Generalized gradient approximations (GGA's) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other…
Computational Physics
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From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high density. For the ground state, they lead to…
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This paper deals with the ground state of an interacting electron gas in an external potential v(r). It is proved that there exists a universal functional of the density, Fn(r), independent of v(r), such that the expression Ev(r)n(r)dr+Fn(r) has as…
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A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions…
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In this review, recent developments in the fabrication and understanding of the electronic properties of graphene nanostructures are discussed. After a brief overview of the structure of graphene and the two-dimensional transport properties, the…
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Graphene is a rapidly rising star on the horizon of materials science and condensed-matter physics. This strictly two-dimensional material exhibits exceptionally high crystal and electronic quality, and, despite its short history, has already…
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We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulays DIIS method (direct inversion in the iterative subspace) to…
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This article reviews the electronic and transport properties of carbon nanotubes. The focus is mainly theoretical, but when appropriate the relation with experimental results is mentioned. While simple band-folding arguments will be invoked to…
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This article describes recent technical developments that have made the total-energy pseudopotential the most powerful ab initio quantum-mechanical modeling method presently available. In addition to presenting technical details of the…
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A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff radius fixed, even for large cutoff radii. Novel features are that the…
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An exact stochastic simulation of the Schroedinger equation for charged bosons and fermions has been used to calculate the correlation energies, to locate the transitions to their respective crystal phases at zero temperature within 10%, and to…
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We present a simple procedure to generate first-principles norm-conserving pseudopotentials, which are designed to be smooth and therefore save computational resources when used with a plane-wave basis. We found that these pseudopotentials are…
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Electrical current can be completely spin polarized in a class of materials known as half-metals, as a result of the coexistence of metallic nature for electrons with one spin orientation and insulating nature for electrons with the other. Such…
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We measured the elastic properties and intrinsic breaking strength of free-standing monolayer graphene membranes by nanoindentation in an atomic force microscope. The force-displacement behavior is interpreted within a framework of nonlinear elastic…
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Coupled biological and chemical systems, neural networks, social interacting species, the Internet and the World Wide Web, are only a few examples of systems composed by a large number of highly interconnected dynamical units. The first approach to…
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THE synthesis of molecular carbon structures in the form of C60 and other fullerenes 1 has stimulated intense interest in the structures accessible to graphitic carbon sheets. Here I report the preparation of a new type of finite carbon structure…
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The identification of BACE-1, a key enzyme in the production of Amyloid-β (Aβ) peptides, generated by the proteolytic processing of amyloid precursor protein, was a major advance in the field of Alzheimer's disease as this pathology is characterized…
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This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of Sao Paulo at Sao Carlos, Brazil, and at the VIII'th Summer School on Electronic Structure of the Brazilian Physical…
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A correlation-energy formula due to Colle and Salvetti Theor. Chim. Acta 37, 329 (1975), in which the correlation energy density is expressed in terms of the electron density and a Laplacian of the second-order Hartree-Fock density matrix, is…
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Ph.D. StudentUniversità degli Studi di Trento - University of Trento -
Ph.D. StudentMax-Planck Institute for the Physics of Complex Systems -
Ph.D. StudentETH Zurich -
Ph.D. StudentInstituto de Fisica - Universidade Federal do Rio Grande do Sul -
Post DocLondon, United Kingdom