Image-charge induced localization of molecular orbitals at metal-molecule interfaces: Self-consistent GW calculations

Quasiparticle (QP) wave functions, also known as Dyson orbitals, extend the concept of single-particle states to interacting electron systems. Here we employ many-body perturbation theory in the GW approximation to calculate the QP wave functions for a semi-empirical model describing a $\pi$-conjugated molecular wire in contact with a metal surface. We find that image charge effects pull the frontier molecular orbitals toward the metal surface while orbitals with higher or lower energy are pushed away. This affects both the size of the energetic image charge shifts and the coupling of the individual orbitals to the metal substrate. Full diagonalization of the QP equation and, to some extent, self-consistency in the GW self-energy, is important to describe the effect which is not captured by standard density functional theory or Hartree-Fock. These results should be important for the understanding and theoretical modeling of electron transport across metal-molecule interfaces.Comment: 7 pages, 6 figure

Multiple solutions of coupled-cluster equations for PPP model of [10]annulene

Multiple (real) solutions of the CC equations (corresponding to the CCD, ACP and ACPQ methods) are studied for the PPP model of [10]annulene, C_{10}H_{10}. The long-range electrostatic interactions are represented either by the Mataga--Nishimoto potential, or Pople's R^{-1} potential. The multiple solutions are obtained in a quasi-random manner, by generating a pool of starting amplitudes and applying a standard CC iterative procedure combined with Pulay's DIIS method. Several unexpected features of these solutions are uncovered, including the switching between two CCD solutions when moving between the weakly and strongly correlated regime of the PPP model with Pople's potential.Comment: 5 pages, 4 figures, RevTeX

Electron-electron interaction effects on optical excitations in semiconducting single-walled carbon nanotubes

We report correlated-electron calculations of optically excited states in ten semiconducting single-walled carbon nanotubes with a wide range of diameters. Optical excitation occurs to excitons whose binding energies decrease with the increasing nanotube diameter, and are smaller than the binding energy of an isolated strand of poly-(paraphenylene vinylene). The ratio of the energy of the second optical exciton polarized along the nanotube axis to that of the lowest exciton is smaller than the value predicted within single-particle theory. The experimentally observed weak photoluminescence is an intrinsic feature of semiconducting nanotubes, and is consequence of dipole-forbidden excitons occurring below the optical exciton.Comment: 5 pages, 3 figures, To appear in PR

Planetary Image Geometry Library

The Planetary Image Geometry (PIG) library is a multi-mission library used for projecting images (EDRs, or Experiment Data Records) and managing their geometry for in-situ missions. A collection of models describes cameras and their articulation, allowing application programs such as mosaickers, terrain generators, and pointing correction tools to be written in a multi-mission manner, without any knowledge of parameters specific to the supported missions. Camera model objects allow transformation of image coordinates to and from view vectors in XYZ space. Pointing models, specific to each mission, describe how to orient the camera models based on telemetry or other information. Surface models describe the surface in general terms. Coordinate system objects manage the various coordinate systems involved in most missions. File objects manage access to metadata (labels, including telemetry information) in the input EDRs and RDRs (Reduced Data Records). Label models manage metadata information in output files. Site objects keep track of different locations where the spacecraft might be at a given time. Radiometry models allow correction of radiometry for an image. Mission objects contain basic mission parameters. Pointing adjustment ("nav") files allow pointing to be corrected. The object-oriented structure (C++) makes it easy to subclass just the pieces of the library that are truly mission-specific. Typically, this involves just the pointing model and coordinate systems, and parts of the file model. Once the library was developed (initially for Mars Polar Lander, MPL), adding new missions ranged from two days to a few months, resulting in significant cost savings as compared to rewriting all the application programs for each mission. Currently supported missions include Mars Pathfinder (MPF), MPL, Mars Exploration Rover (MER), Phoenix, and Mars Science Lab (MSL). Applications based on this library create the majority of operational image RDRs for those missions. A Java wrapper around the library allows parts of it to be used from Java code (via a native JNI interface). Future conversions of all or part of the library to Java are contemplated

Research in the effective implementation of guidance computers with large scale arrays Interim report

Functional logic character implementation in breadboard design of NASA modular compute

Algorithms, Automation, and News

This special issue examines the growing importance of algorithms and automation in the gathering, composition, and distribution of news. It connects a long line of research on journalism and computation with scholarly and professional terrain yet to be explored. Taken as a whole, these articles share some of the noble ambitions of the pioneering publications on ‘reporting algorithms’, such as a desire to see computing help journalists in their watchdog role by holding power to account. However, they also go further, firstly by addressing the fuller range of technologies that computational journalism now consists of: from chatbots and recommender systems, to artificial intelligence and atomised journalism. Secondly, they advance the literature by demonstrating the increased variety of uses for these technologies, including engaging underserved audiences, selling subscriptions, and recombining and re-using content. Thirdly, they problematize computational journalism by, for example, pointing out some of the challenges inherent in applying AI to investigative journalism and in trying to preserve public service values. Fourthly, they offer suggestions for future research and practice, including by presenting a framework for developing democratic news recommenders and another that may help us think about computational journalism in a more integrated, structured manner

Data Portraits and Intermediary Topics: Encouraging Exploration of Politically Diverse Profiles

In micro-blogging platforms, people connect and interact with others. However, due to cognitive biases, they tend to interact with like-minded people and read agreeable information only. Many efforts to make people connect with those who think differently have not worked well. In this paper, we hypothesize, first, that previous approaches have not worked because they have been direct -- they have tried to explicitly connect people with those having opposing views on sensitive issues. Second, that neither recommendation or presentation of information by themselves are enough to encourage behavioral change. We propose a platform that mixes a recommender algorithm and a visualization-based user interface to explore recommendations. It recommends politically diverse profiles in terms of distance of latent topics, and displays those recommendations in a visual representation of each user's personal content. We performed an "in the wild" evaluation of this platform, and found that people explored more recommendations when using a biased algorithm instead of ours. In line with our hypothesis, we also found that the mixture of our recommender algorithm and our user interface, allowed politically interested users to exhibit an unbiased exploration of the recommended profiles. Finally, our results contribute insights in two aspects: first, which individual differences are important when designing platforms aimed at behavioral change; and second, which algorithms and user interfaces should be mixed to help users avoid cognitive mechanisms that lead to biased behavior.Comment: 12 pages, 7 figures. To be presented at ACM Intelligent User Interfaces 201

Fortran 90 implementation of the Hartree-Fock approach within the CNDO/2 and INDO models

Despite the tremendous advances made by the ab initio theory of electronic structure of atoms and molecules, its applications are still not possible for very large systems. Therefore, semi-empirical model Hamiltonians based on the zero-differential overlap (ZDO) approach such as the Pariser-Parr-Pople, CNDO, INDO, etc. provide attractive, and computationally tractable, alternatives to the ab initio treatment of large systems. In this paper we describe a Fortran 90 computer program developed by us, that uses CNDO/2 and INDO methods to solve Hartree-Fock(HF) equation for molecular systems. The INDO method can be used for the molecules containing the first-row atoms, while the CNDO/2 method is applicable to those containing both the first-, and the second-row, atoms. We have paid particular attention to computational efficiency while developing the code, and, therefore, it allows us to perform calculations on large molecules such as C_60 on small computers within a matter of seconds. Besides being able to compute the molecular orbitals and total energies, our code is also able to compute properties such as the electric dipole moment, Mulliken population analysis, and linear optical absorption spectrum of the system. We also demonstrate how the program can be used to compute the total energy per unit cell of a polymer. The applications presented in this paper include small organic and inorganic molecules, fullerene C_60, and model polymeric systems, viz., chains containing alternating boron and nitrogen atoms (BN chain), and carbon atoms (C chain).Comment: 29 pages, 3 figures, to appear in Computer Physics Communication

Density-matrix functional theory of the Hubbard model: An exact numerical study

A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy functional W, which is expressed as the sum of Hartree-Fock energy and the correlation energy E_C. Exact results are obtained for E_C of the Hubbard model on various periodic lattices. The functional dependence of E_C is analyzed by varying the number of sites, band filling and lattice structure. The infinite one-dimensional chain and one-, two-, or three-dimensional finite clusters with periodic boundary conditions are considered. The properties of E_C are discussed in the limits of weak and strong electronic correlations, as well as in the crossover region. Using an appropriate scaling we observe a pseudo-universal behavior which suggests that the correlation energy of extended systems could be obtained quite accurately from finite cluster calculations. Finally, the behavior of E_C for repulsive (U>0) and attractive (U<0) interactions are contrasted.Comment: Phys. Rev. B (1999), in pres