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International Conference on Algorithms and Applications for Excited State Electronic Structure Theories
Excited state electronic structure theory condensed matter physics
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2016/7/22
Excited state electronic structure theory is one of the most active research fields in condensed matter physics and quantum chemistry, and plays a critical role in understanding electronic and optical...
Studies of the Electronic Structure of Metallocene-based Second-order Non-linear Optical Dyes
Electronic Structure Metallocene Second-order Non linear Optical Dyes
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2016/5/23
This paper describes a simple orbital picture for understanding the optical transitions and the second-order nonlinear optical response of metallocene-based chromophores of the form metallocene-(pi-br...
The Electronic Structure of the Chromophore in Green Fluorescent Protein (GFP)
Electronic Structure Chromophore Green Fluorescent Protein GFP
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2016/5/23
The chromophore responsible for the fluorescence from Green Fluorescent Protein (GFP) of the jelly fish Aequorea Victoria1,2 is formed in an autocatalytic, posttranslational cyclization and oxidation ...
Electronic structure of solid nitromethane:Effects of high pressure and molecular vacancies
Electronic structure solid nitromethane high pressure and molecular vacancies
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2015/10/16
The combined effect of pressure and molecular vacancies on the atomic structure and electronic properties of solid nitromethane, a prototypical energetic material, is studied at zero temperature.The s...
FAST ALGORITHM FOR EXTRACTING THE DIAGONAL OF THE INVERSE MATRIX WITH APPLICATION TO THE ELECTRONIC STRUCTURE ANALYSIS OF METALLIC SYSTEMS
Diagonal extraction hierarchical Schur complement electronic structure calculation
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2015/7/14
We propose an algorithm for extracting the diagonal of the inverse matrices arising from electronic structure calculation. The proposed algorithm uses a hierarchical decomposition ofthe computational ...
A FAST PARALLEL ALGORITHM FOR SELECTED INVERSION OF STRUCTURED SPARSE MATRICES WITH APPLICATION TO 2D ELECTRONIC STRUCTURE CALCULATIONS
selected inversion parallel algorithm electronic structure calculation
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2015/7/14
An efficient parallel algorithm is presented for computing selected components of A−1 where A is a structured symmetric sparse matrix. Calculations of this type are useful for several applicatio...
POLE EXPANSION FOR SOLVING A TYPE OF PARAMETRIZED LINEAR SYSTEMS IN ELECTRONIC STRUCTURE CALCULATIONS
Pole expansion approximation theory parametrized linear systems electronic structure calculation
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2015/7/14
We present a new method for solving parametrized linear systems. Under certain assumptions on the parametrization, solutions to the linear systems for all parameters can be accurately approximated by ...
Direct Minimization for Ensemble Electronic Structure Calculations
Direct Minimization Ensemble Electronic Structure Calculations Computational Physics
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2012/4/19
We consider a direct optimization approach for ensemble density functional theory electronic structure calculations. The update operator for the electronic orbitals takes the structure of the Stiefel ...
Direct minimization of electronic structure calculations with Householder reflections
Direct minimization of electronic structure calculations Householder reflections Computational Physics
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2012/4/19
We consider a minimization scheme based on the Householder transport operator for the Grassman manifold, where a point on the manifold is represented by a m x n matrix with orthonormal columns. In par...
A new parametrizable model of molecular electronic structure
parametrizable molecular electronic structure
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2011/9/6
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over a...
FEAST fundamental framework for electronic structure calculations
fundamental framework electronic structure calculations
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2011/9/14
In a recent article [1], FEAST has been presented as a general purpose eigenvalue algorithm which is ideally suited for addressing the numerical challenges in electronic structure calculations.Here, F...
First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene
TiY2N@C80 Electronic structure Doping Chemical modification First-principles calculation
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2012/4/5
We present a first-principles study on the geometric, vibrational and electronic properties of a novel Y-based non-scandium mixed-metal nitride clusterfullerene (TiY2N@C80). Theoretical results indica...
Overlapping fragments method for electronic structure calculation of large systems
fragments method electronic structure calculation of large systems
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2010/11/25
We present a method for the calculation of electronic structure of systems that contain tens of
thousands of atoms. The method is based on the division of the system into mutually overlapping
fragme...
Electronic structure of an antiferromagnetic metal: CaCrO3
Electronic structure antiferromagnetic metal: CaCrO3
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2010/11/19
We report on the electronic structure of the perovskite oxide CaCrO3 using valence-band, corelevel,and Cr 2p − 3d resonant photoemission spectroscopy (PES). Despite its antiferromagnetic order, ...
Local electronic structure of Fe$^{2+}$ impurities in MgO thin films: Temperature-dependent soft x-ray absorption spectroscopy study
Local electronic structure of Fe$^{2+}$ impurities Temperature-dependent soft x-ray absorption spectroscopy study
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2010/11/18
We report on the local electronic structure of Fe impurities in MgO thin films. Using soft x-ray absorption spectroscopy (XAS) we verified that the Fe impurities are all in the 2+ valence state.The fi...