predictive power.

Unified model of nuclear mass and level density formulas

International Nuclear Information System (INIS)

Nakamura, Hisashi

2001-01-01

The objective of present work is to obtain a unified description of nuclear shell, pairing and deformation effects for both ground state masses and level densities, and to find a new set of parameter systematics for both the mass and the level density formulas on the basis of a model for new single-particle state densities. In this model, an analytical expression is adopted for the anisotropic harmonic oscillator spectra, but the shell-pairing correlation are introduced in a new way. (author)

Ground track density considerations on the resolvability of gravity field harmonics in a repeat orbit

Czech Academy of Sciences Publication Activity Database

Klokočník, Jaroslav; Wagner, C. A.; Kostelecký, J.; Bezděk, Aleš

2015-01-01

Roč. 56, č. 6 (2015), 1146-1160 ISSN 0273-1177 R&D Projects: GA ČR GA13-36843S Institutional support: RVO:67985815 Keywords : gravity field of the Earth * resonant/repeat orbit missions * ground track density Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 1.409, year: 2015

Stable π-Extended p -Quinodimethanes: Synthesis and Tunable Ground States

KAUST Repository

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 states of the massless Derezinski-Gerard model

International Nuclear Information System (INIS)

Ohkubo, Atsushi

2009-01-01

We consider the massless Derezinski-Gerard model introduced by Derezinski and Gerard in 1999. We give a sufficient condition for the existence of a ground state of the massless Derezinski-Gerard model without the assumption that the Hamiltonian of particles has compact resolvent.

Ground State Structure of a Coupled 2-Fermion System in Supersymmetric Quantum Mechanics

Science.gov (United States)

Finster, Felix

1997-05-01

We prove the uniqueness of the ground state for a supersymmetric quantum mechanical system of two fermions and two bosons, which is closely related to theN=1 WZ-model. The proof is constructive and gives detailed information on what the ground state looks like

The electronic density of states of disordered compounds

International Nuclear Information System (INIS)

Geertsma, W.; Dijkstra, J.

1984-11-01

Recently, the electronic properties of liquid alkali (Li, Na, K, Rb, Cs)-group IV (Si, Ge, Sn, Pb) alloys have been discussed by the present authors using a tight-binding model. Only anion orbitals (= group IV) are taken into account. Disorder is described by a pseudo lattice, which takes into account local coordination in one of the sublattices (cation or anion) only. In the first part of this paper it is shown that this approximation is consistent with the usual valence rules used by structural chemists for crystalline structures. In the second part of the paper the solutions for the density of states of the tight-binding Hamiltonian are studied for a number of pseudolattices. The infinite set of Green function equations is solved by using the effective transfer method, which replaces the famous Block condition. It is shown that such a model can explain the formation of bandgaps in disordered systems. By choosing the proper smallest cluster(s) of transfer loops to model the real structure by a pseudolattice, a density of states is obtained which represents properly that of the corresponding crystalline structure. Structures reminiscent to those caused by van Hove singularities already appear in the electronic density of states when relatively small cluster(s) of transfer loops are used. The approach outlined in this paper is capable of describing the electronic density of states due to various degrees of local order in a sublattice. Some of the peculiarities occurring in the solution of the density of states of certain pseudolattices, such as poles outside the band, are discussed in an appendix. (author)

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.

Density of states in Mo-Ru amorphous alloys

International Nuclear Information System (INIS)

Miyakawa, W.

1985-01-01

The density of states is calculated for several compositions of amorphous Mo 1-x Ru x . In order to simulate amorphous clusters, the structures (atomic positions) utilized in the calculations were built from a small dense randomly packed unit of hard spheres with periodic boundary conditions. The density of states is calculated from a tight-binding Hamiltonian with hopping integrals parametrized in terms of the ddσ, ddΠ and ddδ molecular integrals. The results for pure Mo and pure Ru, compared in the canonical band aproximation, agree well with the literature. For binary alloys, the comparison of the calculated density of states with the rigid band aproximation results indicates that a more complex approach than the rigid band model must be used, even when the two atoms have similar bands, with band centers at nearly the same energy. The results also indicate that there is no relation between the peak in the superconducting critical temperature as a function of the number of valence eletrons per atom (e/a) in the region near Mo(e/a=6) and the peak of the density of states at the Fermi level in the same region, as has been sugested by some authors. (Author) [pt

Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin.

Science.gov (United States)

Berryman, Victoria E J; Boyd, Russell J; Johnson, Erin R

2015-07-14

Predicting the correct ground-state multiplicity for iron(II) porphyrin, a high-spin quintet, remains a significant challenge for electronic-structure methods, including commonly employed density functionals. An even greater challenge for these methods is correctly predicting favorable binding of O2 to iron(II) porphyrin, due to the open-shell singlet character of the adduct. In this work, the performance of a modest set of contemporary density-functional approximations is assessed and the results interpreted using Bader delocalization indices. It is found that inclusion of greater proportions of Hartree-Fock exchange, in hybrid or range-separated hybrid functionals, has opposing effects; it improves the ability of the functional to identify the ground state but is detrimental to predicting favorable dioxygen binding. Because of the uncomplementary nature of these properties, accurate prediction of both the relative spin-state energies and the O2 binding enthalpy eludes conventional density-functional approximations.

Gravity dual of spin and charge density waves

Science.gov (United States)

Jokela, Niko; Järvinen, Matti; Lippert, Matthew

2014-12-01

At high enough charge density, the homogeneous state of the D3-D7' model is unstable to fluctuations at nonzero momentum. We investigate the end point of this instability, finding a spatially modulated ground state, which is a charge and spin density wave. We analyze the phase structure of the model as a function of chemical potential and magnetic field and find the phase transition from the homogeneous state to be first order, with a second-order critical point at zero magnetic field.

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 the entanglement is measured using global rotations of the internal states of both atoms....

Density-functional theory in one dimension for contact-interacting fermions

International Nuclear Information System (INIS)

Magyar, R.J.; Burke, K.

2004-01-01

A density-functional theory is developed for fermions in one dimension, interacting via a δ function. Such systems provide a natural testing ground for questions of principle, as the local-density approximation should be highly accurate since for this interaction type the exchange contribution to the local-density approximation is intrinsically self-interaction-free. The exact-exchange contribution to the total energy is a local functional of the density. A local-density approximation for correlation is obtained using perturbation theory and Bethe ansatz results for the one-dimensional contact-interacting uniform Fermi gas. The ground-state energies are calculated for two finite systems, the analogs of helium and of Hooke's atom. The local-density approximation is shown to be excellent as expected

Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd2@C78]- and [Gd2@C80]-

Science.gov (United States)

Mansikkamäki, Akseli; Popov, Alexey A.; Deng, Qingming; Iwahara, Naoya; Chibotaru, Liviu F.

2017-09-01

The magnetic properties and electronic structure of the ground and excited states of two recently characterized endohedral metallo-fullerenes, [Gd2@C78]- (1) and [Gd2@C80]- (2), have been studied by theoretical methods. The systems can be considered as [Gd2]5+ dimers encapsulated in a fullerene cage with the fifteen unpaired electrons ferromagnetically coupled into an S = 15/2 high-spin configuration in the ground state. The microscopic mechanisms governing the Gd-Gd interactions leading to the ferromagnetic ground state are examined by a combination of density functional and ab initio calculations and the full energy spectrum of the ground and lowest excited states is constructed by means of ab initio model Hamiltonians. The ground state is characterized by strong electron delocalization bordering on a σ type one-electron covalent bond and minor zero-field splitting (ZFS) that is successfully described as a second order spin-orbit coupling effect. We have shown that the observed ferromagnetic interaction originates from Hund's rule coupling and not from the conventional double exchange mechanism. The calculated ZFS parameters of 1 and 2 in their optimized geometries are in qualitative agreement with experimental EPR results. The higher excited states display less electron delocalization, but at the same time they possess unquenched first-order angular momentum. This leads to strong spin-orbit coupling and highly anisotropic energy spectrum. The analysis of the excited states presented here constitutes the first detailed study of the effects of spin-dependent delocalization in the presence of first order orbital angular momentum and the obtained results can be applied to other mixed valence lanthanide systems.

A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)n=2-6 clusters

Science.gov (United States)

Luque-Ceballos, Jonathan C.; Posada-Borbón, Alvaro; Herrera-Urbina, Ronaldo; Aceves, R.; Juárez-Sánchez, J. Octavio; Posada-Amarillas, Alvaro

2018-03-01

Spectroscopic properties of gas-phase copper sulfide clusters (CuS)n (n = 2-6) are calculated using Density Functional Theory (DFT) and time-dependent (TD) DFT approaches. The energy landscape of the potential energy surface is explored through a basin-hopping DFT methodology. Ground-state and low-lying isomer structures are obtained. The global search was performed at the B3PW91/SDD level of theory. Normal modes are calculated to validate the existence of optimal cluster structures. Energetic properties are obtained for the ground-state and isomer clusters and their relative energies are evaluated for probing isomerization. This is a few tenths of an eV, except for (CuS)2 cluster, which presents energy differences of ∼1 eV. Notable differences in the infrared spectra exist between the ground-state and first isomer structures, even for the (CuS)5 cluster, which has in both configurations a core copper pyramid. TDDFT provides the simulated absorption spectrum, presenting a theoretical description of optical absorption bands in terms of electronic excitations in the UV and visible regions. Results exhibit a significant dependence of the calculated UV/vis spectra on clusters size and shape regarding the ground state structures. Optical absorption is strong in the UV region, and weak or forbidden in the visible region of the spectrum.

Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search

Science.gov (United States)

Liang, Wenkel; Isborn, Christine M.; Li, Xiaosong

2009-11-01

The calculation of doubly excited states is one of the major problems plaguing the modern day excited state workhorse methodology of linear response time dependent Hartree-Fock (TDHF) and density function theory (TDDFT). We have previously shown that the use of a resonantly tuned field within real-time TDHF and TDDFT is able to simultaneously excite both the α and β electrons to achieve the two-electron excited states of minimal basis H2 and HeH+ [C. M. Isborn and X. Li, J. Chem. Phys. 129, 204107 (2008)]. We now extend this method to many electron systems with the use of our Car-Parrinello density matrix search (CP-DMS) with a first-principles fictitious mass method for wave function optimization [X. Li, C. L. Moss, W. Liang, and Y. Feng, J. Chem. Phys. 130, 234115 (2009)]. Real-time TDHF/TDDFT is used during the application of the laser field perturbation, driving the electron density toward the doubly excited state. The CP-DMS method then converges the density to the nearest stationary state. We present these stationary state doubly excited state energies and properties at the HF and DFT levels for H2, HeH+, lithium hydride, ethylene, and butadiene.

Ground State Energy of the Modified Nambu-Goto String

Science.gov (United States)

Hadasz, Leszek

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.

Ground state energy of the modified Nambu-Goto string

OpenAIRE

Hadasz, Leszek

1997-01-01

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.

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....

Unambiguous assignment of the ground state of a nearly degenerate cluster

International Nuclear Information System (INIS)

Gutsev, G. L.; Khanna, S. N.; Jena, P.

2000-01-01

A synergistic approach that combines first-principles theory and electron photodetachment experiment is shown to be able to uniquely identify the ground state of a nearly degenerate cluster in the gas phase. Additionally, this approach can complement the Stern-Gerlach technique in determining the magnetic moment of small clusters unambiguously. The method, applied to a Fe 3 cluster, reveals its ground state to have a magnetic moment of 10μ B --in contrast with earlier predictions. (c) 2000 The American Physical Society

Rayleigh approximation to ground state of the Bose and Coulomb glasses

Science.gov (United States)

Ryan, S. D.; Mityushev, V.; Vinokur, V. M.; Berlyand, L.

2015-01-01

Glasses are rigid systems in which competing interactions prevent simultaneous minimization of local energies. This leads to frustration and highly degenerate ground states the nature and properties of which are still far from being thoroughly understood. We report an analytical approach based on the method of functional equations that allows us to construct the Rayleigh approximation to the ground state of a two-dimensional (2D) random Coulomb system with logarithmic interactions. We realize a model for 2D Coulomb glass as a cylindrical type II superconductor containing randomly located columnar defects (CD) which trap superconducting vortices induced by applied magnetic field. Our findings break ground for analytical studies of glassy systems, marking an important step towards understanding their properties. PMID:25592417

Zethrenes, Extended p -Quinodimethanes, and Periacenes with a Singlet Biradical Ground State

KAUST Repository

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

Modeling of the stress-strain state of the ground mass contaminated with peracetic acid

Directory of Open Access Journals (Sweden)

Levenko Anna

2017-01-01

Full Text Available None of the methods described previously provides a solution to the problem that deals with the SSS evaluation of the ground mass which is under the influence of chemically active substances and, in particular, under the influence of peracetic acid. The stress-strain state of the ground mass contaminated with peracetic acid was estimated. Stresses occurring in the ground mass in the natural state were determined after the entry of acid into it and after the chemical fixation of it with sodium silicate. All the parameters of the stress-strain state of the ground mass were obtained under a number of physical and mechanical conditions. It was determined that following the work on the silicatization of the ground mass contaminated with peracetic acid the quantity of strain decreased by 26.11 to 48.9%. The comparison of the results of stress calculations indicates the stress reduction in the ground mass in 1.8 – 2.6 times after its fixing.

Ground state structure of a coupled 2-fermion system in supersymmetric quantum mechanics

International Nuclear Information System (INIS)

Finster, F.

1997-01-01

We prove the uniqueness of the ground state for a supersymmetric quantum mechanical system of two fermions and two bosons, which is closely related to the N=1 WZ-model. The proof is constructive and gives detailed information on what the ground state looks like. copyright 1997 Academic Press, Inc

A simple parameter-free wavefunction for the ground state of two-electron atoms

International Nuclear Information System (INIS)

Ancarani, L U; Rodriguez, K V; Gasaneo, G

2007-01-01

We propose a simple and pedagogical wavefunction for the ground state of two-electron atoms which (i) is parameter free (ii) satisfies all two-particle cusp conditions (iii) yields reasonable ground-state energies, including the prediction of a bound state for H - . The mean energy, and other mean physical quantities, is evaluated analytically. The simplicity of the result can be useful as an easy-to-use wavefunction when testing collision models

Trapping cold ground state argon atoms for sympathetic cooling of molecules

OpenAIRE

Edmunds, P. D.; Barker, P. F.

2014-01-01

We trap cold, ground-state, argon atoms in a deep optical dipole trap produced by a build-up 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 co-trapped metastable argon atoms using a new type of parametric loss spectroscopy. Using this technique we als...

State densities and spectrum fluctuations: Information propagation in complex nuclei

International Nuclear Information System (INIS)

French, J.B.; Kota, V.K.B.

1988-01-01

At excitation energies in nuclei where the state density is unambiguously defined there is a sharp separation between the smoothed spectrum (which defines the density) and fluctuations about it which have recently been studied with a view to understanding some aspects of quantum chaos. We briefly review these two complementary subjects, paying special attention to: the role of the effective interaction in determining the density; the calculation of interacting-particle state and level densities, and of expectation values of interesting operators; the information about the effective nucleon-nucleon interaction which is carried both by the density and the fluctuations. 28 refs., 1 fig

On the v-representability of ensemble densities of electron systems

Science.gov (United States)

Gonis, A.; Däne, M.

2018-05-01

Analogously to the case at zero temperature, where the density of the ground state of an interacting many-particle system determines uniquely (within an arbitrary additive constant) the external potential acting on the system, the thermal average of the density over an ensemble defined by the Boltzmann distribution at the minimum of the thermodynamic potential, or the free energy, determines the external potential uniquely (and not just modulo a constant) acting on a system described by this thermodynamic potential or free energy. The paper describes a formal procedure that generates the domain of a constrained search over general ensembles (at zero or elevated temperatures) that lead to a given density, including as a special case a density thermally averaged at a given temperature, and in the case of a v-representable density determines the external potential leading to the ensemble density. As an immediate consequence of the general formalism, the concept of v-representability is extended beyond the hitherto discussed case of ground state densities to encompass excited states as well. Specific application to thermally averaged densities solves the v-representability problem in connection with the Mermin functional in a manner analogous to that in which this problem was recently settled with respect to the Hohenberg and Kohn functional. The main formalism is illustrated with numerical results for ensembles of one-dimensional, non-interacting systems of particles under a harmonic potential.

Gaussian density matrices: Quantum analogs of classical states

International Nuclear Information System (INIS)

Mann, A.; Revzen, M.

1993-01-01

We study quantum analogs of clasical situations, i.e. quantum states possessing some specific classical attribute(s). These states seem quite generally, to have the form of gaussian density matrices. Such states can always be parametrized as thermal squeezed states (TSS). We consider the following specific cases: (a) Two beams that are built from initial beams which passed through a beam splitter cannot, classically, be distinguished from (appropriately prepared) two independent beams that did not go through a splitter. The only quantum states possessing this classical attribute are TSS. (b) The classical Cramer's theorem was shown to have a quantum version (Hegerfeldt). Again, the states here are Gaussian density matrices. (c) The special case in the study of the quantum version of Cramer's theorem, viz. when the state obtained after partial tracing is a pure state, leads to the conclusion that all states involved are zero temperature limit TSS. The classical analog here are gaussians of zero width, i.e. all distributions are δ functions in phase space. (orig.)

Guidelines for ground motion definition for the eastern United States

International Nuclear Information System (INIS)

Gwaltney, R.C.; Aramayo, G.A.; Williams, R.T.

1985-06-01

Guidelines for the determination of earthquake ground motion definition for the eastern United States are established here. Both far-field and near-field guidelines are given. The guidelines were based on an extensive review of the current procedures for specifying ground motion in the United States. Both empirical and theoretical procedures were used in establishing the guidelines because of the low seismicity in the eastern United States. Only a few large- to great-sized earthquakes (M/sub s/ > 7.5) have occurred in this region, no evidence of tectonic surface ruptures related to historic or Holocene earthquakes has been found, and no currently active plate boundaries of any kind are known in this region. Very little instrumented data have been gathered in the East. Theoretical procedures are proposed so that in regions of almost no data, a reasonable level of seismic ground motion activity can be assumed. The guidelines are to be used to develop the safe shutdown earthquake (SSE). A new procedure for establishing the operating basis earthquake (OBE) is proposed, in particular for the eastern United States. The OBE would be developed using a probabilistic assessment of the geological conditions and the recurrence of seismic events at a site. These guidelines should be useful in development of seismic design requirements for future reactors. 17 refs., figs., tabs

Correlations of zero-entropy critical states in the XXZ model: integrability and Luttinger theory far from the ground state

Directory of Open Access Journals (Sweden)

R. Vlijm, I. S. Eliëns, J. -S. Caux

2016-10-01

Full Text Available Pumping a finite energy density into a quantum system typically leads to `melted' states characterized by exponentially-decaying correlations, as is the case for finite-temperature equilibrium situations. An important exception to this rule are states which, while being at high energy, maintain a low entropy. Such states can interestingly still display features of quantum criticality, especially in one dimension. Here, we consider high-energy states in anisotropic Heisenberg quantum spin chains obtained by splitting the ground state's magnon Fermi sea into separate pieces. Using methods based on integrability, we provide a detailed study of static and dynamical spin-spin correlations. These carry distinctive signatures of the Fermi sea splittings, which would be observable in eventual experimental realizations. Going further, we employ a multi-component Tomonaga-Luttinger model in order to predict the asymptotics of static correlations. For this effective field theory, we fix all universal exponents from energetics, and all non-universal correlation prefactors using finite-size scaling of matrix elements. The correlations obtained directly from integrability and those emerging from the Luttinger field theory description are shown to be in extremely good correspondence, as expected, for the large distance asymptotics, but surprisingly also for the short distance behavior. Finally, we discuss the description of dynamical correlations from a mobile impurity model, and clarify the relation of the effective field theory parameters to the Bethe Ansatz solution.

Statistical density of nuclear excited states

Directory of Open Access Journals (Sweden)

V. M. Kolomietz

2015-10-01

Full Text Available A semi-classical approximation is applied to the calculations of single-particle and statistical level densities in excited nuclei. Landau's conception of quasi-particles with the nucleon effective mass m* < m is used. The approach provides the correct description of the continuum contribution to the level density for realistic finite-depth potentials. It is shown that the continuum states does not affect significantly the thermodynamic calculations for sufficiently small temperatures T ≤ 1 MeV but reduce strongly the results for the excitation energy at high temperatures. By use of standard Woods - Saxon potential and nucleon effective mass m* = 0.7m the A-dependency of the statistical level density parameter K was evaluated in a good qualitative agreement with experimental data.

Construction and study of exact ground states for a class of quantum antiferromagnets

International Nuclear Information System (INIS)

Fannes, M.

1989-01-01

Techniques of quantum probability are used to construct the exact ground states for a class of quantum spin systems in one dimension. This class in particular contains the antiferromagnetic models introduced by various authors under the name of VBS-models. The construction permits a detailed study of these ground states. (A.C.A.S.) [pt

Analysis of the altitudinal structure of Storm-enhanced density using Total Electron Content data of space-borne and ground-based GPS receivers

Directory of Open Access Journals (Sweden)

Yukari Goi

2013-11-01

Full Text Available The altitudinal structure of Storm-enhanced density (SED was studied using the Total Electron Content (TEC data of the GPS receiver on the Gravity Recovery and Climate Experiment (GRACE satellite and the ground-based GPS receivers. The GRACETEC-data are derived from the GPS receiver on the GRACE satellite. A SED is a high-electron density phenomenon that extends from the Equatorial Ionization Anomaly (EIA toward the north-west in the northern hemisphere during geomagnetic disturbed time. TwoSEDs were observed as TEC variations in the GRACE-TEC data and in the ground-GPS TEC data. The ground-GPS TEC data is the TEC data between the ground GPS receiver and the GPS satellites. The SED observed in the GRACE-TEC data appeared at higher latitudes than that in the ground-GPS TEC data. We concluded detected that the altitudinal structure of the SED would be different between at lower than at higher latitudes due to the effects of the eastward E×B drift.

Ground state properties of the bond alternating spin-1/2 anisotropic Heisenberg chain

Directory of Open Access Journals (Sweden)

S. Paul

2017-06-01

Full Text Available Ground state properties, dispersion relations and scaling behaviour of spin gap of a bond alternating spin-1/2 anisotropic Heisenberg chain have been studied where the exchange interactions on alternate bonds are ferromagnetic (FM and antiferromagnetic (AFM in two separate cases. The resulting models separately represent nearest neighbour (NN AFM-AFM and AFM-FM bond alternating chains. Ground state energy has been estimated analytically by using both bond operator and Jordan-Wigner representations and numerically by using exact diagonalization. Dispersion relations, spin gap and several ground state orders have been obtained. Dimer order and string orders are found to coexist in the ground state. Spin gap is found to develop as soon as the non-uniformity in alternating bond strength is introduced in the AFM-AFM chain which further remains non-zero for the AFM-FM chain. This spin gap along with the string orders attribute to the Haldane phase. The Haldane phase is found to exist in most of the anisotropic region similar to the isotropic point.

Magnetic field effect on the ground-state binding energy in InGaN/GaN parabolic QWW

International Nuclear Information System (INIS)

El Ghazi, Haddou; Jorio, Anouar; Zorkani, Izeddine

2013-01-01

Within the framework of the effective mass scheme, the ground-state binding energy of hydrogenic shallow-donor impurity in wurtzite (WZ) (In,Ga)N/GaN parabolic transversal-section quantum-well wire (PQWW) subjected to magnetic field is investigated. The finite-difference method within the quasi-one-dimensional effective potential model is used. A cylindrical QWW effective radius is introduced to describe the lateral confinement strength. The results show that: (i) the binding energy is the largest for the impurity located at a point corresponding to the largest electron probability density and (ii) it increases with increasing external magnetic field

Magnetic field effect on the ground-state binding energy in InGaN/GaN parabolic QWW

Energy Technology Data Exchange (ETDEWEB)

El Ghazi, Haddou, E-mail: hadghazi@gmail.com [LPS, Faculty of sciences, Dhar EL Mehrez, B.P 1796 Atlas Fez (Morocco); Specials Mathematics, CPGE Kénitra, Chakib Arsalane Street, Kénitra (Morocco); Jorio, Anouar; Zorkani, Izeddine [LPS, Faculty of sciences, Dhar EL Mehrez, B.P 1796 Atlas Fez (Morocco)

2013-07-15

Within the framework of the effective mass scheme, the ground-state binding energy of hydrogenic shallow-donor impurity in wurtzite (WZ) (In,Ga)N/GaN parabolic transversal-section quantum-well wire (PQWW) subjected to magnetic field is investigated. The finite-difference method within the quasi-one-dimensional effective potential model is used. A cylindrical QWW effective radius is introduced to describe the lateral confinement strength. The results show that: (i) the binding energy is the largest for the impurity located at a point corresponding to the largest electron probability density and (ii) it increases with increasing external magnetic field.

Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description.

Science.gov (United States)

Guido, Ciro A; Jacquemin, Denis; Adamo, Carlo; Mennucci, Benedetta

2015-12-08

We critically analyze the performances of continuum solvation models when coupled to time-dependent density functional theory (TD-DFT) to predict solvent effects on both absorption and emission energies of chromophores in solution. Different polarization schemes of the polarizable continuum model (PCM), such as linear response (LR) and three different state specific (SS) approaches, are considered and compared. We show the necessity of introducing a SS model in cases where large electron density rearrangements are involved in the excitations, such as charge-transfer transitions in both twisted and quadrupolar compounds, and underline the very delicate interplay between the selected polarization method and the chosen exchange-correlation functional. This interplay originates in the different descriptions of the transition and ground/excited state multipolar moments by the different functionals. As a result, the choice of both the DFT functional and the solvent polarization scheme has to be consistent with the nature of the studied electronic excitation.

Method of observation of low density interface states by means of X-ray photoelectron spectroscopy under bias and passivation by cyanide ions

International Nuclear Information System (INIS)

Kobayashi, H.; Sakurai, T.; Yamashita, Y.; Kubota, T.; Maida, O.; Takahashi, M.

2006-01-01

X-ray photoelectron spectroscopy (XPS) measurements under bias can observe low density interface states for metal-oxide-semiconductor (MOS) diodes with low densities. This method can give energy distribution of interface states for ultrathin insulating layers for which electrical measurements cannot be performed due to a high density leakage current. During the XPS measurements, a bias voltage is applied to the rear semiconductor surface with respect to the ∼3 nm-thick front platinum layer connected to the ground, and the bias voltage changes the occupation of interface states. Charges accumulated in the interface states shift semiconductor core levels at the interface, and thus the analysis of the bias-induced shifts of the semiconductor core levels measured as a function of the bias voltage gives energy distribution of interface states. In the case of Si-based MOS diodes, the energy distribution and density of interface states strongly depend on the atomic density of silicon dioxide (SiO 2 ) layers and the interfacial roughness, respectively. All the observed interface state spectra possess peaked-structures, indicating that they are due to defect states. An interface state peak near the Si midgap is attributable to isolated Si dangling bonds at the interface, while those above and below the midgap to Si dangling bonds interacting weakly with Si or oxygen atoms in the SiO 2 layers. A method of the elimination of interface states and defect states in Si using cyanide solutions has been developed. The cyanide method simply involves the immersion of Si in KCN solutions. Due to the high Si-CN bond energy of ∼4.5 eV, the bonds are not ruptured at 800 deg. C and upon irradiation. The cyanide treatment results in the improvement of the electrical characteristics of MOS diodes and solar cells

Numerical simulations of oscillating soliton stars: Excited states in spherical symmetry and ground state evolutions in 3D

International Nuclear Information System (INIS)

Balakrishna, Jayashree; Bondarescu, Ruxandra; Daues, Gregory; Bondarescu, Mihai

2008-01-01

Excited state soliton stars are studied numerically for the first time. The stability of spherically symmetric S-branch excited state oscillatons under radial perturbations is investigated using a 1D code. We find that these stars are inherently unstable either migrating to the ground state or collapsing to black holes. Higher excited state configurations are observed to cascade through intermediate excited states during their migration to the ground state. This is similar to excited state boson stars [J. Balakrishna, E. Seidel, and W.-M. Suen, Phys. Rev. D 58, 104004 (1998).]. Ground state oscillatons are then studied in full 3D numerical relativity. Finding the appropriate gauge condition for the dynamic oscillatons is much more challenging than in the case of boson stars. Different slicing conditions are explored, and a customized gauge condition that approximates polar slicing in spherical symmetry is implemented. Comparisons with 1D results and convergence tests are performed. The behavior of these stars under small axisymmetric perturbations is studied and gravitational waveforms are extracted. We find that the gravitational waves damp out on a short time scale, enabling us to obtain the complete waveform. This work is a starting point for the evolution of real scalar field systems with arbitrary symmetries

Particle-hole state densities for statistical multi-step compound reactions

International Nuclear Information System (INIS)

Oblozinsky, P.

1986-01-01

An analytical relation is derived for the density of particle-hole bound states applying the equidistant-spacing approximation and the Darwin-Fowler statistical method. The Pauli exclusion principle as well as the finite depth of the potential well are taken into account. The set of densities needed for calculations of multi-step compound reactions is completed by deriving the densities of accessible final states for escape and damping. (orig.)

Induced quadrupolar singlet ground state of praseodymium in a modulated pyrochlore

Science.gov (United States)

van Duijn, J.; Kim, K. H.; Hur, N.; Ruiz-Bustos, R.; Adroja, D. T.; Bridges, F.; Daoud-Aladine, A.; Fernandez-Alonso, F.; Wen, J. J.; Kearney, V.; Huang, Q. Z.; Cheong, S.-W.; Perring, T. G.; Broholm, C.

2017-09-01

The complex structure and magnetism of Pr2 -xBixRu2O7 was investigated by neutron scattering and extended x-ray absorption fine structure. Pr has an approximate doublet ground state and the first excited state is a singlet. While the B -site (Ru) is well ordered throughout, this is not the case for the A -site (Pr/Bi). A broadened distribution for the Pr-O2 bond length at low temperature indicates the Pr environment varies from site to site even for x =0 . The environment about the Bi site is highly disordered ostensibly due to the 6 s lone pairs on Bi3 +. Correspondingly, we find that the non-Kramers doublet ground-state degeneracy, otherwise anticipated for Pr in the pyrochlore structure, is lifted so as to produce a quadrupolar singlet ground state with a spatially varying energy gap. For x =0 , below TN, the Ru sublattice orders antiferromagnetically, with propagation vector k =(0 ,0 ,0 ) as for Y2Ru2O7 . No ordering associated with the Pr sublattice is observed down to 100 mK. The low-energy magnetic response of Pr2 -xBixRu2O7 features a broad spectrum of magnetic excitations associated with inhomogeneous splitting of the Pr quasidoublet ground state. For x =0 (x =0.97 ), the spectrum is temperature dependent (independent). It appears disorder associated with Bi alloying enhances the inhomogeneous Pr crystal-field level splitting so that intersite interactions become irrelevant for x =0.97 . The structural complexity for the A -site may be reflected in the hysteretic uniform magnetization of B -site ruthenium in the Néel phase.

Exact ground-state phase diagrams for the spin-3/2 Blume-Emery-Griffiths model

Energy Technology Data Exchange (ETDEWEB)

Canko, Osman; Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey); Deviren, Bayram [Institute of Science, Erciyes University, 38039 Kayseri (Turkey)], E-mail: keskin@erciyes.edu.tr

2008-05-15

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 J<0, respectively, on the diatomic lattice and have found the conditions for the existence of uniform and intermediate or non-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.

Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case

KAUST Repository

Sini, Gjergji

2011-03-08

We have evaluated the performance of several density functional theory (DFT) functionals for the description of the ground-state electronic structure and charge transfer in donor/acceptor complexes. The tetrathiafulvalene- tetracyanoquinodimethane (TTF-TCNQ) complex has been considered as a model test case. Hybrid functionals have been chosen together with recently proposed long-range corrected functionals (ωB97X, ωB97X-D, LRC-ωPBEh, and LC-ωPBE) in order to assess the sensitivity of the results to the treatment and magnitude of exact exchange. The results show an approximately linear dependence of the ground-state charge transfer with the HOMO TTF-LUMOTCNQ energy gap, which in turn depends linearly on the percentage of exact exchange in the functional. The reliability of ground-state charge transfer values calculated in the framework of a monodeterminantal DFT approach was also examined. © 2011 American Chemical Society.

Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case

KAUST Repository

Sini, Gjergji; Sears, John S.; Brédas, Jean-Luc

2011-01-01

We have evaluated the performance of several density functional theory (DFT) functionals for the description of the ground-state electronic structure and charge transfer in donor/acceptor complexes. The tetrathiafulvalene- tetracyanoquinodimethane (TTF-TCNQ) complex has been considered as a model test case. Hybrid functionals have been chosen together with recently proposed long-range corrected functionals (ωB97X, ωB97X-D, LRC-ωPBEh, and LC-ωPBE) in order to assess the sensitivity of the results to the treatment and magnitude of exact exchange. The results show an approximately linear dependence of the ground-state charge transfer with the HOMO TTF-LUMOTCNQ energy gap, which in turn depends linearly on the percentage of exact exchange in the functional. The reliability of ground-state charge transfer values calculated in the framework of a monodeterminantal DFT approach was also examined. © 2011 American Chemical Society.

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

Science.gov (United States)

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

2009-12-24

structure of the ZZZ configuration of the linear tetrapyrrole chromophore. The dump-induced absorption decays with time constants of 5 and 19 ps to the Pr ground state. Employing a dump pulse at 14 ps results in an instantaneous decrease of the absorption of the 1608 cm(-1) band, indicating repumping of the GSI. The dump-induced absorption recovers back to the GSI with a 6 ps lifetime. A spectral similarity is observed between the 6 ps phase in the dump experiment and the 3 ps component found in the two-pulse pump-probe measurement. Combined with the dominance of ground-state absorption bands in the dump-induced spectrum, this indicates the presence of a GSI, which is additionally characterized by previously unidentified induced absorption at 1710 and 1570-80 cm(-1). The metastable photoproduct Lumi-R, which is in the electronic ground state and populated at 500 ps after excitation of Pr, is highly efficiently repumped into the Pr ground state with the power density used. After repumping, Lumi-R is not recovered on the 500 ps time scale of the experiment and is distinct from the GSI of Pr since it is not associated with its characteristic induced absorption at 1710 and 1570-80 cm(-1).

Ground-state correlations within a nonperturbative approach

Czech Academy of Sciences Publication Activity Database

De Gregorio, G.; Herko, J.; Knapp, F.; Lo Iudice, N.; Veselý, Petr

2017-01-01

Roč. 95, č. 2 (2017), č. článku 024306. ISSN 2469-9985 R&D Projects: GA ČR GA13-07117S Institutional support: RVO:61389005 Keywords : ground state * harmonic oscillator frequency * space dimensions Subject RIV: BE - Theoretical Physics OBOR OECD: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Impact factor: 3.820, year: 2016

Exact ground-state phase diagrams for the spin-3/2 Blume-Emery-Griffiths model

International Nuclear Information System (INIS)

Canko, Osman; Keskin, Mustafa; Deviren, Bayram

2008-01-01

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 J 0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found

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

Energy Technology Data Exchange (ETDEWEB)

Wang, Hanquan, E-mail: hanquan.wang@gmail.com [School of Statistics and Mathematics, Yunnan University of Finance and Economics, Kunming, Yunnan Province, 650221 (China); Yunnan Tongchang Scientific Computing and Data Mining Research Center, Kunming, Yunnan Province, 650221 (China)

2014-10-01

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

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

International Nuclear Information System (INIS)

Wang, Hanquan

2014-01-01

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

Normal ground state of dense relativistic matter in a magnetic field

International Nuclear Information System (INIS)

Gorbar, E. V.; Miransky, V. A.; Shovkovy, I. A.

2011-01-01

The properties of the ground state of relativistic matter in a magnetic field are examined within the framework of a Nambu-Jona-Lasinio model. The main emphasis of this study is the normal ground state, which is realized at sufficiently high temperatures and/or sufficiently large chemical potentials. In contrast to the vacuum state, which is characterized by the magnetic catalysis of chiral symmetry breaking, the normal state is accompanied by the dynamical generation of the chiral shift parameter Δ. In the chiral limit, the value of Δ determines a relative shift of the longitudinal momenta (along the direction of the magnetic field) in the dispersion relations of opposite chirality fermions. We argue that the chirality remains a good approximate quantum number even for massive fermions in the vicinity of the Fermi surface and, therefore, the chiral shift is expected to play an important role in many types of cold dense relativistic matter, relevant for applications in compact stars. The qualitative implications of the revealed structure of the normal ground state on the physics of protoneutron stars are discussed. A noticeable feature of the Δ parameter is that it is insensitive to temperature when T 0 , where μ 0 is the chemical potential, and increases with temperature for T>μ 0 . The latter implies that the chiral shift parameter is also generated in the regime relevant for heavy ion collisions.

Testing an excited-state energy density functional and the associated potential with the ionization potential theorem

International Nuclear Information System (INIS)

Hemanadhan, M; Shamim, Md; Harbola, Manoj K

2014-01-01

The modified local spin density (MLSD) functional and the related local potential for excited states is tested by employing the ionization potential theorem. The exchange functional for an excited state is constructed by splitting k-space. Since its functional derivative cannot be obtained easily, the corresponding exchange potential is given by an analogy to its ground-state counterpart. Further, to calculate the highest occupied orbital energy ϵ max accurately, the potential is corrected for its asymptotic behaviour by employing the van Leeuwen and Baerends (LB) correction to it. ϵ max so obtained is then compared with the ΔSCF ionization energy calculated using the MLSD functional with self-interaction correction for the orbitals involved in the transition. It is shown that the two match quite accurately. The match becomes even better by tuning the LB correction with respect to a parameter in it. (paper)

Exact ground-state correlation functions of an atomic-molecular Bose–Einstein condensate model

Science.gov (United States)

Links, Jon; Shen, Yibing

2018-05-01

We study the ground-state properties of an atomic-molecular Bose–Einstein condensate model through an exact Bethe Ansatz solution. For a certain range of parameter choices, we prove that the ground-state Bethe roots lie on the positive real-axis. We then use a continuum limit approach to obtain a singular integral equation characterising the distribution of these Bethe roots. Solving this equation leads to an analytic expression for the ground-state energy. The form of the expression is consistent with the existence of a line of quantum phase transitions, which has been identified in earlier studies. This line demarcates a molecular phase from a mixed phase. Certain correlation functions, which characterise these phases, are then obtained through the Hellmann–Feynman theorem.

Excited electronic states of MnO{sub 4}{sup −}: Challenges for wavefunction and density functional response theories

Energy Technology Data Exchange (ETDEWEB)

Almeida, Nuno M.S.; McKinlay, Russell G.; Paterson, Martin J., E-mail: m.j.paterson@hw.ac.uk

2015-01-13

Highlights: • Linear response coupled cluster hierarchy CCS, CC2, CCSD, CC3 applied to lowest excited states of MnO{sub 4}{sup −}. • Unphysical results obtained for approximate CCn methods. • Failure traced to very large singles amplitudes. • HF and RASSCF calculations on ground state show strong correlations give very poor HF single particle picture. • TD-CAM-B3LYP describes LMCT states with reasonable accuracy. - Abstract: The lowest excited electronic states of the permanganate ion MnO{sub 4}{sup −} are calculated using a hierarchy of coupled cluster response approaches, as well as time-dependent density functional theory. It is shown that while full linear response coupled cluster with singles and doubles (or higher) performs well, that permanganate represents a stern test for approximate coupled cluster response models, and that problems can be traced to very large orbital relaxation effects. TD-DFT is reasonably robust although errors around 0.6 eV are still observed. In order to further investigate the strong correlations prevalent in the electronic ground state large-scale RASSCF calculations were also performed. Again very large orbital relaxation in the correlated wavefunction is observed. Although the system can qualitatively be described by a single configuration, multi-reference diagnostic values show that care must be taken in this and similar metal complexes.

Ground state structure of U2Mo: static and lattice dynamics study

International Nuclear Information System (INIS)

Mukherjee, D.; Sahoo, B.D.; Joshi, K.D.; Kaushik, T.C.

2016-01-01

According to experimental reports, the ground state stable structure of U 2 Mo is tetragonal. However, various theoretical studies performed in past do not get tetragonal phase as the stable structure at ambient conditions. Therefore, the ground state structure of U 2 Mo is still unresolved. In an attempt to understand the ground state properties of this system, we have carried out first principle electronic band structure calculations. The structural stability analysis carried out using evolutionary structure search algorithm in conjunction with ab-inito method shows that a hexagonal structure (space group P6/mmm) is the lowest enthalpy structure at ambient condition and remains stable upto 200 GPa. The elastic and lattice dynamical stability further supports the stability of this phase at ambient condition. Further, using the 0 K calculations in conjunction with finite temperature corrections, we have derived the isotherm and shock adiabat (Hugoniot) of this material. Various equilibrium properties such as ambient pressure volume, bulk modulus, pressure derivative of bulk modulus etc. are derived from equation of state. (author)

Indolo[2,3-b]carbazoles with tunable ground states: How Clar's aromatic sextet determines the singlet biradical character

KAUST Repository

Luo, Ding

2014-01-01

Polycyclic hydrocarbons (PHs) with a singlet biradical ground state have recently attracted extensive interest in physical organic chemistry and materials science. Replacing the carbon radical center in the open-shell PHs with a more electronegative nitrogen atom is expected to result in the more stable aminyl radical. In this work, two kinetically blocked stable/persistent derivatives (1 and 2) of indolo[2,3-b]carbazole, an isoelectronic structure of the known indeno[2,1-b]fluorene, were synthesized and showed different ground states. Based on variable-temperature NMR/ESR measurements and density functional theory calculations, it was found that the indolo[2,3-b]carbazole derivative 1 is a persistent singlet biradical in the ground state with a moderate biradical character (y0 = 0.269) and a small singlet-triplet energy gap (ΔES-T ≅ -1.78 kcal mol-1), while the more extended dibenzo-indolo[2,3-b]carbazole 2 exhibits a quinoidal closed-shell ground state. The difference can be explained by considering the number of aromatic sextet rings gained from the closed-shell to the open-shell biradical resonance form, that is to say, two for compound 1 and one for compound 2, which determines their different biradical characters. The optical and electronic properties of 2 and the corresponding aromatic precursors were investigated by one-photon absorption, transient absorption and two-photon absorption (TPA) spectroscopies and electrochemistry. Amphoteric redox behaviour, a short excited lifetime and a moderate TPA cross section were observed for 2, which can be correlated to its antiaromaticity and small biradical character. Compound 2 showed high reactivity to protic solvents due to its extremely low-lying LUMO energy level. Unusual oxidative dimerization was also observed for the unblocked dihydro-indolo[2,3-b]carbazole precursors 6 and 11. Our studies shed light on the rational design of persistent aminyl biradicals with tunable properties in the future. This journal

Theory of Nonlinear Dispersive Waves and Selection of the Ground State

International Nuclear Information System (INIS)

Soffer, A.; Weinstein, M.I.

2005-01-01

A theory of time-dependent nonlinear dispersive equations of the Schroedinger or Gross-Pitaevskii and Hartree type is developed. The short, intermediate and large time behavior is found, by deriving nonlinear master equations (NLME), governing the evolution of the mode powers, and by a novel multitime scale analysis of these equations. The scattering theory is developed and coherent resonance phenomena and associated lifetimes are derived. Applications include Bose-Einstein condensate large time dynamics and nonlinear optical systems. The theory reveals a nonlinear transition phenomenon, 'selection of the ground state', and NLME predicts the decay of excited state, with half its energy transferred to the ground state and half to radiation modes. Our results predict the recent experimental observations of Mandelik et al. in nonlinear optical waveguides

Ground-state configuration of neutron-rich Aluminum isotopes through Coulomb Breakup

Directory of Open Access Journals (Sweden)

Chakraborty S.

2014-03-01

Full Text Available Neutron-rich 34,35Al isotopes have been studied through Coulomb excitation using LAND-FRS setup at GSI, Darmstadt. The method of invariant mass analysis has been used to reconstruct the excitation energy of the nucleus prior to decay. Comparison of experimental CD cross-section with direct breakup model calculation with neutron in p3/2 orbital favours 34Al(g.s⊗νp3/2 as ground state configuration of 35Al. But ground state configuration of 34Al is complicated as evident from γ-ray spectra of 33Al after Coulomb breakup of 34Al.

Coherence and entanglement in the ground state of a bosonic Josephson junction: From macroscopic Schroedinger cat states to separable Fock states

International Nuclear Information System (INIS)

Mazzarella, G.; Toigo, F.; Salasnich, L.; Parola, A.

2011-01-01

We consider a bosonic Josephson junction made of N ultracold and dilute atoms confined by a quasi-one-dimensional double-well potential within the two-site Bose-Hubbard model framework. The behavior of the system is investigated at zero temperature by varying the interatomic interaction from the strongly attractive regime to the repulsive one. We show that the ground state exhibits a crossover from a macroscopic Schroedinger-cat state to a separable Fock state through an atomic coherent regime. By diagonalizing the Bose-Hubbard Hamiltonian we characterize the emergence of the macroscopic cat states by calculating the Fisher information F, the coherence by means of the visibility α of the interference fringes in the momentum distribution, and the quantum correlations by using the entanglement entropy S. Both Fisher information and visibility are shown to be related to the ground-state energy by employing the Hellmann-Feynman theorem. This result, together with a perturbative calculation of the ground-state energy, allows simple analytical formulas for F and α to be obtained over a range of interactions, in excellent agreement with the exact diagonalization of the Bose-Hubbard Hamiltonian. In the attractive regime the entanglement entropy attains values very close to its upper limit for a specific interaction strength lying in the region where coherence is lost and self-trapping sets in.

Guidelines for earthquake ground motion definition for the Eastern United States

International Nuclear Information System (INIS)

Gwaltney, R.C.; Aramayo, G.A.; Williams, R.T.

1985-01-01

Guidelines for the determination of earthquake ground-motion definition for the eastern United States are established in this paper. Both far-field and near-field guidelines are given. The guidelines were based on an extensive review of the current procedures for specifying ground motion in the United States. Both empirical and theoretical procedures were used in establishing the guidelines because of the low seismicity in the eastern United States. Only a few large to great (M > 7.5) sized earthquakes have occurred in this region, no evidence of tectonic surface ruptures related to historic or Holocene earthquakes have been found, and no currently active plate boundaries of any kind are known in this region. Very little instrumented data has been gathered in the East. Theoretical procedures are proposed so that in regions of almost no data a reasonable level of seismic ground motion activity can be assumed. The guidelines are to be used to develop the Safe Shutdown Earthquake, SSE. A new procedure for establishing the Operating Basis Earthquake, OBE, is proposed, in particular for the eastern United States. The OBE would be developed using a probabilistic assessment of the geological conditions and the recurrence of seismic events at a site. These guidelines should be useful in development of seismic design requirements for future reactors

Quantum double-well chain: Ground-state phases and applications to hydrogen-bonded materials

International Nuclear Information System (INIS)

Wang, X.; Campbell, D.K.; Gubernatis, J.E.

1994-01-01

Extrapolating the results of hybrid quantum Monte Carlo simulations to the zero temperature and infinite-chain-length limits, we calculate the ground-state phase diagram of a system of quantum particles on a chain of harmonically coupled, symmetric, quartic double-well potentials. We show that the ground state of this quantum chain depends on two parameters, formed from the ratios of the three natural energy scales in the problem. As a function of these two parameters, the quantum ground state can exhibit either broken symmetry, in which the expectation values of the particle's coordinate are all nonzero (as would be the case for a classical chain), or restored symmetry, in which the expectation values of the particle's coordinate are all zero (as would be the case for a single quantum particle). In addition to the phase diagram as a function of these two parameters, we calculate the ground-state energy, an order parameter related to the average position of the particle, and the susceptibility associated with this order parameter. Further, we present an approximate analytic estimate of the phase diagram and discuss possible physical applications of our results, emphasizing the behavior of hydrogen halides under pressure

Accuracy of the Hartree-Fock and local density approximations for electron densities: a study for light atoms

International Nuclear Information System (INIS)

Almbladh, C.-O.; Ekenberg, U.; Pedroza, A.C.

1983-01-01

The authors compare the electron densities and Hartree potentials in the local density and the Hartree-Fock approximations to the corresponding quantities obtained from more accurate correlated wavefunctions. The comparison is made for a number of two-electron atoms, Li, and for Be. The Hartree-Fock approximation is more accurate than the local density approximation within the 1s shell and for the spin polarization in Li, while the local density approximation is slightly better than the Hartree-Fock approximation for charge densities in the 2s shell. The inaccuracy of the Hartree-Fock and local density approximations to the Hartree potential is substantially smaller than the inaccuracy of the local density approximation to the ground-state exchange-correlation potential. (Auth.)

Effect of vibrational states on nuclear level density

International Nuclear Information System (INIS)

Plujko, V. A.; Gorbachenko, O. M.

2007-01-01

Simple methods to calculate a vibrational enhancement factor of a nuclear level density with allowance for damping of collective state are considered. The results of the phenomenological approach and the microscopic quasiparticle-phonon model are compared. The practical method of calculation of a vibrational enhancement factor and level density parameters is recommended

Electromagnetically induced transparency and absorption due to optical and ground-state coherences in 6Li

International Nuclear Information System (INIS)

Fuchs, J; Duffy, G J; Rowlands, W J; Lezama, A; Hannaford, P; Akulshin, A M

2007-01-01

We present an experimental study of sub-natural width resonances in fluorescence from a collimated beam of 6 Li atoms excited on the D 1 and D 2 lines by a bichromatic laser field. We show that in addition to ground-state Zeeman coherence, coherent population oscillations between ground and excited states contribute to the sub-natural resonances. High-contrast resonances of electromagnetically induced transparency and electromagnetically induced absorption due to both effects, i.e., ground-state Zeeman coherence and coherent population oscillations, are observed

Study of ground state optical transfer for ultracold alkali dimers

Science.gov (United States)

Bouloufa-Maafa, Nadia; Londono, Beatriz; Borsalino, Dimitri; Vexiau, Romain; Mahecha, Jorge; Dulieu, Olivier; Luc-Koenig, Eliane

2013-05-01

Control of molecular states by laser pulses offer promising potential applications. The manipulation of molecules by external fields requires precise knowledge of the molecular structure. Our motivation is to perform a detailed analysis of the spectroscopic properties of alkali dimers, with the aim to determine efficient optical paths to form molecules in the absolute ground state and to determine the optimal parameters of the optical lattices where those molecules are manipulated to avoid losses by collisions. To this end, we use state of the art molecular potentials, R-dependent spin-orbit coupling and transition dipole moment to perform our calculations. R-dependent SO coupling are of crucial importance because the transitions occur at internuclear distances where they are affected by this R-dependence. Efficient schemes to transfer RbCs, KRb and KCs to the absolute ground state as well as the optimal parameters of the optical lattices will be presented. This work was supported in part by ``Triangle de la Physique'' under contract 2008-007T-QCCM (Quantum Control of Cold Molecules).

Ground State of Bosons in Bose-Fermi Mixture with Spin-Orbit Coupling

Science.gov (United States)

Sakamoto, Ryohei; Ono, Yosuke; Hatsuda, Rei; Shiina, Kenta; Arahata, Emiko; Mori, Hiroyuki

2017-07-01

We study an effect of spin-1/2 fermions on the ground state of a Bose system with equal Rashba and Dresselhaus spin-orbit coupling. By using mean-field and tight-binding approximations, we show the ground state phase diagram of the Bose system in the spin-orbit coupled Bose-Fermi mixture and find that the characteristic phase domain, where a spin current of fermions may be induced, can exist even in the presence of a significantly large number of fermions.

Ground state energy and wave function of an off-centre donor in spherical core/shell nanostructures: Dielectric mismatch and impurity position effects

Energy Technology Data Exchange (ETDEWEB)

Ibral, Asmaa [Equipe d’Optique et Electronique du Solide, Département de Physique, Faculté des Sciences, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida 24000 (Morocco); Laboratoire d’Instrumentation, Mesure et Contrôle, Département de Physique, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida (Morocco); Zouitine, Asmae [Département de Physique, Ecole Nationale Supérieure d’Enseignement Technique, Université Mohammed V Souissi, B.P. 6207 Rabat-Instituts, Rabat (Morocco); Assaid, El Mahdi, E-mail: eassaid@yahoo.fr [Equipe d’Optique et Electronique du Solide, Département de Physique, Faculté des Sciences, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida 24000 (Morocco); Laboratoire d’Instrumentation, Mesure et Contrôle, Département de Physique, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida (Morocco); Feddi, El Mustapha [Département de Physique, Ecole Nationale Supérieure d’Enseignement Technique, Université Mohammed V Souissi, B.P. 6207 Rabat-Instituts, Rabat (Morocco); and others

2014-09-15

Ground state energy and wave function of a hydrogen-like off-centre donor impurity, confined anywhere in a ZnS/CdSe spherical core/shell nanostructure are determined in the framework of the envelope function approximation. Conduction band-edge alignment between core and shell of nanostructure is described by a finite height barrier. Dielectric constant mismatch at the surface where core and shell materials meet is taken into account. Electron effective mass mismatch at the inner surface between core and shell is considered. A trial wave function where coulomb attraction between electron and off-centre ionized donor is used to calculate ground state energy via the Ritz variational principle. The numerical approach developed enables access to the dependence of binding energy, coulomb correlation parameter, spatial extension and radial probability density with respect to core radius, shell radius and impurity position inside ZnS/CdSe core/shell nanostructure.

Ground state energy and wave function of an off-centre donor in spherical core/shell nanostructures: Dielectric mismatch and impurity position effects

International Nuclear Information System (INIS)

Ibral, Asmaa; Zouitine, Asmae; Assaid, El Mahdi; Feddi, El Mustapha

2014-01-01

Ground state energy and wave function of a hydrogen-like off-centre donor impurity, confined anywhere in a ZnS/CdSe spherical core/shell nanostructure are determined in the framework of the envelope function approximation. Conduction band-edge alignment between core and shell of nanostructure is described by a finite height barrier. Dielectric constant mismatch at the surface where core and shell materials meet is taken into account. Electron effective mass mismatch at the inner surface between core and shell is considered. A trial wave function where coulomb attraction between electron and off-centre ionized donor is used to calculate ground state energy via the Ritz variational principle. The numerical approach developed enables access to the dependence of binding energy, coulomb correlation parameter, spatial extension and radial probability density with respect to core radius, shell radius and impurity position inside ZnS/CdSe core/shell nanostructure

Sideband cooling of micromechanical motion to the quantum ground state.

Science.gov (United States)

Teufel, J D; Donner, T; Li, Dale; Harlow, J W; Allman, M S; Cicak, K; Sirois, A J; Whittaker, J D; Lehnert, K W; Simmonds, R W

2011-07-06

The advent of laser cooling techniques revolutionized the study of many atomic-scale systems, fuelling progress towards quantum computing with trapped ions and generating new states of matter with Bose-Einstein condensates. Analogous cooling techniques can provide a general and flexible method of preparing macroscopic objects in their motional ground state. Cavity optomechanical or electromechanical systems achieve sideband cooling through the strong interaction between light and motion. However, entering the quantum regime--in which a system has less than a single quantum of motion--has been difficult because sideband cooling has not sufficiently overwhelmed the coupling of low-frequency mechanical systems to their hot environments. Here we demonstrate sideband cooling of an approximately 10-MHz micromechanical oscillator to the quantum ground state. This achievement required a large electromechanical interaction, which was obtained by embedding a micromechanical membrane into a superconducting microwave resonant circuit. To verify the cooling of the membrane motion to a phonon occupation of 0.34 ± 0.05 phonons, we perform a near-Heisenberg-limited position measurement within (5.1 ± 0.4)h/2π, where h is Planck's constant. Furthermore, our device exhibits strong coupling, allowing coherent exchange of microwave photons and mechanical phonons. Simultaneously achieving strong coupling, ground state preparation and efficient measurement sets the stage for rapid advances in the control and detection of non-classical states of motion, possibly even testing quantum theory itself in the unexplored region of larger size and mass. Because mechanical oscillators can couple to light of any frequency, they could also serve as a unique intermediary for transferring quantum information between microwave and optical domains.

Ground-state kinetics of bistable redox-active donor-acceptor mechanically interlocked molecules.

Science.gov (United States)

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

Decay of hollow states in time-dependent density functional theory

Energy Technology Data Exchange (ETDEWEB)

Kapoor, Varun; Bauer, Dieter [Institut fuer Physik, Wismarsche Str. 43-45, Universitaet Rostock, Rostock-18051 (Germany)

2012-07-01

Hollow or multiply excited states are inaccessible in time dependent density functional theory (TDDFT) using adiabatic Kohn-Sham potentials. We determine the exact Kohn Sham (KS) potential for doubly excited states in an exactly solvable model Helium atom. The exact single-particle density corresponds to the energetically lowest quasi-stationary state in the exact KS potential. We describe how this exact potential controls the decay by a barrier whose origin is traced back to phase of the exact KS orbital. The potential controls the barrier height and width in order for the density to tunnel out and decay with the same rate as the doubly excited state in the ab initio time-dependent Schroedinger calculation. Instead, adiabatic KS potentials only show direct photoionization but no autoionization. A frequency-dependent linear response kernel would be necessary in order to capture the decay of autoionizing states.

Density of states in an optical speckle potential

International Nuclear Information System (INIS)

Falco, G. M.; Fedorenko, A. A.; Giacomelli, J.; Modugno, M.

2010-01-01

We study the single-particle density of states of a one-dimensional speckle potential, which is correlated and non-Gaussian. We consider both the repulsive and the attractive cases. The system is controlled by a single dimensionless parameter determined by the mass of the particle, the correlation length, and the average intensity of the field. Depending on the value of this parameter, the system exhibits different regimes, characterized by the localization properties of the eigenfunctions. We calculate the corresponding density of states using the statistical properties of the speckle potential. We find good agreement with the results of numerical simulations.

Continuity of integrated density of states – independent randomness

Indian Academy of Sciences (India)

Abstract. In this paper we discuss the continuity properties of the integrated density ... Density of states; Wegner estimate; Hölder continuous. 1. Introduction ..... and inverse spectral theory (Goa, 2000), Proc. Indian Acad. Sci. (Math. Sci.) 112(1).

Ground-state and spectral properties of an asymmetric Hubbard ladder

Science.gov (United States)

Abdelwahab, Anas; Jeckelmann, Eric; Hohenadler, Martin

2015-04-01

We investigate a ladder system with two inequivalent legs, namely, a Hubbard chain and a one-dimensional electron gas. Analytical approximations, the density-matrix renormalization group method, and continuous-time quantum Monte Carlo simulations are used to determine ground-state properties, gaps, and spectral functions of this system at half-filling. Evidence for the existence of four different phases as a function of the Hubbard interaction and the rung hopping is presented. First, a Luttinger liquid exists at very weak interchain hopping. Second, a Kondo-Mott insulator with spin and charge gaps induced by an effective rung exchange coupling is found at moderate interchain hopping or strong Hubbard interaction. Third, a spin-gapped paramagnetic Mott insulator with incommensurate excitations and pairing of doped charges is observed at intermediate values of the rung hopping and the interaction. Fourth, the usual correlated band insulator is recovered for large rung hopping. We show that the wave numbers of the lowest single-particle excitations are different in each insulating phase. In particular, the three gapped phases exhibit markedly different spectral functions. We discuss the relevance of asymmetric two-leg ladder systems as models for atomic wires deposited on a substrate.

Symmetry Breakdown in Ground State Dissociation of HD+

International Nuclear Information System (INIS)

Ben-Itzhak, I.; Wells, E.; Carnes, K. D.; Krishnamurthi, Vidhya; Weaver, O. L.; Esry, B. D.

2000-01-01

Experimental studies of the dissociation of the electronic ground state of HD + following ionization of HD by fast proton impact indicate that the H + +D 1s dissociation channel is more likely than the H1s+D + dissociation channel by about 7% . This isotopic symmetry breakdown is due to the finite nuclear mass correction to the Born-Oppenheimer approximation which makes the 1sσ state 3.7 meV lower than the 2pσ state at the dissociation limit. The measured fractions of the two dissociation channels are in agreement with coupled-channels calculations of 1sσ to 2pσ transitions. (c) 2000 The American Physical Society

Non-Gaussian ground-state deformations near a black-hole singularity

Science.gov (United States)

Hofmann, Stefan; Schneider, Marc

2017-03-01

The singularity theorem by Hawking and Penrose qualifies Schwarzschild black holes as geodesic incomplete space-times. Albeit this is a mathematically rigorous statement, it requires an operational framework that allows us to probe the spacelike singularity via a measurement process. Any such framework necessarily has to be based on quantum theory. As a consequence, the notion of classical completeness needs to be adapted to situations where the only adequate description is in terms of quantum fields in dynamical space-times. It is shown that Schwarzschild black holes turn out to be complete when probed by self-interacting quantum fields in the ground state and in excited states. The measure for populating quantum fields on hypersurfaces in the vicinity of the black-hole singularity goes to zero towards the singularity. This statement is robust under non-Gaussian deformations of and excitations relative to the ground state. The physical relevance of different completeness concepts for black holes is discussed.

Critic: a new program for the topological analysis of solid-state electron densities

Science.gov (United States)

Otero-de-la-Roza, A.; Blanco, M. A.; Pendás, A. Martín; Luaña, Víctor

2009-01-01

In this paper we introduce CRITIC, a new program for the topological analysis of the electron densities of crystalline solids. Two different versions of the code are provided, one adapted to the LAPW (Linear Augmented Plane Wave) density calculated by the WIEN2K package and the other to the ab initio Perturbed Ion ( aiPI) density calculated with the PI7 code. Using the converged ground state densities, CRITIC can locate their critical points, determine atomic basins and integrate properties within them, and generate several graphical representations which include topological atomic basins and primary bundles, contour maps of ρ and ∇ρ, vector maps of ∇ρ, chemical graphs, etc. Program summaryProgram title: CRITIC Catalogue identifier: AECB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL, version 3 No. of lines in distributed program, including test data, etc.: 1 206 843 No. of bytes in distributed program, including test data, etc.: 12 648 065 Distribution format: tar.gz Programming language: FORTRAN 77 and 90 Computer: Any computer capable of compiling Fortran Operating system: Unix, GNU/Linux Classification: 7.3 Nature of problem: Topological analysis of the electron density in periodic solids. Solution method: The automatic localization of the electron density critical points is based on a recursive partitioning of the Wigner-Seitz cell into tetrahedra followed by a Newton search from significant points on each tetrahedra. Plotting of and integration on the atomic basins is currently based on a new implementation of Keith's promega algorithm. Running time: Variable, depending on the task. From seconds to a few minutes for the localization of critical points. Hours to days for the determination of the atomic basins shape and properties. Times correspond to a typical 2007 PC.

Quantitative measurements of ground state atomic oxygen in atmospheric pressure surface micro-discharge array

Science.gov (United States)

Li, D.; Kong, M. G.; Britun, N.; Snyders, R.; Leys, C.; Nikiforov, A.

2017-06-01

The generation of atomic oxygen in an array of surface micro-discharge, working in atmospheric pressure He/O2 or Ar/O2 mixtures, is investigated. The absolute atomic oxygen density and its temporal and spatial dynamics are studied by means of two-photon absorption laser-induced fluorescence. A high density of atomic oxygen is detected in the He/O2 mixture with up to 10% O2 content in the feed gas, whereas the atomic oxygen concentration in the Ar/O2 mixture stays below the detection limit of 1013 cm-3. The measured O density near the electrode under the optimal conditions in He/1.75% O2 gas is 4.26  ×  1015 cm-3. The existence of the ground state O (2p 4 3 P) species has been proven in the discharge at a distance up to 12 mm away from the electrodes. Dissociative reactions of the singlet O2 with O3 and deep vacuum ultraviolet radiation, including the radiation of excimer \\text{He}2\\ast , are proposed to be responsible for O (2p 4 3 P) production in the far afterglow. A capability of the surface micro-discharge array delivering atomic oxygen to long distances over a large area is considered very interesting for various biomedical applications.

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

Science.gov (United States)

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.

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.)

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

International Nuclear Information System (INIS)

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

2016-01-01

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.)

Density and fledging success of ground-nesting passerines in Conservation Reserve Program fields in the northeastern Great Plains

Science.gov (United States)

Koford, Rolf R.

1999-01-01

The Conservation Reserve Program, initiated in 1985, was designed primarily to reduce soil erosion and crop surpluses. A secondary benefit was the provision of habitat for wildlife. Grassland bird populations, many of which declined in the decades prior to the Conservation Reserve Program, may have benefited from the Conservation Reserve Program if reproduction in this newly available habitat has been at least as high as it would have been in the absence of the Conservation Reserve Program. On study areas in North Dakota and Minnesota, I examined breeding densities and fledging success of grassland birds in Conservation Reserve Program fields and in an alternative habitat of similar structure, idle grassland fields on federal Waterfowl Production Areas. Fields were 10 to 25 hectares in size. The avifaunas of these two habitats were similar, although brush-dependent species were more abundant on Waterfowl Protection Areas. The common species in these habitats included ones whose continental populations have declined, such as Grasshopper Sparrow (Ammodramus savannarum), Savannah Sparrow (Passerculus sandwichensis), and Bobolink (Dolichonyx oryzivorus). These ground-nesting species were pooled with other ground nesters in an analysis of fledging success, which revealed no significant differences between habitats, between states, or among years (1991-1993). Predation was the primary cause of nest failure. I concluded that Conservation Reserve Program fields in this region were suitable breeding habitat for several species whose populations had declined prior to the Conservation Reserve Program era. This habitat appeared to be as secure for nests of ground-nesting birds as another suitable habitat in North Dakota and Minnesota.

On the topological ground state of E-infinity spacetime and the super string connection

International Nuclear Information System (INIS)

El Naschie, M.S.

2007-01-01

There are at present a huge number of valid super string ground states, making the one corresponding to our own universe extremely hard to determine. Therefore it may come as quite a surprise that it is a rather simple undertaking to determine the exact topological ground state of E-infinity Cantorian spacetime theory. Similar to the ground state of the Higgs for E-infinity, the expectation value of the topological ground state is non-zero and negative. Its value is given exactly by -bar o -∼ n(1/φ) n =-(4+φ 3 ) where φ=(5-1)/2 and n represents an integer Menger-Uhryson dimension running from n=0 to n=-∼. Recalling that the average dimension of ε (∼) is given by ∼ =4+φ 3 , one could interpret this result as saying that our E-infinity spacetime may be viewed as an in itself closed manifold given by the remarkable equation: + =zeroThus in a manner of speaking, the universe could have spontaneously tunnelled into existence from virtual nothingness

Guidelines for earthquake ground motion definition for the eastern United States

International Nuclear Information System (INIS)

Gwaltney, R.C.; Aramayo, G.A.; Williams, R.T.

1985-01-01

Guidelines for the determination of earthquake ground-motion definition for the eastern United States are established in this paper. Both far-field and near-field guidelines are given. The guidelines were based on an extensive review of the current procedures for specifying ground motion in the United States. Both empirical and theoretical procedures were used in establishing the guidelines because of the low seismicity in the eastern United States. Only a few large to great (M > 7.5) sized earthquakes have occurred in this region, no evidence of tectonic surface ruptures related to historic or Holocene earthquakes have been found, and no currently active plate boundaries of any kind are known in this region. Very little instrumented data has been gathered in the East. Theoretical procedures are proposed so that in regions of almost no data a reasonable level of seismic ground motion activity can be assumed. The guidelines are to be used to develop the Safe Shutdown Earthquake, SSE. A new procedure for establishing the Operating Basis Earthquake, OBE, is proposed, in particular for the eastern United States. The OBE would be developed using a probabilistic assessment of the geological conditions and the recurrence of seismic events at a site. These guidelines should be useful in development of seismic design requirements for future reactors. 17 refs., 2 figs., 1 tab

Evidence of Change in the Density of States during the Martensitic Phase Transformation of Ni-Mn-In Metamagnetic Shape Memory Alloys

Directory of Open Access Journals (Sweden)

Rie Y Umetsu

2017-10-01

Full Text Available Specific heat measurements were performed at low temperatures for Ni50Mn50−xInx alloys to determine their Debye temperatures (θD and electronic specific heat coefficients (γ. For x ≤ 15, where the ground state is the martensite (M phase, θD decreases linearly and γ increases slightly with increasing In content. For x ≥ 16.2, where the ground state is the ferromagnetic parent (P phase, γ increases with decreasing In content. Extrapolations of the composition dependences of θD and γ in both the phases suggest that these values change discontinuously during the martensitic phase transformation. The value of θD in the M phase is larger than that in the P phase. The behavior is in accordance with the fact that the volume of the M phase is more compressive than that of the P phase. On the other hand, γ is slightly larger in the P phase, in good agreement with the reported density of states around the Fermi energy obtained by the first-principle calculations.

The ground-state phase diagrams of the spin-3/2 Ising model

International Nuclear Information System (INIS)

Canko, Osman; Keskin, Mustafa

2003-01-01

The ground-state spin configurations are obtained for the spin-3/2 Ising model Hamiltonian with bilinear and biquadratic exchange interactions and a single-ion crystal field. The interactions are assumed to be only between nearest-neighbors. The calculated ground-state phase diagrams are presented on diatomic lattices, such as the square, honeycomb and sc lattices, and triangular lattice in the (Δ/z vertical bar J vertical bar ,K/ vertical bar J vertical bar) and (H/z vertical bar J vertical bar, K/ vertical bar J vertical bar) planes

Fission barriers and asymmetric ground states in the relativistic mean-field theory

International Nuclear Information System (INIS)

Rutz, K.; Reinhard, P.G.; Greiner, W.

1995-01-01

The symmetric and asymmetric fission path for 240 Pu, 232 Th and 226 Ra is investigated within the relativistic mean-field model. Standard parametrizations which are well fitted to nuclear ground-state properties are found to deliver reasonable qualitative and quantitative features of fission, comparable to similar nonrelativistic calculations. Furthermore, stable octupole deformations in the ground states of radium isotopes are investigated. They are found in a series of isotopes, qualitatively in agreement with nonrelativistic models. But the quantitative details differ amongst the models and between the various relativistic parametrizations. (orig.)

Numerical study of ground state and low lying excitations of quantum antiferromagnets

International Nuclear Information System (INIS)

Trivedi, N.; Ceperley, D.M.

1989-01-01

The authors have studied, via Green function Monte Carlo (GFMC), the S = 1/2 Heisenberg quantum antiferromagnet in two dimensions on a square lattice. They obtain the ground state energy with only statistical errors E 0 /J = -0.6692(2), the staggered magnetization m † = 0.31(2), and from the long wave length behavior of the structure factor, the spin wave velocity c/c o = 1.14(5). They show that the ground state wave function has long range pair correlations arising from the zero point motion of spin waves

Optimized RVB states of the 2-d antiferromagnet: ground state and excitation spectrum

Science.gov (United States)

Chen, Yong-Cong; Xiu, Kai

1993-10-01

The Gutzwiller projection of the Schwinger-boson mean-field solution of the 2-d spin- {1}/{2} antiferromagnet in a square lattice is shown to produce the optimized, parameter-free RVB ground state. We get -0.6688 J/site and 0.311 for the energy and the staggered magnetization. The spectrum of the excited states is found to be linear and gapless near k≅0. Our calculation suggests, upon breaking of the rotational symmetry, ɛ k≅2JZ r1-γ 2k with Zr≅1.23.

Small RNA Sequencing Reveals Dlk1-Dio3 Locus-Embedded MicroRNAs as Major Drivers of Ground-State Pluripotency.

Science.gov (United States)

Moradi, Sharif; Sharifi-Zarchi, Ali; Ahmadi, Amirhossein; Mollamohammadi, Sepideh; Stubenvoll, Alexander; Günther, Stefan; Salekdeh, Ghasem Hosseini; Asgari, Sassan; Braun, Thomas; Baharvand, Hossein

2017-12-12

Ground-state pluripotency is a cell state in which pluripotency is established and maintained through efficient repression of endogenous differentiation pathways. Self-renewal and pluripotency of embryonic stem cells (ESCs) are influenced by ESC-associated microRNAs (miRNAs). Here, we provide a comprehensive assessment of the "miRNome" of ESCs cultured under conditions favoring ground-state pluripotency. We found that ground-state ESCs express a distinct set of miRNAs compared with ESCs grown in serum. Interestingly, most "ground-state miRNAs" are encoded by an imprinted region on chromosome 12 within the Dlk1-Dio3 locus. Functional analysis revealed that ground-state miRNAs embedded in the Dlk1-Dio3 locus (miR-541-5p, miR-410-3p, and miR-381-3p) promoted pluripotency via inhibition of multi-lineage differentiation and stimulation of self-renewal. Overall, our results demonstrate that ground-state pluripotency is associated with a unique miRNA signature, which supports ground-state self-renewal by suppressing differentiation. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

Search for the weak non-analog Fermi branch in the 42Sc ground state beta decay

International Nuclear Information System (INIS)

DelVecchio, R.M.; Daehnick, W.W.

1978-01-01

We have searched for the β-decay branch from the 4 2Sc ground state to the 1.837 MeV level in 4 2Ca. Since both states are J/sup π/ = 0 + , T = 1, this decay is an example of a non-analog Fermi decay which could occur by reason of some mixing of the analog ground states into the lowest excited 0 + state in both 4 2Sc and 4 2Ca. As a signal for this branch, we looked for a subsequent cascade γ ray with a Ge(Li) detector-rabbit arrangement. We found a branching ratio of (2.2 +- 1.7) x 10 - 5 relative to the superallowed ground state to ground state decay. Interpreted as an upper limit, this corresponds to a branching ratio - 5 at the 68% confidence level. This result is at the lower bound of what present theory can predict with a Coulomb force mixing calculation

Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states

Science.gov (United States)

Alam, Md. Mehboob; Deur, Killian; Knecht, Stefan; Fromager, Emmanuel

2017-11-01

The extrapolation technique of Savin [J. Chem. Phys. 140, 18A509 (2014)], which was initially applied to range-separated ground-state-density-functional Hamiltonians, is adapted in this work to ghost-interaction-corrected (GIC) range-separated ensemble density-functional theory (eDFT) for excited states. While standard extrapolations rely on energies that decay as μ-2 in the large range-separation-parameter μ limit, we show analytically that (approximate) range-separated GIC ensemble energies converge more rapidly (as μ-3) towards their pure wavefunction theory values (μ → +∞ limit), thus requiring a different extrapolation correction. The purpose of such a correction is to further improve on the convergence and, consequently, to obtain more accurate excitation energies for a finite (and, in practice, relatively small) μ value. As a proof of concept, we apply the extrapolation method to He and small molecular systems (viz., H2, HeH+, and LiH), thus considering different types of excitations such as Rydberg, charge transfer, and double excitations. Potential energy profiles of the first three and four singlet Σ+ excitation energies in HeH+ and H2, respectively, are studied with a particular focus on avoided crossings for the latter. Finally, the extraction of individual state energies from the ensemble energy is discussed in the context of range-separated eDFT, as a perspective.

A density matrix renormalization group study of low-lying excitations ...

Indian Academy of Sciences (India)

Symmetrized density-matrix-renormalization-group calculations have been carried out, within Pariser-Parr-Pople Hamiltonian, to explore the nature of the ground and low-lying excited states of long polythiophene oligomers. We have exploited 2 symmetry and spin parity of the system to obtain excited states of ...

Color ferromagnetic vacuum states in QCD and two-loop energy densities

International Nuclear Information System (INIS)

Nielsen, H.B.; Ninomiya, M.

1979-12-01

Two-loop energy densities of color ferromagnetic states are obtained using the β-function calculated to two-loop approximation and the exact formula for the energy density of such a state. This is used to derive bounds on the MIT bag constant correcting the previous bound in one-loop approximation. For a constant field color ferromagnetic ansatz state the bound on the QCD scale parameter Λsub(p) 3 -vacuum ansatz with two-loop and instanton correction gives Λsub(p)<= 0.16 GeV. Tt is stressed that the 'perturbative vacuum', which is identified with the inside bag state is a somewhat ill defined concept due to a path-dependence in the integral giving the energy density. (Auth.)

Electronic and ground state properties of ThTe

Energy Technology Data Exchange (ETDEWEB)

Bhardwaj, Purvee, E-mail: purveebhardwaj@gmail.com; Singh, Sadhna, E-mail: drsadhna100@gmail.com [High Pressure Research Lab. Department of Physics Barkatullah University, Bhopal (MP) 462026 (India)

2016-05-06

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

Ground state energy and width of 7He from 8Li proton knockout

International Nuclear Information System (INIS)

Denby, D. H.; DeYoung, P. A.; Hall, C. C.; Baumann, T.; Bazin, D.; Spyrou, A.; Breitbach, E.; Howes, R.; Brown, J.; Frank, N.; Gade, A.; Mosby, S. M.; Peters, W. A.; Thoennessen, M.; Hinnefeld, J.; Hoffman, C. R.; Jenson, R. A.; Luther, B.; Olson, C. W.; Schiller, A.

2008-01-01

The ground state energy and width of 7 He has been measured with the Modular Neutron Array (MoNA) and superconducting dipole Sweeper magnet experimental setup at the National Superconducting Cyclotron Laboratory. 7 He was produced by proton knockout from a secondary 8 Li beam. The measured decay energy spectrum is compared to simulations based on Breit-Wigner line shape with an energy-dependent width for the resonant state. The energy of the ground state is found to be 400(10) keV with a full-width at half-maximum of 125( -15 +40 ) keV

Energies of the ground state and first excited 0 sup + state in an exactly solvable pairing model

CERN Document Server

Dinh Dang, N

2003-01-01

Several approximations are tested by calculating the ground-state energy and the energy of the first excited 0 sup + state using an exactly solvable model with two symmetric levels interacting via a pairing force. They are the BCS approximation (BCS), Lipkin-Nogami (LN) method, random-phase approximation (RPA), quasiparticle RPA (QRPA), the renormalized RPA (RRPA), and renormalized QRPA (RQRPA). It is shown that, in the strong-coupling regime, the QRPA which neglects the scattering term of the model Hamiltonian offers the best fit to the exact solutions. A recipe is proposed using the RRPA and RQRPA in combination with the pairing gap given by the LN method. Applying this recipe, it is shown that the superfluid-normal phase transition is avoided, and a reasonably good description for both of the ground-state energy and the energy of the first excited 0 sup + state is achieved. (orig.)

Idempotent Dirac density matrix for ten-electron central field inhomogeneous electron liquids in terms of electron- and kinetic energy-densities

International Nuclear Information System (INIS)

March, N.H.

2006-08-01

A differential equation for the Dirac density matrix γ(r, r'), given ground-state electron- and kinetic energy-densities, has been derived by March and Suhai for one- and two-level occupancy. For ten-electron spin-compensated spherical systems, it is shown here that γ ≡ γ[ρ, t g ] where ρ and t g are electron- and kinetic energy-densities. The philosophy of March and Suhai is confirmed beyond two-level filling. An important byproduct of the present approach is an explicit expression for the one-body potential of DFT in terms of the p-shell electron density. (author)

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.

Density of states, Poisson's formula of summation and Walfisz's formula

International Nuclear Information System (INIS)

Fucho, P.

1980-06-01

Using Poisson's formula for summation, we obtain an expression for density of states of d-dimensional scalar Helmoholtz's equation under various boundary conditions. Likewise, we also obtain formulas of Walfisz's type. It becomes evident that the formulas obtained by Pathria et al. in connection with ideal bosons in a finite system are exactly the same as those obtained by utilizing the formulas for density of states. (author)

Exact ground state of finite Bose-Einstein condensates on a ring

International Nuclear Information System (INIS)

Sakmann, Kaspar; Streltsov, Alexej I.; Alon, Ofir E.; Cederbaum, Lorenz S.

2005-01-01

The exact ground state of the many-body Schroedinger equation for N bosons on a one-dimensional ring interacting via a pairwise δ-function interaction is presented for up to 50 particles. The solutions are obtained by solving Lieb and Liniger's system of coupled transcendental equations numerically for finite N. The ground-state energies for repulsive and attractive interactions are shown to be smoothly connected at the point of zero interaction strength, implying that the Bethe ansatz can be used also for attractive interactions for all cases studied. For repulsive interactions the exact energies are compared to (i) Lieb and Liniger's thermodynamic limit solution and (ii) the Tonks-Girardeau gas limit. It is found that the energy of the thermodynamic limit solution can differ substantially from that of the exact solution for finite N when the interaction is weak or when N is small. A simple relation between the Tonks-Girardeau gas limit and the solution for finite interaction strength is revealed. For attractive interactions we find that the true ground-state energy is given to a good approximation by the energy of the system of N attractive bosons on an infinite line, provided the interaction is stronger than the critical interaction strength of mean-field theory

Ground state energies from converging and diverging power series expansions

International Nuclear Information System (INIS)

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

2016-01-01

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.

Ground state energies from converging and diverging power series expansions

Energy Technology Data Exchange (ETDEWEB)

Lisowski, C.; Norris, S.; Pelphrey, R.; Stefanovich, E., E-mail: eugene-stefanovich@usa.net; Su, Q.; Grobe, R.

2016-10-15

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.

Spin-density wave state in simple hexagonal graphite

Science.gov (United States)

Mosoyan, K. S.; Rozhkov, A. V.; Sboychakov, A. O.; Rakhmanov, A. L.

2018-02-01

Simple hexagonal graphite, also known as AA graphite, is a metastable configuration of graphite. Using tight-binding approximation, it is easy to show that AA graphite is a metal with well-defined Fermi surface. The Fermi surface consists of two sheets, each shaped like a rugby ball. One sheet corresponds to electron states, another corresponds to hole states. The Fermi surface demonstrates good nesting: a suitable translation in the reciprocal space superposes one sheet onto another. In the presence of the electron-electron repulsion, a nested Fermi surface is unstable with respect to spin-density-wave ordering. This instability is studied using the mean-field theory at zero temperature, and the spin-density-wave order parameter is evaluated.

2D XXZ model ground state properties using an analytic Lanczos expansion

International Nuclear Information System (INIS)

Witte, N.S.; Hollenberg, L.C.L.; Weihong Zheng

1997-01-01

A formalism was developed for calculating arbitrary expectation values for any extensive lattice Hamiltonian system using a new analytic Lanczos expansion, or plaquette expansion, and a recently proved exact theorem for ground state energies. The ground state energy, staggered magnetisation and the excited state gap of the 2D anisotropic antiferromagnetic Heisenberg Model are then calculated using this expansion for a range of anisotropy parameters and compared to other moment based techniques, such as the t-expansion, and spin-wave theory and series expansion methods. It was found that far from the isotropic point all moment methods give essentially very similar results, but near the isotopic point the plaquette expansion is generally better than the others. 20 refs., 6 tabs

Ground-state properties of K-isotopes from laser and $\\beta$-NMR spectroscopy

CERN Multimedia

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 $\

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.

On the ground state of the two-dimensional non-ideal Bose gas

International Nuclear Information System (INIS)

Lozovik, Yu.E.; Yudson, V.I.

1978-01-01

The theory of the ground state of the two-dimensional non-ideal Bose gas is presented. The conditions for the validity of the ladder and the Bogolubov approximations are derived. These conditions ensure the existence of a Bose condensate in the ground state of two-dimensional systems. These conditions are different from the corresponding conditions for the three-dimensional case. The connection between the effective interaction and the two-dimensional scattering amplitude at some characteristic energy kappa 2 /2m (not equal to 0) is obtained (f(kappa = 0) = infinity in the two-dimensional case). (Auth.)

Density functional approach to the many-body problem : Key concepts and exact functionals

NARCIS (Netherlands)

van Leeuwen, Robert

2003-01-01

We give an overview of the fundamental concepts of density functional theory. We give a careful discussion of the several density functionals and their differentiability properties. We show that for nondegenerate ground states we can calculate the necessary functional derivatives by means of linear

Magnetic ground and remanent states of synthetic metamagnets with perpendicular anisotropy

International Nuclear Information System (INIS)

Kiselev, N S; Roessler, U K; Bogdanov, A N; Hellwig, O

2011-01-01

In this work, we summarize our theoretical results within a phenomenological micromagnetic approach for magnetic ground state and nonequilibrium states as topological magnetic defects in multilayers with strong perpendicular anisotropy and antiferromagnetic (AF) interlayer exchange coupling (IEC), e.g. [Co/Pt(Pd)]/Ru(Ir, NiO). We give detailed analysis of our model together with the most representative results which elucidate common features of such systems. We discuss phase diagrams of the magnetic ground state, and compare solutions of our model with experimental data. A model to assess the stability of so-called tiger tail patterns is presented. It is found that these modulated topological defect cannot be stabilized by an interplay between magnetostatic and IEC energies only. It is argued that tiger tail patterns arise as nuclei of ferro-stripe structure in AF domain walls and that they are stabilized by domain wall pinning.

Ground states for light and heavy quark hadrons

Energy Technology Data Exchange (ETDEWEB)

Anderson, J T [Physics Dept., Philippines Univ., Manila (Philippines)

1994-01-01

According to de Rujula et al. if the degenerate multiplet masses are known then it is not necessary to parametrize the interactions. With degenerate multiplet masses calculated from the spinorial decomposition of the SU(2)xSU(2) part of the SU(6)xSU(6) symmetry, the ground states for 3, 4 and 5 quark hadrons are calculated in terms of the Cartan matrix integers n[sub [alpha

Global quantum discord and matrix product density operators

Science.gov (United States)

Huang, Hai-Lin; Cheng, Hong-Guang; Guo, Xiao; Zhang, Duo; Wu, Yuyin; Xu, Jian; Sun, Zhao-Yu

2018-06-01

In a previous study, we have proposed a procedure to study global quantum discord in 1D chains whose ground states are described by matrix product states [Z.-Y. Sun et al., Ann. Phys. 359, 115 (2015)]. In this paper, we show that with a very simple generalization, the procedure can be used to investigate quantum mixed states described by matrix product density operators, such as quantum chains at finite temperatures and 1D subchains in high-dimensional lattices. As an example, we study the global discord in the ground state of a 2D transverse-field Ising lattice, and pay our attention to the scaling behavior of global discord in 1D sub-chains of the lattice. We find that, for any strength of the magnetic field, global discord always shows a linear scaling behavior as the increase of the length of the sub-chains. In addition, global discord and the so-called "discord density" can be used to indicate the quantum phase transition in the model. Furthermore, based upon our numerical results, we make some reliable predictions about the scaling of global discord defined on the n × n sub-squares in the lattice.

Hydrogen-like spectrum of spontaneously created brane universes with de-Sitter ground state

Science.gov (United States)

Davidson, Aharon

2018-05-01

Unification of Randall-Sundrum and Regge-Teitelboim brane cosmologies gives birth to a serendipitous Higgs-deSitter interplay. A localized Dvali-Gabadadze-Porrati scalar field, governed by a particular (analytically derived) double-well quartic potential, becomes a mandatory ingredient for supporting a deSitter brane universe. When upgraded to a general Higgs potential, the brane surface tension gets quantized, resembling a Hydrogen atom spectrum, with deSitter universe serving as the ground state. This reflects the local/global structure of the Euclidean manifold: From finite energy density no-boundary initial conditions, via a novel acceleration divide filter, to exact matching conditions at the exclusive nucleation point. Imaginary time periodicity comes as a bonus, with the associated Hawking temperature vanishing at the continuum limit. Upon spontaneous creation, while a finite number of levels describe universes dominated by a residual dark energy combined with damped matter oscillations, an infinite tower of excited levels undergo a Big Crunch.

Density-dependent phonoriton states in highly excited semiconductors

International Nuclear Information System (INIS)

Nguyen Hong Quang; Nguyen Minh Khue; Nguyen Que Huong

1995-09-01

The dynamical aspects of the phonoriton state in highly-photoexcited semiconductors is studied theoretically. The effect of the exciton-exciton interaction and nonbosonic character of high-density excitons are taken into account. Using Green's function method and within the Random Phase Approximation it is shown that the phonoriton dispersion and damping are very sensitive to the exciton density, characterizing the excitation degree of semiconductors. (author). 18 refs, 3 figs

Breeding density of the southern ground hornbill, Bucorvus ...

African Journals Online (AJOL)

The southern ground hornbill, Bucorvus leadbeateri, is on the IUCN Red List of Threatened Species as a 'Vulnerable' species with a decreasing population. Despite a myriad of threats, including loss of nesting sites, accidental poisoning and persecution, there has been no detailed study of the southern ground hornbill in ...

α-clustering in the ground state of 40Ca

International Nuclear Information System (INIS)

Michel, F.

1976-01-01

The anomalous large angle scattering observed in 40 Ca(α, α) is studied in the frame of a semi-microscopic model taking into account the presence of α-correlations in the ground state of 40 Ca. The calculations, performed between 18 and 29 MeV, assert the potential, non resonant nature of the phenomenon. (Auth.)

Study of ground-state configuration of neutron-rich aluminium isotopes through electromagnetic excitation

International Nuclear Information System (INIS)

Chakraborty, S.; Datta Pramanik, U.; Chatterjee, S.

2013-01-01

The region of the nuclear chart around neutron magic number, N∼20 and proton number (Z), 10≤ Z≤12 is known as the Island of Inversion. The valance neutron(s) of these nuclei, even in their ground state, are most likely occupying the upper pf orbitals which are normally lying above sd orbitals, N∼20 shell closure. Nuclei like 34,35 Al are lying at the boundary of this Island of Inversion. Little experimental information about their ground state configuration are available in literature

Exact correlated kinetic energy related to the electron density for two-electron model atoms with harmonic confinement

International Nuclear Information System (INIS)

March, Norman H.; Akbari, Ali; Rubio, Angel

2007-01-01

For arbitrary interparticle interaction u(r 12 ), the model two-electron atom in the title is shown to be such that the ground-state electron density ρ(r) is determined uniquely by the correlated kinetic energy density t R (r) of the relative motion. Explicit results for t R (r) are presented for the Hookean atom with force constant k=1/4, and also for u(r 12 )=(λ)/(r 12 2 ) . Possible relevance of the Hookean atom treatment to the ground state of the helium atom itself is briefly discussed

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.

Search for C+ C clustering in Mg ground state

Indian Academy of Sciences (India)

2017-01-04

Jan 4, 2017 ... Finite-range knockout theory predictions were much larger for (12C,212C) reaction, indicating a very small 12C−12C clustering in 24Mg. (g.s.) . Our present results contradict most of the proposed heavy cluster (12C+12C) structure models for the ground state of 24Mg. Keywords. Direct nuclear reactions ...

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

OpenAIRE

Luis R. Domingo

2016-01-01

A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through ...

Theoretical investigation on properties of the ground and lowest excited states of a red emitter with donor-π-acceptor structure

International Nuclear Information System (INIS)

Liu Xiaojun; Zhang Xiao; Hou Yanbing; Teng Feng; Lou Zhidong

2011-01-01

Graphical abstract: Within the 10 hybrids, M06 in the frame of DFT and TDDFT with a polarizable continuum model and a medium sized basis set emerges as the most effective strategy to investigate DCDPC. The figure displays absorption (red dash) and emission (green solid) spectra calculated in acetone for DCDPC using TD-M06 functional. Inserts are the structure of DCDPC. Research highlights: → Red emitter DCDPC is studied by density functional theory (DFT) and time dependent (TD)DFT. → The electronic and geometrical structures for the ground and first excited state are given. → The experimental absorption and fluorescence spectra are reproduced by calculations. → The performance of 10 exchange-correlation functionals is given. → M06 emerges as the most effective functionals. - Abstract: The ground and excited state properties of DCDPC, particularly designed as a red emitter for organic light emitting diodes applications have been studied by means of density functional theory (DFT) and time-dependent (TD)DFT. The electronic and geometrical structures of DCDPC in acetone, tetrahydrofuran and benzene solvents are reported for the first time. The experimental absorption and fluorescence spectra are reproduced by calculations. By comparison with experimental data, insight on the performance of 10 exchange correlation functionals is also given. M06 in the frame of DFT and TDDFT with a polarizable continuum model and a medium sized basis set emerges as the most effective strategy. Beside the good agreement between the calculational and experimental spectra proving the accuracy of the strategy, the calculations allow further insights into the electronic structure for the family of isophorone-based light emitting materials with D-π-A structure, especially the electronic and geometrical structures for the excited states.

Numerical simulation of SU(2)c high density state

International Nuclear Information System (INIS)

Muroya, Shin; Nakamura, Atsushi; Nonaka, Chiho

2003-01-01

We report a study of the high baryon number density system with use of the two-color lattice QCD with Wilson fermions[1]. First we investigate thermodynamical quantities such as the Polyakov line, gluon energy density, and baryon number density in the (κ, μ) plane, where κ and μ are the hopping parameter and chemical potential, respectively. Then we calculate propagators of meson (q-barΓq) and baryon (qΓq) states in addition to the potential between quark lines. (author)

Probing the 8He ground state via the 8He(p,t)6He reaction

International Nuclear Information System (INIS)

Keeley, N.; Skaza, F.; Lapoux, V.; Alamanos, N.; Auger, F.; Beaumel, D.; Becheva, E.; Blumenfeld, Y.; Delaunay, F.; Drouart, A.; Gillibert, A.; Giot, L.; Kemper, K.W.; Nalpas, L.; Pakou, A.; Pollacco, E.C.; Raabe, R.; Roussel-Chomaz, P.; Rusek, K.; Scarpaci, J.-A.; Sida, J.-L.; Stepantsov, S.; Wolski, R.

2007-01-01

The weakly-bound 8 He nucleus exhibits a neutron halo or thick neutron skin and is generally considered to have an α+4n structure in its ground state, with the four valence neutrons each occupying 1p 3/2 states outside the α core. The 8 He(p,t) 6 He reaction is a sensitive probe of the ground state structure of 8 He, and we present a consistent analysis of new and existing data for this reaction at incident energies of 15.7 and 61.3A MeV, respectively. Our results are incompatible with the usual assumption of a pure (1p 3/2 ) 4 structure and suggest that other configurations such as (1p 3/2 ) 2 (1p 1/2 ) 2 may be present with significant probability in the ground state wave function of 8 He

Entanglement of the valence-bond-solid state on an arbitrary graph

International Nuclear Information System (INIS)

Xu Ying; Korepin, Vladimir E

2008-01-01

The Affleck-Kennedy-Lieb-Tasaki (AKLT) spin interacting model can be defined on an arbitrary graph. We explain the construction of the AKLT Hamiltonian. Given certain conditions, the ground state is unique and known as the valence-bond-solid (VBS) state. It can be used in measurement-based quantum computation as a resource state instead of the cluster state. We study the VBS ground state on an arbitrary connected graph. The graph is cut into two disconnected parts: the block and the environment. We study the entanglement between these two parts and prove that many eigenvalues of the density matrix of the block are zero. We describe a subspace of eigenvectors of the density matrix corresponding to non-zero eigenvalues. The subspace is the degenerate ground states of some Hamiltonian which we call the block Hamiltonian

Numerical study of the t-J model: Exact ground state and flux phases

International Nuclear Information System (INIS)

Hasegawa, Y.; Poilblanc, D.

1990-01-01

Strongly correlated 2D electrons described by the t-J model are investigated numerically. Exact ground state for one and two holes in a finite cluster with periodic boundary conditions are obtained by using the Lanczos algorithm. The effects of Coulomb repulsion of the holes on the nearest neighbor sites are taken into account. Commensurate flux phases are investigated for the same size of clusters. They are shown to be a good approximation for the ground state specially in the intermediate value of J/t. (author). 21 refs, 3 figs

The properties of 4'-N,N-dimethylaminoflavonol in the ground and excited states

Science.gov (United States)

Moroz, V. V.; Chalyi, A. G.; Roshal, A. D.

2008-09-01

The mechanism of protonation of 4-N,N-dimethylaminoflavonol and the structure of its protolytic forms in the ground and excited states were studied by electron absorption and fluorescence (steady-state and time-resolved) spectroscopy and with the use of the RM1 quantum-chemical method. A comparison of equilibrium constants and the theoretical enthalpies of formation showed that excitation should be accompanied by the inversion of the basicity of the electron acceptor groups of this compound and, as a consequence, changes in the structure of its monocationic form. An analysis of the spectral parameters of the protolytic 4-N,N-dimethylaminoflavonol forms, however, showed that their structure and the sequence of protonation in the excited state were the same as in the ground state. Changes in the structure of the monocation in the excited state were not observed because of the fast radiationless deactivation of this form and the occurrence of excited state intramolecular proton transfer in aprotic solvents.

Cathodoluminescence imaging and spectroscopy of excited states in InAs self-assembled quantum dots

International Nuclear Information System (INIS)

Khatsevich, S.; Rich, D.H.; Kim, Eui-Tae; Madhukar, A.

2005-01-01

We have examined state filling and thermal activation of carriers in buried InAs self-assembled quantum dots (SAQDs) with excitation-dependent cathodoluminescence (CL) imaging and spectroscopy. The InAs SAQDs were formed during molecular-beam epitaxial growth of InAs on undoped planar GaAs (001). The intensities of the ground- and excited-state transitions were analyzed as a function of temperature and excitation density to study the thermal activation and reemission of carriers. The thermal activation energies associated with the thermal quenching of the luminescence were measured for ground- and excited-state transitions of the SAQDs, as a function of excitation density. By comparing these activation energies with the ground- and excited-state transition energies, we have considered various processes that describe the reemission of carriers. Thermal quenching of the intensity of the QD ground- and first excited-state transitions at low excitations in the ∼230-300-K temperature range is attributed to dissociation of excitons from the QD states into the InAs wetting layer. At high excitations, much lower activation energies of the ground and excited states are obtained, suggesting that thermal reemission of single holes from QD states into the GaAs matrix is responsible for the observed temperature dependence of the QD luminescence in the ∼230-300-K temperature range. The dependence of the CL intensity of the ground-and first excited-state transition on excitation density was shown to be linear at all temperatures at low-excitation density. This result can be understood by considering that carriers escape and are recaptured as excitons or correlated electron-hole pairs. At sufficiently high excitations, state-filling and spatial smearing effects are observed together with a sublinear dependence of the CL intensity on excitation. Successive filling of the ground and excited states in adjacent groups of QDs that possess different size distributions is assumed to

Hartree–Fock many-body perturbation theory for nuclear ground-states

Directory of Open Access Journals (Sweden)

Alexander Tichai

2016-05-01

Full Text Available We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree–Fock solution for the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to the divergent MBPT series obtained with a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation is not feasible, we perform third-order calculations and compare to advanced ab initio coupled-cluster results for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into the tin isotopic chain in excellent agreement with the best available coupled-cluster calculations at a fraction of the computational cost.

Hartree–Fock many-body perturbation theory for nuclear ground-states

Energy Technology Data Exchange (ETDEWEB)

Tichai, Alexander, E-mail: alexander.tichai@physik.tu-darmstadt.de [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); Langhammer, Joachim [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); Binder, Sven [Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996 (United States); Physics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Roth, Robert, E-mail: robert.roth@physik.tu-darmstadt.de [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany)

2016-05-10

We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT) as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree–Fock solution for the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to the divergent MBPT series obtained with a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation is not feasible, we perform third-order calculations and compare to advanced ab initio coupled-cluster results for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into the tin isotopic chain in excellent agreement with the best available coupled-cluster calculations at a fraction of the computational cost.

Observation of Hyperfine Transitions in Trapped Ground-State Antihydrogen

CERN Document Server

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.

Observation of hyperfine transitions in trapped ground-state antihydrogen

Energy Technology Data Exchange (ETDEWEB)

Collaboration: A. Olin for the ALPHA Collaboration

2015-08-15

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{sup 3}. Simulations of the trapped antiatoms in a microwave field are consistent with our measurements.

Electron-impact excitation and ionization cross sections for ground state and excited helium atoms

International Nuclear Information System (INIS)

Ralchenko, Yu.; Janev, R.K.; Kato, T.; Fursa, D.V.; Bray, I.; Heer, F.J. de

2008-01-01

Comprehensive and critically assessed cross sections for the electron-impact excitation and ionization of ground state and excited helium atoms are presented. All states (atomic terms) with n≤4 are treated individually, while the states with n≥5 are considered degenerate. For the processes involving transitions to and from n≥5 levels, suitable cross section scaling relations are presented. For a large number of transitions, from both ground and excited states, convergent close coupling calculations were performed to achieve a high accuracy of the data. The evaluated/recommended cross section data are presented by analytic fit functions, which preserve the correct asymptotic behavior of the cross sections. The cross sections are also displayed in graphical form

Van der Waals potential and vibrational energy levels of the ground state radon dimer

Science.gov (United States)

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.

Ground-state candidate for the classical dipolar kagome Ising antiferromagnet

Science.gov (United States)

Chioar, I. A.; Rougemaille, N.; Canals, B.

2016-06-01

We have investigated the low-temperature thermodynamic properties of the classical dipolar kagome Ising antiferromagnet using Monte Carlo simulations, in the quest for the ground-state manifold. In spite of the limitations of a single-spin-flip approach, we managed to identify certain ordering patterns in the low-temperature regime and we propose a candidate for this unknown state. This configuration presents some intriguing features and is fully compatible with the extrapolations of the at-equilibrium thermodynamic behavior sampled so far, making it a very likely choice for the dipolar long-range ordered state of the classical kagome Ising antiferromagnet.

Generalization of the variational principle and the Hohenberg and Kohn theorems for excited states of Fermion systems

Energy Technology Data Exchange (ETDEWEB)

Gonis, A., E-mail: gonis@comcast.net

2017-01-05

Through the entanglement of a collection of K non-interacting replicas of a system of N interacting Fermions, and making use of the properties of reduced density matrices the variational principle and the theorems of Hohenberg and Kohn are generalized to excited states. The generalization of the variational principle makes use of the natural orbitals of an N-particle density matrix describing the state of lowest energy of the entangled state. The extension of the theorems of Hohenberg and Kohn is based on the ground-state formulation of density functional theory but with a new interpretation of the concept of a ground state: It is the state of lowest energy of a system of KN Fermions that is described in terms of the excited states of the N-particle interacting system. This straightforward implementation of the line of reasoning of ground-state density functional theory to a new domain leads to a unique and logically valid extension of the theory to excited states that allows the systematic treatment of all states in the spectrum of the Hamiltonian of an interacting system. - Highlights: • Use of entanglement in connection with the properties of density matrices. • An anti-symmetric entangled state of order KN expressed in terms of excited states of an interacting N-particle system.

Random interactions, isospin, and the ground states of odd-A and odd-odd nuclei

International Nuclear Information System (INIS)

Horoi, Mihai; Volya, Alexander; Zelevinsky, Vladimir

2002-01-01

It was recently shown that the ground state quantum numbers of even-even nuclei have a high probability to be reproduced by an ensemble of random but rotationally invariant two-body interactions. In the present work we extend these investigations to odd-A and odd-odd nuclei, considering in particular the isospin effects. Studying the realistic shell model as well as the single-j model, we show that random interactions have a tendency to assign the lowest possible total angular momentum and isospin to the ground state. In the sd shell model this reproduces correctly the isospin but not the spin quantum numbers of actual odd-odd nuclei. An odd-even staggering effect in probability of various ground state quantum numbers is present for even-even and odd-odd nuclei, while it is smeared out for odd-A nuclei. The observed regularities suggest the underlying mechanism of bosonlike pairing of fermionic pairs in T=0 and T=1 states generated by the off-diagonal matrix elements of random interactions. The relation to the models of random spin interactions is briefly discussed

Ground-state energy of an exciton-(LO) phonon system in a parabolic quantum well

Science.gov (United States)

Gerlach, B.; Wüsthoff, J.; Smondyrev, M. A.

1999-12-01

This paper presents a variational study of the ground-state energy of an exciton-(LO) phonon system, which is spatially confined to a quantum well. The exciton-phonon interaction is of Fröhlich type, the confinement potentials are assumed to be parabolic functions of the coordinates. Making use of functional integral techniques, the phonon part of the problem can be eliminated exactly, leading us to an effective two-particle system, which has the same spectral properties as the original one. Subsequently, Jensen's inequality is applied to obtain an upper bound on the ground-state energy. The main intention of this paper is to analyze the influence of the quantum-well-induced localization of the exciton on its ground-state energy (or its binding energy, respectively). To do so, we neglect any mismatch of the masses or the dielectric constants, but admit an arbitrary strength of the confinement potentials. Our approach allows for a smooth interpolation of the ultimate limits of vanishing and infinite confinement, corresponding to the cases of a free three-dimensional and a free two-dimensional exciton-phonon system. The interpolation formula for the ground-state energy bound corresponds to similar formulas for the free polaron or the free exciton-phonon system. These bounds in turn are known to compare favorably with all previous ones, which we are aware of.

Alteration of the ground state by external magnetic fields. [External field, coupling constant ratio, static tree level approximation

Energy Technology Data Exchange (ETDEWEB)

Harrington, B J; Shepard, H K [New Hampshire Univ., Durham (USA). Dept. of Physics

1976-03-22

By fully exploiting the mathematical and physical analogy to the Ginzburg-Landau theory of superconductivity, a complete discussion of the ground state behavior of the four-dimensional Abelian Higgs model in the static tree level approximation is presented. It is shown that a sufficiently strong external magnetic field can alter the ground state of the theory by restoring a spontaneously broken symmetry, or by creating a qualitatively different 'vortex' state. The energetically favored ground state is explicitly determined as a function of the external field and the ratio between coupling constants of the theory.

Emergent Ising degrees of freedom above a double-stripe magnetic ground state

Science.gov (United States)

Zhang, Guanghua; Flint, Rebecca

2017-12-01

Double-stripe magnetism [Q =(π /2 ,π /2 )] has been proposed as the magnetic ground state for both the iron-telluride and BaTi2Sb2O families of superconductors. Double-stripe order is captured within a J1-J2-J3 Heisenberg model in the regime J3≫J2≫J1 . Intriguingly, besides breaking spin-rotational symmetry, the ground-state manifold has three additional Ising degrees of freedom associated with bond ordering. Via their coupling to the lattice, they give rise to an orthorhombic distortion and to two nonuniform lattice distortions with wave vector (π ,π ) . Because the ground state is fourfold degenerate, modulo rotations in spin space, only two of these Ising bond order parameters are independent. Here, we introduce an effective field theory to treat all Ising order parameters, as well as magnetic order, and solve it within a large-N limit. All three transitions, corresponding to the condensations of two Ising bond order parameters and one magnetic order parameter are simultaneous and first order in three dimensions, but lower dimensionality, or equivalently weaker interlayer coupling, and weaker magnetoelastic coupling can split the three transitions, and in some cases allows for two separate Ising phase transitions above the magnetic one.

Novel and lost forests in the Upper Midwestern United States, from new estimates of settlement-era composition, stem density, and biomass

Science.gov (United States)

Goring, Simon; Mladenoff, David J.; Cogbill, Charles; Record, Sydne; Paciorek, Christopher J.; Dietze, Michael C.; Dawson, Andria; Matthes, Jaclyn; McLachlan, Jason S.; Williams, John W.

2016-01-01

EuroAmerican land-use and its legacies have transformed forest structure and composition across the United States (US). More accurate reconstructions of historical states are critical to understanding the processes governing past, current, and future forest dynamics. Here we present new gridded (8x8km) reconstructions of pre-settlement (1800s) forest composition and structure from the upper Midwestern US (Minnesota, Wisconsin, and most of Michigan), using 19th Century Public Land Survey System (PLSS), with estimates of relative composition, above-ground biomass, stem density, and basal area for 28 tree types. This mapping is more robust than past efforts, using spatially varying correction factors to accommodate sampling design, azimuthal censoring, and biases in tree selection.

Spectroscopic factor of the 7He ground state

International Nuclear Information System (INIS)

Beck, F.; Frekers, D.; Neumann-Cosel, P. von; Richter, A.; Ryezayeva, N.; Thompson, I.J.

2007-01-01

The neutron spectroscopic factor S n of the 7 He ground state is extracted from an R-matrix analysis of a recent measurement of the 7 Li(d, 2 He) 7 He reaction with good energy resolution. The width extracted from a deconvolution of the spectrum is Γ=183(22) keV (full width at half maximum, FWHM). The result S n =0.64(9) is slightly larger than predictions of recent 'ab initio' Green's function Monte Carlo and fermionic molecular dynamics calculations

Lower bounds for the ground states of He-isoelectronic series

International Nuclear Information System (INIS)

Fraga, Serafin

1981-01-01

A formulation, based on the concept of null local kinetic energy regions, has been developed for the determination of lower bounds for the ground state of a two-electron atom. Numerical results, obtained from Hartree-Fock functions, are presented for the elements He through Kr of the two-electron series

Variational calculation for the ground state of 12C

International Nuclear Information System (INIS)

Consoni, L.H.A.; Coelho, H.T.; Das, T.K.

1983-01-01

A variational calculation is done for the ground state of a 3α-particle system. Two simple trial wavefunctions are used and results are compared with an exact calculation done by the Hyperspherical Harmonic method. A modifed Ali-Bodmer potential for the α-α interaction is considered for all calculations. It is found that these simple wave functions can be very useful for phenomenological calculations. (Author) [pt

Ground state solutions for diffusion system with superlinear nonlinearity

Directory of Open Access Journals (Sweden)

Zhiming Luo

2015-03-01

where $z=(u,v\\colon\\mathbb{R}\\times\\mathbb{R}^{N}\\rightarrow\\mathbb{R}^{2}$, $b\\in C^{1}(\\mathbb{R}\\times\\mathbb{R}^{N}, \\mathbb{R}^{N}$ and $V(x\\in C(\\mathbb{R}^{N},\\mathbb{R}$. 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.

Photophysics of trioxatriangulenium ion. Electrophilic reactivity in the ground state and excited singlet state

DEFF Research Database (Denmark)

Reynisson, J.; Wilbrandt, R.; Brinck, V.

2002-01-01

. The physical and chemical properties of the excited singlet state of the trioxatriangulenium (TOTA(+)) carbenium ion are investigated by experimental and Computational means. The degeneracy of the lowest excited states is counteracted by Jahn-Teller-type distortion, which leads to vibronic broadening...... 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...... triphenylenes is studied separately. Phosphorescence spectra, triplet lifetimes, and triplet-triplet absorption spectra are provided. In the discussion, TOTA(+) is compared to the unsubstituted xanthenium ion and its 9-phenyl derivative with respect to the excited state properties....

First principles calculations using density matrix divide-and-conquer within the SIESTA methodology

International Nuclear Information System (INIS)

Cankurtaran, B O; Gale, J D; Ford, M J

2008-01-01

The density matrix divide-and-conquer technique for the solution of Kohn-Sham density functional theory has been implemented within the framework of the SIESTA methodology. Implementation details are provided where the focus is on the scaling of the computation time and memory use, in both serial and parallel versions. We demonstrate the linear-scaling capabilities of the technique by providing ground state calculations of moderately large insulating, semiconducting and (near-) metallic systems. This linear-scaling technique has made it feasible to calculate the ground state properties of quantum systems consisting of tens of thousands of atoms with relatively modest computing resources. A comparison with the existing order-N functional minimization (Kim-Mauri-Galli) method is made between the insulating and semiconducting systems

Density of photonic states in cholesteric liquid crystals

Science.gov (United States)

Dolganov, P. V.

2015-04-01

Density of photonic states ρ (ω ) , group vg, and phase vph velocity of light, and the dispersion relation between wave vector k , and frequency ω (k ) were determined in a cholesteric photonic crystal. A highly sensitive method (measurement of rotation of the plane of polarization of light) was used to determine ρ (ω ) in samples of different quality. In high-quality samples a drastic increase in ρ (ω ) near the boundaries of the stop band and oscillations related to Pendellösung beatings are observed. In low-quality samples photonic properties are strongly modified. The maximal value of ρ (ω ) is substantially smaller, and density of photonic states increases near the selective reflection band without oscillations in ρ (ω ) . Peculiarities of ρ (ω ) , vg, and ω (k ) are discussed. Comparison of the experimental results with theory was performed.

Electronic structure of the Fe2 molecule in the local-spin-density approximation

International Nuclear Information System (INIS)

Dhar, S.; Kestner, N.R.

1988-01-01

Ab initio self-consistent all-electron spin-polarized calculations have been performed for the ground-state properties of the Fe 2 molecule using the local-spin-density approximation. A Gaussian orbital basis is employed and all the two-electron integrals are evaluated analytically. The matrix elements of the exchange-correlation potential are computed numerically. The total energy, the binding energy, the equilibrium distance, vibrational frequency, and the ground-state configurations are reported and compared with other calculations and experimental results

Some fundamental properties of the ground state of atoms and molecules

International Nuclear Information System (INIS)

Lieb, E.H.

1986-01-01

This paper studies the ground states of atoms and molecules in quantum mechanics and reports on some mathematically rigourous results pertaining to the matter. The non-relativistic Hamiltonian for a molecule in the static nucleus approximation is presented along with notations

The ground-state energy of the ± J sping glass. A comparison of various biologically motivated algorithms

Science.gov (United States)

Gropengiesser, Uwe

1995-06-01

We compare various evlutionary strategies to determine the ground-state energy of the ± J spin glass. We show that the choice of different evolution laws is less important than a suitable treatment of the "free spins" of the system At least one combination of these strategies does not give the correct results, but the ground states of the other different strategies coincide. Therefore we are able to extrapolate the infinit-size ground-state energy for the square lattice to -1.401±0.0015 and for the simple cubic lattice to -1.786±0.004.

Ground-state thermodynamics of bistable redox-active donor-acceptor mechanically interlocked molecules.

Science.gov (United States)

Fahrenbach, Albert C; Bruns, Carson J; Cao, Dennis; Stoddart, J Fraser

2012-09-18

Fashioned through billions of years of evolution, biological molecular machines, such as ATP synthase, myosin, and kinesin, use the intricate relative motions of their components to drive some of life's most essential processes. Having control over the motions in molecules is imperative for life to function, and many chemists have designed, synthesized, and investigated artificial molecular systems that also express controllable motions within molecules. Using bistable mechanically interlocked molecules (MIMs), based on donor-acceptor recognition motifs, we have sought to imitate the sophisticated nanoscale machines present in living systems. In this Account, we analyze the thermodynamic characteristics of a series of redox-switchable [2]rotaxanes and [2]catenanes. Control and understanding of the relative intramolecular movements of components in MIMs have been vital in the development of a variety of applications of these compounds ranging from molecular electronic devices to drug delivery systems. These bistable donor-acceptor MIMs undergo redox-activated switching between two isomeric states. Under ambient conditions, the dominant translational isomer, the ground-state coconformation (GSCC), is in equilibrium with the less favored translational isomer, the metastable-state coconformation (MSCC). By manipulating the redox state of the recognition site associated with the GSCC, we can stimulate the relative movements of the components in these bistable MIMs. The thermodynamic parameters of model host-guest complexes provide a good starting point to rationalize the ratio of GSCC to MSCC at equilibrium. The bistable [2]rotaxanes show a strong correlation between the relative free energies of model complexes and the ground-state distribution constants (K(GS)). This relationship does not always hold for bistable [2]catenanes, most likely because of the additional steric and electronic constraints present when the two rings are mechanically interlocked with each other

Electromagnetic local density of states in graphene-covered porous silicon carbide

Energy Technology Data Exchange (ETDEWEB)

Zhou, Ting [Department of Physics, Nanchang University, Nanchang 330031 (China); Wang, Tong-Biao, E-mail: tbwang@ncu.edu.cn [Department of Physics, Nanchang University, Nanchang 330031 (China); Liao, Qing-Hua; Liu, Jiang-Tao; Yu, Tian-Bao [Department of Physics, Nanchang University, Nanchang 330031 (China); Liu, Nian-Hua [Institute for Advanced Study, Nanchang University, Nanchang 330031 (China)

2017-06-21

Surface phonon polariton supported by silicon carbide (SiC) can be strongly coupled with graphene plasmon in the graphene-covered SiC bulk. The spectrum of the electromagnetic local density of states exhibits two peaks whose positions can be tuned by the chemical potential of graphene. In this work, we study the electromagnetic local density of states in the proximity of a graphene-covered SiC with periodic hole arrays. The well-known peak from the coupling of surface polariton supported by SiC and graphene plasmon splits into two. With increased volume ratio of holes, one of the split peak shifts towards high frequencies, whereas the other moves towards low frequencies. The dependence of split-peak positions on the chemical potential and permittivity of filling materials in the holes are also investigated. This study offers another method of modulating the electromagnetic local density of states. - Highlights: • The electromagnetic local density of states in the proximity of graphene-covered anisotropic SiC is firstly studied. • The peak from resonance of surface phonon polaritons in the EM-LDOS spectrum can be split into two. • The split peaks can be tuned by chemical potential, filling factor, and filling materials. • Our results provide a new method to modulate the EM-LDOS.

Influence of mass-asymmetry and ground state spin on fission fragment angular distributions

International Nuclear Information System (INIS)

Thomas, R.G.; Biswas, D.C.; Saxena, A.; Pant, L.M.; Nayak, B.K.; Vind, R.P.; Sahu, P.K.; Sinha, Shrabani; Choudhury, R.K.

2001-01-01

The strong influence of the target or/and projectile ground state spin on the anomalously large anisotropies of fission fragments produced in the heavy-ion induced fission of actinide targets were reported earlier. Interestingly, all those systems studied were having a mass asymmetry greater than the Businaro-Gallone critical asymmetry and hence the presence of pre-equilibrium fission was unambiguously ruled out. The observed anisotropies were successfully explained using the ECD-K-States model. It is of interest to know the influence of the target/projectile ground state spin on systems having an entrance channel mass asymmetry less than the critical value where pre-equilibrium fission cannot be ignored. With this motivation we performed measurements of fission fragment angular distributions of the 16 O+ 235 U (spin=7/2) system

Study of polonium isotopes ground state properties by simultaneous atomic- and nuclear-spectroscopy

CERN Multimedia

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.

Organic electronic materials: Recent advances in the dft description of the ground and excited states using tuned range-separated hybrid functionals

KAUST Repository

Körzdörfer, Thomas

2014-11-18

Density functional theory (DFT) and its time-dependent extension (TD-DFT) are powerful tools enabling the theoretical prediction of the ground- and excited-state properties of organic electronic materials with reasonable accuracy at affordable computational costs. Due to their excellent accuracy-to-numerical-costs ratio, semilocal and global hybrid functionals such as B3LYP have become the workhorse for geometry optimizations and the prediction of vibrational spectra in modern theoretical organic chemistry. Despite the overwhelming success of these out-of-the-box functionals for such applications, the computational treatment of electronic and structural properties that are of particular interest in organic electronic materials sometimes reveals severe and qualitative failures of such functionals. Important examples include the overestimation of conjugation, torsional barriers, and electronic coupling as well as the underestimation of bond-length alternations or excited-state energies in low-band-gap polymers.In this Account, we highlight how these failures can be traced back to the delocalization error inherent to semilocal and global hybrid functionals, which leads to the spurious delocalization of electron densities and an overestimation of conjugation. The delocalization error for systems and functionals of interest can be quantified by allowing for fractional occupation of the highest occupied molecular orbital. It can be minimized by using long-range corrected hybrid functionals and a nonempirical tuning procedure for the range-separation parameter.We then review the benefits and drawbacks of using tuned long-range corrected hybrid functionals for the description of the ground and excited states of π-conjugated systems. In particular, we show that this approach provides for robust and efficient means of characterizing the electronic couplings in organic mixed-valence systems, for the calculation of accurate torsional barriers at the polymer limit, and for the

Thermodynamics as a Foundation for Density Functional Theory

International Nuclear Information System (INIS)

Argaman, Nathan

2014-01-01

Density Functional Theory (DFT) is the method of choice for an ever increasing number of electronic structure computations (recently reaching 30,000 publications per year). It was founded in the sixties on the basis of the Hohenberg-Kohn theorem and the Kohn-Sham equations, which were originally proved and derived for electronic ground states. Alternatively, one may use thermodynamics to derive DFT for finite-temperature ensembles, with the ground-state theory recovered in the zero temperature limit. Specifically, the transformation from chemical potential µ to electron number N as a free variable may be directly generalized to clarify how DFT uses the density distribution n(r), rather than the external potential v(r), to specify a particular inhomogeneous electronic system. Relating interacting and non-interacting systems with the same n(r) distribution, one recovers not only the Kohn-Sham formulation, but also the so-called adiabatic connection theorem, which gives an explicit expression for the exchange-correlation energy in terms of the 'exchangecorrelation hole.' This derivation has the advantage of being constructive, rather than being based on a reductio ad absurdum argument. It thus serves as an excellent basis for a discussion of the approximations which are inevitably introduced, including the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA)

Existence of ground state of an electron in the BDF approximation

Science.gov (United States)

Sok, Jérémy

2014-05-01

The Bogoliubov-Dirac-Fock (BDF) model allows us to describe relativistic electrons interacting with the Dirac sea. It can be seen as a mean-field approximation of Quantum Electrodynamics (QED) where photons are neglected. This paper treats the case of an electron together with the Dirac sea in the absence of any external field. Such a system is described by its one-body density matrix, an infinite rank, self-adjoint operator. The parameters of the model are the coupling constant α > 0 and the ultraviolet cut-off Λ > 0: we consider the subspace of squared integrable functions made of the functions whose Fourier transform vanishes outside the ball B(0, Λ). We prove the existence of minimizers of the BDF energy under the charge constraint of one electron and no external field provided that α, Λ-1 and α log(Λ) are sufficiently small. The interpretation is the following: in this regime the electron creates a polarization in the Dirac vacuum which allows it to bind. We then study the non-relativistic limit of such a system in which the speed of light tends to infinity (or equivalently α tends to zero) with αlog(Λ) fixed: after rescaling and translation the electronic solution tends to a Choquard-Pekar ground state.

Ground states and formal duality relations in the Gaussian core model

NARCIS (Netherlands)

Cohn, H.; Kumar, A.; Schürmann, A.

2009-01-01

We study dimensional trends in ground states for soft-matter systems. Specifically, using a high-dimensional version of Parrinello-Rahman dynamics, we investigate the behavior of the Gaussian core model in up to eight dimensions. The results include unexpected geometric structures, with surprising

Stability of the electroweak ground state in the Standard Model and its extensions

International Nuclear Information System (INIS)

Di Luzio, Luca; Isidori, Gino; Ridolfi, Giovanni

2016-01-01

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.

Stability of the electroweak ground state in the Standard Model and its extensions

Energy Technology Data Exchange (ETDEWEB)

Di Luzio, Luca, E-mail: diluzio@ge.infn.it [Dipartimento di Fisica, Università di Genova and INFN, Sezione di Genova, Via Dodecaneso 33, I-16146 Genova (Italy); Isidori, Gino [Department of Physics, University of Zürich, Winterthurerstrasse 190, CH-8057 Zürich (Switzerland); Ridolfi, Giovanni [Dipartimento di Fisica, Università di Genova and INFN, Sezione di Genova, Via Dodecaneso 33, I-16146 Genova (Italy)

2016-02-10

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.

Ground state properties of new element Z=113 and its alpha decay chain

International Nuclear Information System (INIS)

Tai Fei; Chen Dinghan; Xu Chang; Ren Zhongzhou

2005-01-01

The authors investigate the ground state properties of the new element 278 113 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. 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 278 113. The common points and differences among different models are compared and discussed. (author)

Density of states and magnetotransport in Weyl semimetals with long-range disorder

Science.gov (United States)

Pesin, D. A.; Mishchenko, E. G.; Levchenko, A.

2015-11-01

We study the density of states and magnetotransport properties of disordered Weyl semimetals, focusing on the case of a strong long-range disorder. To calculate the disorder-averaged density of states close to nodal points, we treat exactly the long-range random potential fluctuations produced by charged impurities, while the short-range component of disorder potential is included systematically and controllably with the help of a diagram technique. We find that, for energies close to the degeneracy point, long-range potential fluctuations lead to a finite density of states. In the context of transport, we discuss that a self-consistent theory of screening in magnetic field may conceivably lead to nonmonotonic low-field magnetoresistance.

Natural rubber/high density polyethylene/ground rubber composites vulcanized by gamma irradiation

International Nuclear Information System (INIS)

Shaltout, N.A.; Abou zeid, M.M.; Khalil, A.M.; El Miligy, A.A.

2010-01-01

Natural rubber (NR) was blended mechanically with 50 phr high density polyethylene (HDPE). the mechanical, physical and thermal properties of NR/HDPE blend and its composites with different contents of ground tire rubber (GTR) before and after exposure to gamma irradiation to various doses up to 250 kGy were studied. Also, the change in structure morphology of irradiated NR/HDPE blend as well as NR/HDPE/GTR composites was examined by scanning electron microscope (SEM). The results showed that the substitution of a part of virgin NR with GTR decreases the mechanical and physical properties but not to the extent of deterioration . However, it was found that the mechanical and physical properties were improved after gamma irradiation . Composite of NR/GTR/HDPE (75/25/50) showed good properties. Scanning electron microscope showed homogeneity between the irradiated composites ingredients.

Line list for the ground state of CaF

Science.gov (United States)

Hou, Shilin; Bernath, Peter F.

2018-05-01

The molecular potential energy function and electronic dipole moment function for the ground state of CaF were studied with MRCI, ACPF, and RCCSD(T) ab initio calculations. The RCCSD(T) potential function reproduces the experimental vibrational intervals to within ∼2 cm-1. The RCCSD(T) dipole moment at the equilibrium internuclear separation agrees well with the experimental value. Over a wide range of internuclear separations, far beyond the range associated with the observed spectra, the ab initio dipole moment functions are similar and highly linear. An extended Morse oscillator (EMO) potential function was also obtained by fitting the observed lines of the laboratory vibration-rotation and pure rotation spectra of the 40CaF X2Σ+ ground state. The fitted potential reproduces the observed transitions (v ≤ 8, N ≤ 121, Δv = 0, 1) within their experimental uncertainties. With this EMO potential and the RCCSD(T) dipole moment function, line lists for 40CaF, 42CaF, 43CaF, 44CaF, 46CaF, and 48CaF were computed for v ≤ 10, N ≤ 121, Δv = 0-10. The calculated emission spectra are in good agreement with an observed laboratory spectrum of CaF at a sample temperature of 1873 K.

Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.

Science.gov (United States)

Kowalczyk, Tim; Le, Khoa; Irle, Stephan

2016-01-12

We present an implementation of energies and gradients for the ΔDFTB method, an analogue of Δ-self-consistent-field density functional theory (ΔSCF) within density-functional tight-binding, for the lowest singlet excited state of closed-shell molecules. Benchmarks of ΔDFTB excitation energies, optimized geometries, Stokes shifts, and vibrational frequencies reveal that ΔDFTB provides a qualitatively correct description of changes in molecular geometries and vibrational frequencies due to excited-state relaxation. The accuracy of ΔDFTB Stokes shifts is comparable to that of ΔSCF-DFT, and ΔDFTB performs similarly to ΔSCF with the PBE functional for vertical excitation energies of larger chromophores where the need for efficient excited-state methods is most urgent. We provide some justification for the use of an excited-state reference density in the DFTB expansion of the electronic energy and demonstrate that ΔDFTB preserves many of the properties of its parent ΔSCF approach. This implementation fills an important gap in the extended framework of DFTB, where access to excited states has been limited to the time-dependent linear-response approach, and affords access to rapid exploration of a valuable class of excited-state potential energy surfaces.

Ground-state and isomeric-state cross sections for the {sup 138}Ce(n,2n){sup 137}Ce reaction from its threshold to 20 MeV

Energy Technology Data Exchange (ETDEWEB)

Luo, Junhua [Hexi Univ., Zhangye (China). Inst. of Theoretical Physics; Hexi Univ., Zhangye (China). School of Physics and Electromechanical Engineering; An, Li; Jiang, Li [Chinese Academy of Engineering Physics, Mianyang (China). Inst. of Nuclear Physics and Chemistry

2015-07-01

The cross sections of the {sup 138}Ce(n,2n){sup 137}Ce reactions and their isomeric cross section ratios σ{sub m}/σ{sub g} were measured at three neutron energies between 13.5 and 14.8 MeV using the activation technique. CeO{sub 2} samples and Nb monitor foils were activated together to determine the reaction cross section and the incident neutron flux. The monoenergetic neutron beams were formed via the {sup 3}H(d,n){sup 4}He reaction. The activities induced in the reaction products were measured using high-resolution γ-ray spectroscopy. The pure cross section of the ground-state was derived from the absolute cross section of the metastable state and the residual nuclear decay analysis. The cross sections were also estimated using the nuclear model code, TALYS-1.6 with different level density options at neutron energies varying from the reaction threshold to 20 MeV. Results are discussed and compared with the corresponding literature data.

Isotope effect with energy-dependent density of states and impurities

International Nuclear Information System (INIS)

Williams, P.J.; Carbotte, J.P.

1992-01-01

We have calculated the total isotope coefficient β in a model where there is energy-dependent structure in the electronic density of states. We model the structure with a simple Lorentzian. In our calculation, doping has the effect of shifting the Fermi level and broadening the structure in the density of states. We have treated the dopants both as normal and as magnetic impurities. The asymmetry observed in the experimental data is found in our results. However, the complete range of values observed is difficult to reproduce. We question also whether the shifts in Fermi level required in such models are reasonable

Local density approximation for a perturbative equation of state

International Nuclear Information System (INIS)

Astrakharchik, G. E.

2005-01-01

Knowledge of a series expansion of the equation of state provides a deep insight into the physical nature of a quantum system. Starting from a generic 'perturbative' equation of state of a homogeneous ultracold gas we make predictions for the properties of the gas in the presence of harmonic confinement. The local density approximation is used to obtain the chemical potential, total and release energies, Thomas-Fermi size, and density profile of a trapped system in three-, two-, and one-dimensional geometries. The frequencies of the lowest breathing modes are calculated using scaling and sum-rule approaches and could be used in an experiment as a high-precision tool for obtaining the expansion terms of the equation of state. The derived formalism is applied to dilute Bose and Fermi gases in different dimensions and to integrable one-dimensional models. The physical meaning of the expansion terms in a number of systems is discussed

Spectra of random operators with absolutely continuous integrated density of states

International Nuclear Information System (INIS)

Rio, Rafael del

2014-01-01

The structure of the spectrum of random operators is studied. It is shown that if the density of states measure of some subsets of the spectrum is zero, then these subsets are empty. In particular follows that absolute continuity of the integrated density of states implies singular spectra of ergodic operators is either empty or of positive measure. Our results apply to Anderson and alloy type models, perturbed Landau Hamiltonians, almost periodic potentials, and models which are not ergodic

Spectra of random operators with absolutely continuous integrated density of states

Energy Technology Data Exchange (ETDEWEB)

Rio, Rafael del, E-mail: delrio@iimas.unam.mx, E-mail: delriomagia@gmail.com [Departamento de Fisica Matematica, Instituto de Investigaciones en Matemáticas Aplicadas y en Sistemas, Universidad Nacional Autónoma de México, C.P. 04510, México D.F. (Mexico)

2014-04-15

The structure of the spectrum of random operators is studied. It is shown that if the density of states measure of some subsets of the spectrum is zero, then these subsets are empty. In particular follows that absolute continuity of the integrated density of states implies singular spectra of ergodic operators is either empty or of positive measure. Our results apply to Anderson and alloy type models, perturbed Landau Hamiltonians, almost periodic potentials, and models which are not ergodic.

Ground beetles (Coleoptera, Carabidae of the Hanford Nuclear Site in south-central Washington State

Directory of Open Access Journals (Sweden)

Chris Looney

2014-04-01

Full Text Available In this paper we report on ground beetles (Coleoptera: Carabidae collected from the Hanford Nuclear Reservation and Hanford National Monument (together the Hanford Site, which is located in south-central Washington State. The Site is a relatively undisturbed relict of the shrub-steppe habitat present throughout much of the western Columbia Basin before the westward expansion of the United States. Species, localities, months of capture, and capture method are reported for field work conducted between 1994 and 2002. Most species were collected using pitfall traps, although other capture methods were employed. Trapping results indicate the Hanford Site supports a diverse ground beetle community, with over 90% of the 92 species captured native to North America. Four species collected during the study period are newly recorded for Washington State: Bembidion diligens Casey, Calosoma obsoletum Say, Pseudaptinus rufulus (LeConte, and Stenolophus lineola (Fabricius. Based on these data, the Site maintains a diverse ground beetle fauna and, due to its size and diversity of habitats, is an important repository of shrub-steppe biodiversity.

Momentum density of hcp and liquid helium-4 by inelastic neutron scattering

International Nuclear Information System (INIS)

Hilleke, R.O.

1983-01-01

A measurement of the momentum density in hcp and liquid 4 He by inelastic neutron scattering is reported. Using the Low Resolution Medium Energy Chopper Spectrometer at the Intense Pulsed Neutron Source at Argonne National Laboratory, momentum transfers in the range 12 to 22.5 A -1 were attained. At these momentum transfers, the momentum density of the sample is related to the dynamic structure factor by the impulse approximation. The measured momentum distribution is Gaussian and the kinetic energy is larger than proposed by existing theories. Data were taken on two solid samples, the first was a 19.45 cm 3 /mole hcp solid, the second was 18.20 cm 3 /mole; both solid samples were maintained at 1.70 K during data collection. Data were also taken on a liquid sample with a molar volume of 18.20 cm 3 /mole at 4.00 K. At 1.70 K the two solid samples are essentially in their ground states so that the measurement is of the ground state momentum density. The liquid sample was included to see if the difference between the liquid and solid momentum density at the same molar volume was observable

Identification of Raman peaks of high-Tc cuprates in normal state through density of states

International Nuclear Information System (INIS)

Bishoyi, K.C.; Rout, G.C.; Behera, S.N.

2007-01-01

We present a microscopic theory to explain and identify the Raman spectral peaks of high-T c cuprates R 2-x M x CuO 4 in the normal state. We used electronic Hamiltonian prescribed by Fulde in presence of anti-ferromagnetism. Phonon interaction to the hybridization between the conduction electrons of the system and the f-electrons has been incorporated in the calculation. The phonon spectral density is calculated by the Green's function technique of Zubarev at zero wave vector and finite (room) temperature limit. The four Raman active peaks (P 1 -P 4 ) representing the electronic states of the atomic sub-systems of the cuprate system are identified by the calculated quasi-particle energy bands and electron density of states (DOS). The effect of interactions on these peaks are also explained

XES studies of density of states of high temperature superconductors

Science.gov (United States)

Jasiolek, Gabriel

1991-01-01

X-ray emission spectroscopic studies concerning the superconducting crystals, thin films, and ceramics of the Y-Ba-Cu-O, Tm-Ba-Cu-O, Bi-Sr-Ca-Cu-O, Bi-Pb-Sr-Ca-Cu-O, and Tl-Ba-Ca-Cu-O types are presented. The contributions of the 13d(9)L, 13d(10)L, 13d(10)LL, and 13d(10)L(2) configurations, where L denotes a ligand hole at the oxygen orbitals in the spectroscopic pattern of these superconductors are discussed. An attempt to connect the x-ray 'as registered' Cu L(alpha) emission spectra with the density of states close to the Fermi level, considering an influence of the CuL3 absorption edge, is presented. The corrected intensity distributions below the Fermi level are found to correspond to the theoretical density of states. Furthermore, an approach to the average valence of copper basing on the account of the self-absorption and fluorescence effects and on the configurations listed above is shown. The average valence of copper in the materials investigated is estimated to lie in the range of +2.10 to 2.32 when the formal trivalent copper is considered as that characterized by the 13d(9)L configuration. The density of states at the Fermi level was estimated to be 2.4 states/eV-cell for a Bi-Sr-Ca-Cu-O crystal and 3.6 states/eV-cell for a Tl-Ba-Ca-CU-O ceramic.

Non-local ground-state functional for quantum spin chains with translational broken symmetry

Energy Technology Data Exchange (ETDEWEB)

Libero, Valter L.; Penteado, Poliana H.; Veiga, Rodrigo S. [Universidade de Sao Paulo (IFSC/USP), Sao Carlos, SP (Brazil). Inst. de Fisica

2011-07-01

Full text. Thanks to the development and use of new materials with special doping, it becomes relevant the study of Heisenberg spin-chains with broken translational symmetry, induced for instance by finite-size effects, bond defects or by impurity spin in the chain. The exact numerical results demands huge computational efforts, due to the size of the Hilbert space involved and the lack of symmetry to exploit. Density Functional Theory (DFT) has been considered a simple alternative to obtain ground-state properties for such systems. Usually, DFT starts with a uniform system to build the correlation energy and after implement a local approximation to construct local functionals. Based on our prove of the Hohenberg-Kohn theorem for Heisenberg models, and in order to describe more realistic models, we have recently developed a non-local exchange functional for the ground-state energy of quantum-spin chains. A alternating-bond chain is used to obtain the correlation energy and a local unit-cell approximation - LUCA, is defined in the context of DFT. The alternating chain is a good starting point to construct functionals since it is intrinsically non-homogeneous, therefore instead of the usual local approximation (like LDA for electronic systems) we need to introduce an approximation based upon a unit cell concept, that renders a non-local functional in the bond exchange interaction. The agreement with exact numerical data (obtained only for small chains, although the functional can be applied for chains with arbitrary size) is significantly better than in our previous local formulation, even for chains with several ferromagnetic or antiferromagnetic bond defects. These results encourage us to extend the concept of LUCA for chains with alternating-spin magnitudes. We also have constructed a non-local functional based on an alternating-spin chain, instead of a local alternating-bond, using spin-wave-theory. Because of its non-local nature, this functional is expected to

Non-local ground-state functional for quantum spin chains with translational broken symmetry

International Nuclear Information System (INIS)

Libero, Valter L.; Penteado, Poliana H.; Veiga, Rodrigo S.

2011-01-01

Full text. Thanks to the development and use of new materials with special doping, it becomes relevant the study of Heisenberg spin-chains with broken translational symmetry, induced for instance by finite-size effects, bond defects or by impurity spin in the chain. The exact numerical results demands huge computational efforts, due to the size of the Hilbert space involved and the lack of symmetry to exploit. Density Functional Theory (DFT) has been considered a simple alternative to obtain ground-state properties for such systems. Usually, DFT starts with a uniform system to build the correlation energy and after implement a local approximation to construct local functionals. Based on our prove of the Hohenberg-Kohn theorem for Heisenberg models, and in order to describe more realistic models, we have recently developed a non-local exchange functional for the ground-state energy of quantum-spin chains. A alternating-bond chain is used to obtain the correlation energy and a local unit-cell approximation - LUCA, is defined in the context of DFT. The alternating chain is a good starting point to construct functionals since it is intrinsically non-homogeneous, therefore instead of the usual local approximation (like LDA for electronic systems) we need to introduce an approximation based upon a unit cell concept, that renders a non-local functional in the bond exchange interaction. The agreement with exact numerical data (obtained only for small chains, although the functional can be applied for chains with arbitrary size) is significantly better than in our previous local formulation, even for chains with several ferromagnetic or antiferromagnetic bond defects. These results encourage us to extend the concept of LUCA for chains with alternating-spin magnitudes. We also have constructed a non-local functional based on an alternating-spin chain, instead of a local alternating-bond, using spin-wave-theory. Because of its non-local nature, this functional is expected to

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.

Equilibrium states and ground state of two-dimensional fluid foams

International Nuclear Information System (INIS)

Graner, F.; Jiang, Y.; Janiaud, E.; Flament, C.

2001-01-01

We study the equilibrium energies of two-dimensional (2D) noncoarsening fluid foams, which consist of bubbles with fixed areas. The equilibrium states correspond to local minima of the total perimeter. We present a theoretical derivation of energy minima; experiments with ferrofluid foams, which can be either highly distorted, locally relaxed, or globally annealed; and Monte Carlo simulations using the extended large-Q Potts model. For a dry foam with small size variance we develop physical insight and an electrostatic analogy, which enables us to (i) find an approximate value of the global minimum perimeter, accounting for (small) area disorder, the topological distribution, and physical boundary conditions; (ii) conjecture the corresponding pattern and topology: small bubbles sort inward and large bubbles sort outward, topological charges of the same signs ''repel'' while charges of the opposite signs ''attract;'' (iii) define local and global markers to determine directly from an image how far a foam is from its ground state; (iv) conjecture that, in a local perimeter minimum at prescribed topology, the pressure distribution and thus the edge curvature are unique. Some results also apply to 3D foams

Regional analysis of ground and above-ground climate

Science.gov (United States)

1981-12-01

The regional suitability of underground construction as a climate control technique is discussed with reference to (1) a bioclimatic analysis of long term weather data for 29 locations in the United States to determine appropriate above ground climate control techniques, (2) a data base of synthesized ground temperatures for the coterminous United States, and (3) monthly dew point ground temperature comparisons for identifying the relative likelihood of condensation from one region to another. It is concluded that the suitability of Earth tempering as a practice and of specific Earth sheltered design stereotypes varies geographically; while the subsurface almost always provides a thermal advantage on its own terms when compared to above ground climatic data, it can, nonetheless, compromise the effectiveness of other, regionally more important climate control techniques. Reviews of above and below ground climate mapping schemes related to human comfort and architectural design, and detailed description of a theoretical model of ground temperature, heat flow, and heat storage in the ground are included. Strategies of passive climate control are presented in a discussion of the building bioclimatic analysis procedure which has been applied in a computer analysis of 30 years of weather data for each of 20 locations in the United States.

Regional analysis of ground and above-ground climate

Energy Technology Data Exchange (ETDEWEB)

1981-12-01

The regional suitability of underground construction as a climate control technique is discussed with reference to (1) a bioclimatic analysis of long-term weather data for 29 locations in the United States to determine appropriate above ground climate control techniques, (2) a data base of synthesized ground temperatures for the coterminous United States, and (3) monthly dew point ground temperature comparisons for identifying the relative likelihood of condensation from one region to another. It is concluded that the suitability of earth tempering as a practice and of specific earth-sheltered design stereotypes varies geographically; while the subsurface almost always provides a thermal advantage on its own terms when compared to above ground climatic data, it can, nonetheless, compromise the effectiveness of other, regionally more important climate control techniques. Also contained in the report are reviews of above and below ground climate mapping schemes related to human comfort and architectural design, and detailed description of a theoretical model of ground temperature, heat flow, and heat storage in the ground. Strategies of passive climate control are presented in a discussion of the building bioclimatic analysis procedure which has been applied in a computer analysis of 30 years of weather data for each of 29 locations in the United States.

Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories

International Nuclear Information System (INIS)

Nakatsuji, H.

1979-01-01

The SAC and SAC CI theories are formulated for actual calculations of singlet ground states and their excited states of arbitrary spin multiplicity. Approximations are considered for the variational methods since time-consuming terms are involved. The results of test calculations for singlet states have shown, with much smaller numbers of variables (sizes of the matrices involved), excellent agreement with the full CI and close-to-full CI results. This shows the utility of the SAC theory for ground states and especially of the SAC CI theory for excited states, since the slow convergence of the CI theory is much more critical for excited states than for ground states. (Auth.)

Unveiling the chemistry of interstellar CH. Spectroscopy of the 2 THz N = 2 ← 1 ground state line

Science.gov (United States)

Wiesemeyer, H.; Güsten, R.; Menten, K. M.; Durán, C. A.; Csengeri, T.; Jacob, A. M.; Simon, R.; Stutzki, J.; Wyrowski, F.

2018-04-01

Context. The methylidyne radical CH is commonly used as a proxy for molecular hydrogen in the cold, neutral phase of the interstellar medium. The optical spectroscopy of CH is limited by interstellar extinction, whereas far-infrared observations provide an integral view through the Galaxy. While the HF ground state absorption, another H2 proxy in diffuse gas, frequently suffers from saturation, CH remains transparent both in spiral-arm crossings and high-mass star forming regions, turning this light hydride into a universal surrogate for H2. However, in slow shocks and in regions dissipating turbulence its abundance is expected to be enhanced by an endothermic production path, and the idea of a "canonical" CH abundance needs to be addressed. Aim. The N = 2 ← 1 ground state transition of CH at λ149 μm has become accessible to high-resolution spectroscopy thanks to the German Receiver for Astronomy at Terahertz Frequencies (GREAT) aboard the Stratospheric Observatory for Infrared Astronomy (SOFIA). Its unsaturated absorption and the absence of emission from the star forming regions makes it an ideal candidate for the determination of column densities with a minimum of assumptions. Here we present an analysis of four sightlines towards distant Galactic star forming regions, whose hot cores emit a strong far-infrared dust continuum serving as background signal. Moreover, if combined with the sub-millimeter line of CH at λ560 μm , environments forming massive stars can be analyzed. For this we present a case study on the "proto-Trapezium" cluster W3 IRS5. Methods: While we confirm the global correlation between the column densities of HF and those of CH, both in arm and interarm regions, clear signposts of an over-abundance of CH are observed towards lower densities. However, a significant correlation between the column densities of CH and HF remains. A characterization of the hot cores in the W3 IRS5 proto-cluster and its envelope demonstrates that the sub

Determination of ground and excited state dipole moments of dipolar laser dyes by solvatochromic shift method.

Science.gov (United States)

Patil, S K; Wari, M N; Panicker, C Yohannan; Inamdar, S R

2014-04-05

The absorption and fluorescence spectra of three medium sized dipolar laser dyes: coumarin 478 (C478), coumarin 519 (C519) and coumarin 523 (C523) have been recorded and studied comprehensively in various solvents at room temperature. The absorption and fluorescence spectra of C478, C519 and C523 show a bathochromic and hypsochromic shifts with increasing solvent polarity indicate that the transitions involved are π→π(∗) and n→π(∗). Onsager radii determined from ab initio calculations were used in the determination of dipole moments. The ground and excited state dipole moments were evaluated by using solvatochromic correlations. It is observed that the dipole moment values of excited states (μe) are higher than corresponding ground state values (μg) for the solvents studied. The ground and excited state dipole moments of these probes computed from ab initio calculations and those determined experimentally are compared and the results are discussed. Copyright © 2013 Elsevier B.V. All rights reserved.

Ground-water recharge in the arid and semiarid southwestern United States

Science.gov (United States)

Stonestrom, David A.; Constantz, Jim; Ferré, Ty P.A.; Leake, Stanley A.

2007-01-01

Ground-water recharge in the arid and semiarid southwestern United States results from the complex interplay of climate, geology, and vegetation across widely ranging spatial and temporal scales. Present-day recharge tends to be narrowly focused in time and space. Widespread water-table declines accompanied agricultural development during the twentieth century, demonstrating that sustainable ground-water supplies are not guaranteed when part of the extracted resource represents paleorecharge. Climatic controls on ground-water recharge range from seasonal cycles of summer monsoonal and winter frontal storms to multimillennial cycles of glacial and interglacial periods. Precipitation patterns reflect global-scale interactions among the oceans, atmosphere, and continents. Large-scale climatic influences associated with El Niño and Pacific Decadal Oscillations strongly, but irregularly, control weather in the study area, so that year-to-year variations in precipitation and ground-water recharge are large and difficult to predict. Proxy data indicate geologically recent periods of naturally occurring multidecadal droughts unlike any in the modern instrumental record. Any anthropogenically induced climate change will likely reduce ground-water recharge through diminished snowpack at higher elevations. Future changes in El Niño and monsoonal patterns, both crucial to precipitation in the study area, are highly uncertain in current models. Current land-use modifications influence ground-water recharge through vegetation, irrigation, and impermeable area. High mountain ranges bounding the study area—the San Bernadino Mountains and Sierra Nevada to the west, and the Wasatch and southern Colorado Rocky Mountains to the east—provide external geologic controls on ground-water recharge. Internal geologic controls stem from tectonic processes that led to numerous, variably connected alluvial-filled basins, exposure of extensive Paleozoic aquifers in mountainous recharge

Density of states measurements in a p-i-n solar cell

Energy Technology Data Exchange (ETDEWEB)

Crandall, R.S.; Wang, Q. [National Renewable Energy Lab., Golden, CO (United States)

1996-05-01

The authors describe results of density of states (DOS) profiling in p-i-n solar-cell devices using drive-level capacitance (DLC) techniques. Near the p-i interface the defect density is high, decreasing rapidly into the interior, reaching low values in the central region of the cell, and rising rapidly again at the n-i interface. They show that the states in the central region are neutral dangling-bond defects, whereas those near the interfaces with the doped layers are charged dangling bonds.

Engineering an all-optical route to ultracold molecules in their vibronic ground state

OpenAIRE

Koch, Christiane P.; Moszynski, Robert

2008-01-01

We propose an improved photoassociation scheme to produce ultracold molecules in their vibronic ground state for the generic case where non-adiabatic effects facilitating transfer to deeply bound levels are absent. Formation of molecules is achieved by short laser pulses in a Raman-like pump-dump process where an additional near-infrared laser field couples the excited state to an auxiliary state. The coupling due to the additional field effectively changes the shape of the excited state pote...

Nonequilibrium relaxations within the ground-state manifold in the antiferromagnetic Ising model on a triangular lattice.

Science.gov (United States)

Kim, Eunhye; Lee, Sung Jong; Kim, Bongsoo

2007-02-01

We present an extensive Monte Carlo simulation study on the nonequilibrium kinetics of triangular antiferromagnetic Ising model within the ground state ensemble which consists of sectors, each of which is characterized by a unique value of the string density p through a dimer covering method. Building upon our recent work [Phys. Rev. E 68, 066127 (2003)] where we considered the nonequilibrium relaxation observed within the dominant sector with p=2/3, we here focus on the nonequilibrium kinetics within the minor sectors with psimple scaling behavior A(t)=A(t/tau(A)(p)), where the time scale tau(A)(p) shows a power-law divergence with vanishing p as tau(A)(p) approximately p(-phi) with phi approximately or equal to 4. These features can be understood in terms of random walk nature of the fluctuations of the strings within the typical separation between neighboring strings.

A novel chalcone-analogue as an optical sensor based on ground and excited states intramolecular charge transfer: A combined experimental and theoretical study

International Nuclear Information System (INIS)

Fayed, Tarek A.

2006-01-01

Steady-state absorption and emission spectroscopic techniques as well as semiempirical quantum calculations at the AM1 and ZINDO/S levels have been used to investigate the intramolecular charge transfer (ICT) behaviour of a novel chalcone namely; 1-(2-pyridyl)-5-(4-dimethylaminophenyl)-penta-2,4-diene-1-one, DMAC. The ground state DMAC has a significant ICT character and a great sensitivity to the hydrogen bond donating ability of the medium as reflected from the change of the absorption spectra in pure and mixed organic solvents. On the other hand, its excited singlet state exhibits high ICT characters as manifested by the drastic solvatochromic effects. These results are consistent with the data of charge density calculations in both the ground and excited state, which indicates enhancement of the charge transfer from the dimethyl-amino group to the carbonyl oxygen upon excitation. Also, the dipole moment calculations indicates a highly dipolar excited singlet state (Δμ eg = 15.5 D). The solvent dependence of the fluorescence quantum yield of DMAC was interpreted on the basis of positive and negative solvatokinetic as well as the hydrogen bonding effects. Incorporation of the 2-pyridyl group in the chemical structure of the present DMAC led to design of a potential optical sensor for probing acidity of the medium and metal cations such as Zn 2+ , Cd 2+ and Hg 2+ . This was concluded from the high acidochromic and metallochromic behaviour of DMAC on adding such cations to its acetonitrile solutions

Study of a Quantum Dot in an Excited State

Science.gov (United States)

Slamet, Marlina; Sahni, Viraht

We have studied the first excited singlet state of a quantum dot via quantal density functional theory (QDFT). The quantum dot is represented by a 2D Hooke's atom in an external magnetostatic field. The QDFT mapping is from an excited singlet state of this interacting system to one of noninteracting fermions in a singlet ground state. The results of the study will be compared to (a) the corresponding mapping from a ground state of the quantum dot and (b) to the similar mapping from an excited singlet state of the 3D Hooke's atom.

Continuity of Integrated Density of States - Independent Randomness

Indian Academy of Sciences (India)