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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...
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...
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...
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...
Electronic Structure Studies of Detwinned BaFe$_2$As$_2$ by Photoemission
Electronic Structure Studies Photoemission
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2010/11/18
We performed angle resolved photoelectron spectroscopy (ARPES) studies on mechanically de-
twinned BaFe2As2. We observe clear band dispersions and the shapes and characters of the Fermi
surfaces are...
General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO$_3$ and the Mott Transition in Ca$_{2-x}$Sr$_{x}$RuO$_4$
General DFT++ method implemented projector augmented waves Mott Transition
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2010/11/24
The realistic description of correlated electron systems has taken an important step forward a few years ago as the combination of density functional methods and the dynamical mean-field theory was co...
Model for the electronic structure, Fermi arcs, and pseudogap in cuprate superconductors
Fermi arcs, and pseudogap in cuprate Fermi arcs cuprate superconductors
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2010/11/23
We suggest a model for electronic structure of cuprate superconductors that makes it possible
to describe evolution of this structure with the doping and provides a new explanation for a number of ty...
Electronic structure of pristine and K-doped solid picene: Non-rigid-band change and its implication for electron-intramolecular-vibration interaction
Electronic structure of pristine K-doped solid picene: Non-rigid-band change electron-intramolecular-vibration interaction
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2010/11/19
We use photoemission spectroscopy to study electronic structures of pristine and K-doped
solid picene. The valence band spectrum of pristine picene consists of three main features
with no state at t...
Efficient Algorithm for Asymptotics-Based CI and Electronic Structure of Transition Metal Atoms
Efficient Algorithm Asymptotics-Based CI Electronic Structure Transition Metal Atoms
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2010/10/19
Asymptotics-based CI methods1 are a class of Configuration-Interaction (CI) methods for atoms which reproduce,at fixed finite subspace dimension, the exact Schr¨odinger eigenstates in the limit of fix...
ab initio Study of Electronic Structure and Magnetic
Properties of a Novel Two-Dimensional Copper(II)-Radical Complex
[Cu(NTTmPy)2(N3)2]n
organic magnet electronic structure
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2007/8/15
2004Vol.41No.1pp.119-122DOI:
ab initio Study of Electronic Structure and Magnetic
Properties of a Novel Two-Dimensional Copper(II)-Radical Complex
[Cu(NTTmPy)2(N3)2]n
YAO Kai-Lun,...
Studies on Electronic Structure and Magnetic Properties of an Organic
Magnet with Metallic
Mn2+ and
Cu2+
Ions
density-functional theory non purely organic magnet electronic structure
ferromagnetic properties
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2007/8/15
2004Vol.42No.5pp.798-800DOI:
Studies on Electronic Structure and Magnetic Properties of an Organic
Magnet with Metallic
Mn2+ and
Cu2+
Ions
YAO Jian-Guo1 and PENG Guang-Xiong2
...
Ab Initio Study of Half-Metallic Feature and Electronic Structure of A2FeMoO6 (A=Ba,Ca) Magnetic System
Electronic structure Half metallic Complex Perovskite
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2010/9/29
We report several ab initio calculations performed over the A2FeMoO6 (A=Ba, Ca) double perovskite. Results show that it is an insulator for the spin up orientation and conductor for the other one. We ...