Semidirect algorithms for third-order electron propagator calculations
作者： V. G. Zakrzewski , J. V. Ortiz
关键词: Basis (linear algebra) 、 Ionization energy 、 Propagator 、 Matrix (mathematics) 、 Quantum mechanics 、 Algorithm 、 Electron 、 Diagonal 、 Molecular symmetry 、 Physics 、 Atomic orbital
摘要: An efficient procedure for third-order electron propagator calculations of ionization energies and affinities is reported. Diagonal self-energy expressions that are suitable large molecules empolyed. The outer-valence Green's function method also implemented. integral transformation program direct semidirect algorithms modified to store only nonzero integrals according Abelian point group symmetry. Contributions matrix elements depend on repulsion with four virtual orbital indices computed in a way. Intermediate batches created by sort procedures while avoiding storage transformed the main memory. This permits calculation binding C 231 atomic basis Zn(C5H5)2 220 an IBM RISC/6000 Model 550. During these calculations, CPU engaged approximately 90% time. © 1995 John Wiley & Sons, Inc.
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