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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 combined high-pressure experimental and theoretical study of the electronic band-structure of scheelite-type AWO4 (A = Ca, Sr, Ba, Pb) compounds
high-pressure experimental theoretical study the electronic band-structure scheelite-type AWO4
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2011/8/17
Abstract: The optical-absorption edge of single crystals of CaWO4, SrWO4, BaWO4, and PbWO4 has been measured under high pressure up to ~20 GPa at room temperature. From the measurements we have obtain...
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...
Ab-Initio Electronic Properties of Rutile TiO2
Ab-Initio Electronic Properties Rutile TiO2
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2010/11/18
Self-consistent ab- initio electronic energy band structure of rutile TiO2 are reported within
the local density functional (LDF) formalism. Our first principle, non-relativistic and ground
state ca...
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...