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Studies of the Electronic Structure of Metallocene-based Second-order Non-linear Optical Dyes
Electronic Structure Metallocene Second-order Non linear Optical Dyes
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
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
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
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
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
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 ...
Reformulation of the Muffin-Tin Problem in Electronic Structure Calculations within the FEAST Framework
Electronic Structure FEAST Muffin-tin Density Functional Theory
2014/12/8
This thesis describes an accurate and scalable computational method designed to perform nanoelectronic structure calculations. Built around the FEAST framework, this method directly addresses the nonl...
A Non-Linear Eigensolver-Based Alternative to Traditional Self-Consistent Electronic Structure Calculation Methods
density functional theory electronic structure eigenvalue self consistent field FEAST
2014/12/8
This thesis presents a means of enhancing the iterative calculation techniques used in electronic structure calculations, particularly Kohn-Sham DFT. Based on the subspace iteration method of the FEAS...
Direct Minimization for Ensemble Electronic Structure Calculations
Direct Minimization Ensemble Electronic Structure Calculations Computational Physics
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
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...
First-principles calculations of the electronic structure of open-shell condensed matter systems
First-principles calculations electronic structure open-shell matter systems
2012/2/24
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 ...
A new parametrizable model of molecular electronic structure
parametrizable molecular electronic structure
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
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
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...
First-principle electronic structure calculations within real-space mesh framework: Applications to atoms, molecules and nanostructures
Applied sciences All-electron calculations Electronic structure Real-space mesh techniques Carbon nanotubes
2014/11/7
This dissertation is organized as follows. Beginning with physical background discussions of many-body problems, Chapter 1 introduces the central Kohn-Sham equations of Density Functional Theory for e...