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Listar por autor "Wagner, Albert F."

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SIESTA-SIPs: Massively parallel spectrum-slicing eigensolver for an ab initio molecular dynamics package

Keçeli, Murat; Corsetti, Fabiano; Campos, Carmen; Roman, Jose E.; Zhang, Hong; Vazquez-Mayagoitia, Alvaro; Zapol, Peter; Wagner, Albert F. (John Wiley & Sons, 2018)

[EN] Integration of Shift-and-Invert Parallel Spectral Transformation (SIPs) eigensolver (as implemented in the SLEPc library) into an ab initio molecular dynamics package, SIESTA, is described. The effectiveness of the ...

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