Tensor coupling and pseudospin symmetry in nuclei

In this work we study the contribution of the isoscalar tensor coupling to the realization of pseudospin symmetry in nuclei. Using realistic values for the tensor coupling strength, we show that this coupling reduces noticeably the pseudospin splittings, especially for single-particle levels near the Fermi surface. By using an energy. decomposition of the pseudospin energy splittings, we show that the changes in these splittings come mainly through the changes induced in the lower radial wave function for the low-lying pseudospin partners and through changes in the expectation value of the pseudospin-orbit coupling term for surface partners. This allows us to confirm the conclusion already reached in previous studies, namely that the pseudospin symmetry in nuclei is of a dynamical nature.

Gap solitons in a model of a superfluid fermion gas in optical lattices

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Spontaneous symmetry breaking of Bose-Fermi mixtures in double-well potentials

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

UNITARY POLE APPROXIMATION FOR THE COULOMB-PLUS-YAMAGUCHI POTENTIAL AND APPLICATION TO A 3-BODY BOUND-STATE CALCULATION

The unitary pole approximation is used to construct a separable representation for a potential U which consists of a Coulomb repulsion plus an attractive potential of the Yamaguchi type. The exact bound-state wave function is employed. U is chosen as the potential which binds the proton in the 1d5/2 single-particle orbit in F-17. Using the separable representation derived for U, and assuming a separable Yamaguchi potential to describe the 1d5/2 neutron in O-17, the energies and wave functions of the ground state (1+) and the lowest 0+ state of F-18 are calculated in the Gore-plus-two-nucleons model solving the Faddeev equations.

Scales, Universality and Finite-Range Correction in Three-body Systems

The scale invariance manifested by the weakly-bound Efimov states implies that all the Efimov spectrum can be merged in a single scaling function. By considering this scaling function, the ratio between two consecutive energy levels, E3 (N+1) and E3 (N), can be obtained from a two-body low-energy observable (usually the scattering length a), given in units of the three-body energy level N. The zero-ranged scaling function is improved by incorporating finite range corrections in first order of r0/a (r0 is the potential effective range). The critical condition for three-identical bosons in s-wave, when the excited E3 (N+1) state disappears in the 2 + 1 threshold, is given by √E2/E3 (N) ≈ 0.38+0.12(r0/a). © 2012 Springer-Verlag.

A Combined Study of the Pion's Static Properties and form Factors

We study consistently the pion's static observables and the elastic and γ* γ → π0 transition form factors within a light-front model. Consistency requires that all calculations are performed within a given model with the same and single adjusted length or mass-scale parameter of the associated pion bound-state wave function. Our results agree well with all extent data including recent Belle data on the γ* γ → π0 form factor at large q2, yet the BaBar data on this transition form factor resists a sensible comparison. We relax the initial constraint on the bound-state wave function and show the BaBar data can partially be accommodated. This, however, comes at the cost of a hard elastic form factor not in agreement with experiment. Moreover, the pion charge radius is about 40 % smaller than its experimentally determined value. It is argued that a decreasing charge radius produces an ever harder form factor with a bound-state amplitude difficultly reconcilable with soft QCD. We also discuss why vector dominance type models for the photon-quark vertex, based on analyticity and crossing symmetry, are unlikely to reproduce the litigious transition form factor data. © 2013 Springer-Verlag Wien.

Anderson localization and momentum-space entanglement

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Bridging hydraulic diffusivity from aquifer to particle-size scale: a study on loess sediments from southwest Hungary

In situ megascale hydraulic diffusivities (D) of a confined loess aquifer were estimated at various scales (10 <= L <= 1500 m) by a finite difference model, and laboratory microscale diffusivities of a loess sample by empirical formulas. A scatter plot reveals that D fits to a single power function of L, providing that microscale diffusivities are assigned to L = 1 m and that differences in diffusivity observed between micro- and megascales are assigned to medium heterogeneity appraised by variations in the curvature and slope of natural hydraulic head waves propagating through the aquifer. Subsequently, a general power relationship between D and L is defined where the base and exponent terms stand for the aquifer storage capability under a confined regime of flow, for the microscale hydraulic conductivity and specific yield of loess, and for the changes in curvature and slope of hydraulic head waves relative to values defined at unit scale.[GRAPHICS]Editor Z.W. Kundzewicz

On the Deactivation Mechanisms of Adenine-Thymine Base Pair

In this contribution, the multiconfigurational second-order perturbation theory method based on a complete active space reference wave function (CASSCF/CASPT2) is applied to study all possible single and double proton/hydrogen transfers between the nucleobases in the adenine-thymine (AT) base pair, analyzing the role of excited states with different nature [localized (LE) and charge transfer (CT)] and considering concerted as well as step-wise mechanisms. According to the findings, once the lowest excited states, localized in adenine, are populated during UV irradiation of the Watson-Crick base pair, the proton transfer in the N-O bridge does not require high energy in order to populate a CT state. The latter state will immediately relax toward a crossing with the ground state, which will funnel the system to either the canonical structure or the imino-enol tautomer. The base pair is also capable of repairing itself easily since the imino-enol species is unstable to thermal conversion.

Strahlungsbegleitete Pion-Photoproduktion am Proton

Im Jahre 1997 wurden von Tatischeff et al. bei der Reaktion p p -> X p pi+ resonanzartige Zustände im Spektrum der invarianten Masse des fehlenden Nukleons X bei M = 1004, 1044 und 1094 MeV gefunden. In einem zweiten Experiment von Filkov et al. beobachtete man bei der Reaktion p d -> p p X Resonanzstrukturen bei M = 966, 986 und 1003 MeV. Solche exotischen Resonanzen widersprechen etablierten Nukleonenmodellen, die die Delta(1232)-Resonanz als ersten Anregungszustand beschreiben. Zur Deutung der beobachteten Strukturen wurden Quarkcluster-Modelle mit und ohne Farb-Magnet-Wechselwirkungen entwickelt. Lvov et al. zweifelten die experimentellen Ergebnisse an, da keine Strukturen in den Daten zur reellen Comptonstreuung gefunden wurden. Als Gegenargument wurde von Kobushkin vorgeschlagen, dass diese Resonanzen eine total-antisymmetrische Spin-Flavour-Wellenfunktion haben und nur der N-2Gamma-Zerfall erlaubt wäre. In dieser Arbeit wurde die Reaktion g p -> X pi+ -> n g g pi+ zur Suche nach diesen exotischen Resonanzen verwendet. Die Daten wurden parallel zur Messung der Pion-Polarisierbarkeiten am Mainzer Beschleuniger MAMI genommen. Durch Bremsstrahlung der Elektronen an einer Radiatorfolie wurden reelle Photonen erzeugt, deren Energie von der A2-Photonenmarkierungsanlage (Glasgow-Tagger) bestimmt wurde. Als Protontarget wurde ein 10 cm langes Flüssigwasserstoff-Target verwendet. Geladene Reaktionsprodukte wurden unter Vorwärtswinkeln Theta < 20 Grad bezüglich der Strahlachse in einer Vieldraht-Proportionalkammer nachgewiesen, während Photonen im Spektrometer TAPS mit 526 BaF2-Kristallen unter Polarwinkeln Theta > 60 Grad detektiert wurden. Zum Nachweis von Neutronen stand ein Flugzeitdetektor mit insgesamt 111 Einzelmodulen zur Verfügung. Zum Test der Analysesoftware und des experimentellen Aufbaus wurden zusätzlich die Reaktionskanäle g p -> p pi0 und g p -> n pi0 pi+ ausgewertet. Für die Ein-Pion-Produktion wurden differentielle Wirkungsquerschnitte unter Rückwärtswinkeln bestimmt und mit theoretischen Modellen und experimentellen Werten verglichen. Für den Kanal g p -> n pi0 pi+ wurden Spektren invarianter Massen für verschiedene Teilchenkombinationen ermittelt und mit einer Simulation verglichen. Die Daten legen nahe, dass die Reaktion hauptsächlich über eine Anregung der Delta0(1232)-Resonanz verläuft. Bei der Suche nach exotischen Resonanzen wurden keine statistisch signifikanten Strukturen gefunden. Es wurden Obergrenzen für den differentiellen Wirkungsquerschnitt ermittelt.

Simulations of charge transport in organic compounds

To aid the design of organic semiconductors, we study the charge transport properties of organic liquid crystals, i.e. hexabenzocoronene and carbazole macrocycle, and single crystals, i.e. rubrene, indolocarbazole and benzothiophene derivatives (BTBT, BBBT). The aim is to find structure-property relationships linking the chemical structure as well as the morphology with the bulk charge carrier mobility of the compounds. To this end, molecular dynamics (MD) simulations are performed yielding realistic equilibrated morphologies. Partial charges and molecular orbitals are calculated based on single molecules in vacuum using quantum chemical methods. The molecular orbitals are then mapped onto the molecular positions and orientations, which allows calculation of the transfer integrals between nearest neighbors using the molecular orbital overlap method. Thus we obtain realistic transfer integral distributions and their autocorrelations. In case of organic crystals the differences between two descriptions of charge transport, namely semi-classical dynamics (SCD) in the small polaron limit and kinetic Monte Carlo (KMC) based on Marcus rates, are studied. The liquid crystals are investigated solely in the hopping limit. To simulate the charge dynamics using KMC, the centers of mass of the molecules are mapped onto lattice sites and the transfer integrals are used to compute the hopping rates. In the small polaron limit, where the electronic wave function is spread over a limited number of neighboring molecules, the Schroedinger equation is solved numerically using a semi-classical approach. The results are compared for the different compounds and methods and, where available, with experimental data. The carbazole macrocycles form columnar structures arranged on a hexagonal lattice with side chains facing inwards, so columns can closely approach each other allowing inter-columnar and thus three-dimensional transport. When taking only intra-columnar transport into account, the mobility is orders of magnitude lower than in the three-dimensional case. BTBT is a promising material for solution-processed organic field-effect transistors. We are able to show that, on the time-scales of charge transport, static disorder due to slow side chain motions is the main factor determining the mobility. The resulting broad transfer integral distributions modify the connectivity of the system but sufficiently many fast percolation paths remain for the charges. Rubrene, indolocarbazole and BBBT are examples of crystals without significant static disorder. The high mobility of rubrene is explained by two main features: first, the shifted cofacial alignment of its molecules, and second, the high center of mass vibrational frequency. In comparsion to SCD, only KMC based on Marcus rates is capable of describing neighbors with low coupling and of taking static disorder into account three-dimensionally. Thus it is the method of choice for crystalline systems dominated by static disorder. However, it is inappropriate for the case of strong coupling and underestimates the mobility of well-ordered crystals. SCD, despite its one-dimensionality, is valuable for crystals with strong coupling and little disorder. It also allows correct treatment of dynamical effects, such as intermolecular vibrations of the molecules. Rate equations are incapable of this, because simulations are performed on static snapshots. We have thus shown strengths and weaknesses of two state of the art models used to study charge transport in organic compounds, partially developed a program to compute and visualize transfer integral distributions and other charge transport properties, and found structure-mobility relations for several promising organic semiconductors.

Cyclobutadiene automerization and rotation of ethylene: Energetics of the barriers by using Spin-polarized wave functions

Spin-projected spin polarized Møller–Plesset and spin polarized coupled clusters calculations have been made to estimate the cyclobutadiene automerization, the ethylene torsion barriers in their ground state, and the gap between the singlet and triplet states of ethylene. The results have been obtained optimizing the geometries at MP4 and/or CCSD levels, by an extensive Gaussian basis set. A comparative analysis with more complex calculations, up to MP5 and CCSDTQP, together with others from the literature, have also been made, showing the efficacy of using spin-polarized wave functions as a reference wave function for Møller–Plesset and coupled clusters calculations, in such problems.

Towards Accurate and Efficient Description of Excited States

Thesis (Ph.D.)--University of Washington, 2016-06

Double Hybrid Functionals and the Π-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF Methods

Predicting accurate bond length alternations (BLAs) in long conjugated oligomers has been a significant challenge for electronic-structure methods for many decades, made particularly important by the close relationships between BLA and the rich optoelectronic properties of π-delocalized systems. Here, we test the accuracy of recently developed, and increasingly popular, double hybrid (DH) functionals, positioned at the top of Jacobs Ladder of DFT methods of increasing sophistication, computational cost, and accuracy, due to incorporation of MP2 correlation energy. Our test systems comprise oligomeric series of polyacetylene, polymethineimine, and polysilaacetylene up to six units long. MP2 calculations reveal a pronounced shift in BLAs between the 6-31G(d) basis set used in many studies of BLA to date and the larger cc-pVTZ basis set, but only modest shifts between cc-pVTZ and aug-cc-pVQZ results. We hence perform new reference CCSD(T)/cc-pVTZ calculations for all three series of oligomers against which we assess the performance of several families of DH functionals based on BLYP, PBE, and TPSS, along with lower-rung relatives including global- and range-separated hybrids. Our results show that DH functionals systematically improve the accuracy of BLAs relative to single hybrid functionals. xDH-PBE0 (N4 scaling using SOS-MP2) emerges as a DH functional rivaling the BLA accuracy of SCS-MP2 (N5 scaling), which was found to offer the best compromise between computational cost and accuracy the last time the BLA accuracy of DFT- and wave function-based methods was systematically investigated. Interestingly, xDH-PBE0 (XYG3), which differs to other DHs in that its MP2 term uses PBE0 (B3LYP) orbitals that are not self-consistent with the DH functional, is an outlier of trends of decreasing average BLA errors with increasing fractions of MP2 correlation and HF exchange.

Insulator-to-metal transition in vanadium supersaturated silicon: variable-range hopping and Kondo effect signatures

We report the observation of the insulator-to-metal transition in crystalline silicon samples supersaturated with vanadium. Ion implantation followed by pulsed laser melting and rapid resolidification produce high quality single-crystalline silicon samples with vanadium concentrations that exceed equilibrium values in more than 5 orders of magnitude. Temperature-dependent analysis of the conductivity and Hall mobility values for temperatures from 10K to 300K indicate that a transition from an insulating to a metallic phase is obtained at a vanadium concentration between 1.1 × 10^(20) and 1.3 × 10^(21) cm^(−3) . Samples in the insulating phase present a variable-range hopping transport mechanism with a Coulomb gap at the Fermi energy level. Electron wave function localization length increases from 61 to 82 nm as the vanadium concentration increases in the films, supporting the theory of impurity band merging from delocalization of levels states. On the metallic phase, electronic transport present a dispersion mechanism related with the Kondo effect, suggesting the presence of local magnetic moments in the vanadium supersaturated silicon material.