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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...
Overlapping fragments method for electronic structure calculation of large systems
fragments method electronic structure calculation of large systems
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...
Efficient Algorithm for Asymptotics-Based CI and Electronic Structure of Transition Metal Atoms
Efficient Algorithm Asymptotics-Based CI Electronic Structure Transition Metal Atoms
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...