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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 ...