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Screened Coulomb U of Localized Electrons in Solids Peihong Zhang, SUNY at Buffalo, DMR 0946404

Screened Coulomb U of Localized Electrons in Solids Peihong Zhang, SUNY at Buffalo, DMR 0946404.

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Screened Coulomb U of Localized Electrons in Solids Peihong Zhang, SUNY at Buffalo, DMR 0946404

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  1. Screened Coulomb U of Localized Electrons in SolidsPeihong Zhang, SUNY at Buffalo, DMR 0946404 Strongly correlated materials (SCM) host a wide variety of exotic and technologically important properties, and, at the same time, pose some of the most difficult challenges to condensed matter theorists. The electronic structure of SCM is characterized by a set of partially filled narrow bands, typically derived from strongly localized atomic d or f states. The screened Coulomb energy (U) of these localized electrons, often used as an adjustable parameter, is recognized as one of the most important characteristic energy scales in these materials. We have developed a combined MLWF and cRPA approach to calculating the screened Coulomb U for localized electrons in solids. We have also demonstrated the applications of this new development to a broad range of systems. [PRB 85, 045132 (2012); JAP 111, 063709 (2012); PRB 84, 075127 (2011). ] Schematics of the developed package (upper); the quasiparticle band gaps of Cu based multinary semiconductors for photovoltaic applications (lower).

  2. High Performance Computing Software as a ServicePeihong Zhang, SUNY at Buffalo, DMR 0946404 What is Software-As-A-Service? Software and its associated data are hosted centrally and are accessed by a thin client (normally a web browser) over the Internet. Undergraduate student Giuseppe Passuci participated in the development of an interactive interface that enables users to do electronic structure calculations using Quantum Espresso from a web browser. This work is carried out in collaboration with the HPC2 project (http://aretha.ccr.buffalo.edu/) and with the help from Dr. Alisa Neeman at CCR, UB.

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