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News

Quasiparticle band structure and optical properties of hexagonal-YMnO3

Sat 01 October 2016
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We use the first principles methods to study the electronic structure and optical properties of G-type anti-ferromagnetic hexagonal-YMnO3. Ground state properties of this material were calculated within density functional theory (DFT) using the DFT + U formalism. We calculated the quasiparticle band structure of this material using many body perturbation ...

Charge Transport in Dendrimer Melts Using Multiscale Modeling Simulation

Thu 01 September 2016
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We present a theoretical calculation of the charge carrier mobility in two different dendrimeric melt systems (dendritic phenylazomethine with a triphenyl amine core and dendritic carbazole with cyclic phenylazomethine as the core), which have recently been reported1 to increase the efficiency of dye-sensitized solar cells by interface modification. Our mobility ...

First-principles investigation of cubic BaRuO3: A Hund's metal

Wed 24 August 2016
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A first-principles investigation of cubic BaRuO3, by combining density functional theory with dynamical mean-field theory and a hybridization expansion continuous time quantum Monte Carlo solver, has been carried out. Nonmagnetic calculations with appropriately chosen on-site Coulomb repulsion U and Hund’s exchange J for single-particle dynamics and static susceptibility ...

Efficient Computation of the Hartree–Fock Exchange in Real-Space with Projection Operators

Wed 15 June 2016
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We describe an efficient projection-based real-space implementation of the nonlocal single-determinant exchange operator. Through a matrix representation of the projected operator, we show that this scheme works equally well for both occupied and virtual states. Our scheme reaches a speedup of 2 orders of magnitude and has no significant loss ...

Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets

Mon 15 February 2016
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We use a real-space high order finite difference method is to analyze the effect of spherical domain size on the Hartree-Fock (and density functional theory) virtual eigenstates. We show the domain size dependence of both positive and negative virtual eigenvalues of the Hartree-Fock equations for small molecules. We demonstrate that ...

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