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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...
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 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 ...
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...
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 ...
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...
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 ...
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 ...
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 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...
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...
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...
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...
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, ...
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...

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