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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 ...
专著信息
书名
Reactions of zirconium and hafnium atoms with ammonia. Matrix infrared spectra and density functional calculations of the MNH3 and H2MNH (M=Zr and Hf) molecules.
语种
英文
撰写或编译
作者
M. F. Zhou,M. H...