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搜索结果: 1-15 共查到electronic structure相关记录46条 . 查询时间(0.062 秒)
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 ...
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...
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...
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...
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 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...

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