arXiv subjects

Manish Jain

Publications and source records attributed to Manish Jain.

77 records · Page 5Linked to original sources

arXiv2012

Demonstration of zero optical backscattering from single nanoparticles

We present the first experimental demonstration of zero backscattering from nanoparticles at op- tical frequencies as originally discussed by Kerker et. al. [M. Kerker, D. Wang, and C. Giles, J. Opt. Soc. A 73, 765 (1983)]. GaAs pillars were fabricated on a fused silica substrate and the spectrum of the backscattered radiation was measured in the wavelength range 600-1000 nm. Suppression of backscattering occurred at ~725 nm, agreeing with calculations based on the discrete dipole approximation. Particles with zero backscattering provide new functionality for metamaterials and optical antennas.

physics.optics↗

arXiv2012

BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures

BerkeleyGW is a massively parallel computational package for electron excited-state properties that is based on the many-body perturbation theory employing the ab initio GW and GW plus Bethe-Salpeter equation methodology. It can be used in conjunction with many density-functional theory codes for ground-state properties, including PARATEC, PARSEC, Quantum ESPRESSO, OCTOPUS and SIESTA. The package can be used to compute the electronic and optical properties of a wide variety of material systems from bulk semiconductors and metals to nanostructured materials and molecules. The package scales to 10,000's of CPUs and can be used to study systems containing up to 100's of atoms.

cond-mat.mtrl-sci↗

arXiv2012

Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach

Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the large number of empty orbitals required to converge the electron self energy. We propose a scheme to reduce the summation over empty states by the use of a modified static-remainder approximation, which is simple to implement and yields accurate self energies for both bulk and molecular systems requiring a small fraction of the typical number of empty orbitals.

cond-mat.mtrl-sci↗

arXiv2012

First-principles calculations of the electronic structure of open-shell condensed matter systems

We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure require a precise knowledge of the self energy and, in particular, its poles. We achieve this by constructing the self energy from appropriately chosen mean-field theories on a fine frequency grid. We apply our method to a two-site Hubbard model, several molecules and the negatively charged nitrogen-vacancy defect in diamond, and obtain good agreement with experiment and other high-level theories.

cond-mat.mtrl-sci↗

arXiv2011

Quasiparticle Excitations and Charge Transition Levels of Oxygen Vacancies in Hafnia

We calculate the quasiparticle defect states and charge transition levels of oxygen vacancies in monoclinic hafnia. The charge transition levels, although they are thermodynamic quantities, can be critically dependent on the band gap owing to localized defect states. These quasiparticle defect level effects are treated using the first principle GW approximation to the self energy. We show that the quality and reliability of the results may be evaluated by calculating the same transition level via two physical paths and that it is important to include the necessary electrostatic corrections in a supercell calculation. Contrary to many previous reports, the oxygen vacancies in monoclinic hafnia are found to be a positive U center, where U is the defect electron addition energy. We identify a physical partitioning of U in terms of an electronic and structural relaxation part.

cond-mat.mtrl-sci↗