Construction of Wannier functions from localized atomic-like orbitals

The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different ways. One possibility is to use the projector-operator techniques, which pick up a set of trial atomic orbitals and project them onto the given Hilbert space. Another possibility is to employ the downfolding method, which eliminates the high-energy part of the spectrum and incorporates all related to it properties into the energy-dependence of an effective Hamiltonian. We show that by modifying the high-energy part of the spectrum of the original Hamiltonian $\hat{H}$, which is rather irrelevant to the construction of WFs in the low-energy part of the spectrum, these two methods can be formulated in an absolutely exact and identical form, so that the main difference between them is reduced to the choice of the trial orbitals. Concerning the latter part of the problem, we argue that an optimal choice for trial orbitals can be based on the maximization of the site-diagonal part of the density matrix. The main idea is illustrated for a simple toy model, consisting of only two bands, as well as for a more realistic example of $t_{2g}$ bands in V$_2$O$_3$. An analogy with the search of the ground state of a many-electron system is also discussed.Comment: 13 pages, 6 figure

Measuring the quantum statistics of an atom laser beam

We propose and analyse a scheme for measuring the quadrature statistics of an atom laser beam using extant optical homodyning and Raman atom laser techniques. Reversal of the normal Raman atom laser outcoupling scheme is used to map the quantum statistics of an incoupled beam to an optical probe beam. A multimode model of the spatial propagation dynamics shows that the Raman incoupler gives a clear signal of de Broglie wave quadrature squeezing for both pulsed and continuous inputs. Finally, we show that experimental realisations of the scheme may be tested with existing methods via measurements of Glauber's intensity correlation function.Comment: 4 pages, 3 figure

Analysis of \u3cem\u3eBromus Inermis\u3c/em\u3e Populations Using Amplified Fragment Length Polymorphism Markers to Identify Duplicate Accessions

The temperate grass germplasm collection maintained at the USDA, ARS Western Regional Plant Introduction Station (WRPIS) in Pullman, Washington, consists of more than 18,000 accessions. Passport and collection data suggest that some of these accessions are duplicates, and their maintenance unnecessarily drains limited resources. The objective of this study was to use Amplified Fragment Length Polymorphism (AFLP) marker analysis on 4 populations of smooth bromegrass, Bromus inermis Leyss. subsp. inermis `Manchar ́, a cross-pollinated perennial grass, to determine if the genetic variation among them was significant. If not, then maintaining separate populations would be unnecessary

First-principle Wannier functions and effective lattice fermion models for narrow-band compounds

We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal (TM) oxides: SrVO$_3$, YTiO$_3$, V$_2$O$_3$, and Y$_2$Mo$_2$O$_7$. It consists of three parts, starting from LDA. (i) construction of the kinetic energy Hamiltonian using downfolding method. (ii) solution of an inverse problem and construction of the Wannier functions (WFs) for the given kinetic energy Hamiltonian. (iii) calculation of screened Coulomb interactions in the basis of \textit{auxiliary} WFs, for which the kinetic-energy term is set to be zero. The last step is necessary in order to avoid the double counting of the kinetic-energy term, which is included explicitly into the model. The screened Coulomb interactions are calculated in a hybrid scheme. First, we evaluate the screening caused by the change of occupation numbers and the relaxation of the LMTO basis functions, using the conventional constraint-LDA approach, where all matrix elements of hybridization involving the TM $d$ orbitals are set to be zero. Then, we switch on the hybridization and evaluate the screening associated with the change of this hybridization in RPA. The second channel of screening is very important, and results in a relatively small value of the effective Coulomb interaction for isolated $t_{2g}$ bands. We discuss details of this screening and consider its band-filling dependence, frequency dependence, influence of the lattice distortion, proximity of other bands, and the dimensionality of the model Hamiltonian.Comment: 35 pages, 25 figure

Symmetry-based approach to electron-phonon interactions in graphene

We use the symmetries of monolayer graphene to write a set of constraints that must be satisfied by any electron-phonon interaction hamiltonian. The explicit solution as a series expansion in the momenta gives the most general, model-independent couplings between electrons and long wavelength acoustic and optical phonons. As an application, the possibility of describing elastic strains in terms of effective electromagnetic fields is considered in detail, with an emphasis on group theory conditions and the role of time reversal symmetry.Comment: 11 pages, 1 figure. Treatment of ripples in suspended graphene sheets included. Revised journal version with improved presentation and two new appendice

Lattice Distortion and Magnetism of 3d-t2gt_{2g} Perovskite Oxides

Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of first-principles electronic structure calculations. First, we derive parameters of the effective Hubbard-type Hamiltonian for the isolated $t_{2g}$ bands using newly developed downfolding method for the kinetic-energy part and a hybrid approach, based on the combination of the random-phase approximation and the constraint local-density approximation, for the screened Coulomb interaction part. Then, we solve the obtained Hamiltonian using a number of techniques, including the mean-field Hartree-Fock (HF) approximation, the second-order perturbation theory for the correlation energy, and a variational superexchange theory. Even though the crystal-field splitting is not particularly large to quench the orbital degrees of freedom, the crystal distortion imposes a severe constraint on the form of the possible orbital states, which favor the formation of the experimentally observed magnetic structures in YTiO$_3$, YVO_, and LaVO$_3$ even at the HF level. Beyond the HF approximation, the correlations effects systematically improve the agreement with the experimental data. Using the same type of approximations we could not reproduce the correct magnetic ground state of LaTiO$_3$. However, we expect that the situation may change by systematically improving the level of approximations for dealing with the correlation effects.Comment: 30 pages, 17 figures, 8 tables, high-quality figures are available via e-mai

Fingerprints of Spin-Orbital Physics in Crystalline O2_2

The alkali hyperoxide KO$_2$ is a molecular analog of strongly-correlated systems, comprising of orbitally degenerate magnetic O$_2^-$ ions. Using first-principles electronic structure calculations, we set up an effective spin-orbital model for the low-energy \textit{molecular} orbitals and argue that many anomalous properties of KO$_2$ replicate the status of its orbital system in various temperature regimes.Comment: 4 pages, 2 figures, 1 tabl

Computational Topology Techniques for Characterizing Time-Series Data

Topological data analysis (TDA), while abstract, allows a characterization of time-series data obtained from nonlinear and complex dynamical systems. Though it is surprising that such an abstract measure of structure - counting pieces and holes - could be useful for real-world data, TDA lets us compare different systems, and even do membership testing or change-point detection. However, TDA is computationally expensive and involves a number of free parameters. This complexity can be obviated by coarse-graining, using a construct called the witness complex. The parametric dependence gives rise to the concept of persistent homology: how shape changes with scale. Its results allow us to distinguish time-series data from different systems - e.g., the same note played on different musical instruments.Comment: 12 pages, 6 Figures, 1 Table, The Sixteenth International Symposium on Intelligent Data Analysis (IDA 2017

Violence against female sex workers in Karnataka state, south India: impact on health, and reductions in violence following an intervention program.

ABSTRACT: BACKGROUND: Violence against female sex workers (FSWs) can impede HIV prevention efforts and contravenes their human rights. We developed a multi-layered violence intervention targeting policy makers, secondary stakeholders (police, lawyers, media), and primary stakeholders (FSWs), as part of wider HIV prevention programming involving >60,000 FSWs in Karnataka state. This study examined if violence against FSWs is associated with reduced condom use and increased STI/HIV risk, and if addressing violence against FSWs within a large-scale HIV prevention program can reduce levels of violence against them. METHODS: FSWs were randomly selected to participate in polling booth surveys (PBS 2006-2008; short behavioural questionnaires administered anonymously) and integrated behavioural-biological assessments (IBBAs 2005-2009; administered face-to-face). RESULTS: 3,852 FSWs participated in the IBBAs and 7,638 FSWs participated in the PBS. Overall, 11.0% of FSWs in the IBBAs and 26.4% of FSWs in the PBS reported being beaten or raped in the past year. FSWs who reported violence in the past year were significantly less likely to report condom use with clients (zero unprotected sex acts in previous month, 55.4% vs. 75.5%, adjusted odds ratio (AOR) 0.4, 95% confidence interval (CI) 0.3 to 0.5, p < 0.001); to have accessed the HIV intervention program (ever contacted by peer educator, 84.9% vs. 89.6%, AOR 0.7, 95% CI 0.4 to 1.0, p = 0.04); or to have ever visited the project sexual health clinic (59.0% vs. 68.1%, AOR 0.7, 95% CI 0.6 to 1.0, p = 0.02); and were significantly more likely to be infected with gonorrhea (5.0% vs. 2.6%, AOR 1.9, 95% CI 1.1 to 3.3, p = 0.02). By the follow-up surveys, significant reductions were seen in the proportions of FSWs reporting violence compared with baseline (IBBA 13.0% vs. 9.0%, AOR 0.7, 95% CI 0.5 to 0.9 p = 0.01; PBS 27.3% vs. 18.9%, crude OR 0.5, 95% CI 0.4 to 0.5, p < 0.001). CONCLUSIONS: This program demonstrates that a structural approach to addressing violence can be effectively delivered at scale. Addressing violence against FSWs is important for the success of HIV prevention programs, and for protecting their basic human rights