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Maximally localized Wannier functions: Theory and applications

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      Abstract

      The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection between the Bloch and Wannier representations is realized by families of transformations in a continuous space of unitary matrices, carrying a large degree of arbitrariness. Since 1997, methods have been developed that allow one to iteratively transform the extended Bloch orbitals of a first-principles calculation into a unique set of maximally localized Wannier functions, accomplishing the solid-state equivalent of constructing localized molecular orbitals, or "Boys orbitals" as previously known from the chemistry literature. These developments are reviewed here, and a survey of the applications of these methods is presented. This latter includes a description of their use in analyzing the nature of chemical bonding, or as a local probe of phenomena related to electric polarization and orbital magnetization. Wannier interpolation schemes are also reviewed, by which quantities computed on a coarse reciprocal-space mesh can be used to interpolate onto much finer meshes at low cost, and applications in which Wannier functions are used as efficient basis functions are discussed. Finally the construction and use of Wannier functions outside the context of electronic-structure theory is presented, for cases that include phonon excitations, photonic crystals, and cold-atom optical lattices.

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      Topological Insulators

       ,   (2011)
      Topological insulators are electronic materials that have a bulk band gap like an ordinary insulator, but have protected conducting states on their edge or surface. The 2D topological insulator is a quantum spin Hall insulator, which is a close cousin of the integer quantum Hall state. A 3D topological insulator supports novel spin polarized 2D Dirac fermions on its surface. In this Colloquium article we will review the theoretical foundation for these electronic states and describe recent experiments in which their signatures have been observed. We will describe transport experiments on HgCdTe quantum wells that demonstrate the existence of the edge states predicted for the quantum spin Hall insulator. We will then discuss experiments on Bi_{1-x}Sb_x, Bi_2 Se_3, Bi_2 Te_3 and Sb_2 Te_3 that establish these materials as 3D topological insulators and directly probe the topology of their surface states. We will then describe exotic states that can occur at the surface of a 3D topological insulator due to an induced energy gap. A magnetic gap leads to a novel quantum Hall state that gives rise to a topological magnetoelectric effect. A superconducting energy gap leads to a state that supports Majorana fermions, and may provide a new venue for realizing proposals for topological quantum computation. We will close by discussing prospects for observing these exotic states, a well as other potential device applications of topological insulators.
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        Unified Approach for Molecular Dynamics and Density-Functional Theory

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          Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

          Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
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            Author and article information

            Journal
            22 December 2011
            2012-05-12
            1112.5411 10.1103/RevModPhys.84.1419

            http://arxiv.org/licenses/nonexclusive-distrib/1.0/

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            Rev. Mod. Phys. 84, 1419 (2012)
            62 pages. Accepted for publication in Reviews of Modern Physics
            cond-mat.mtrl-sci

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